2825 lines
178 KiB
Plaintext
2825 lines
178 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H6.inp
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Output=C2H6.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39805.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39806.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:43:04 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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C 1 AA
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H 1 AH 2 HAA
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H 1 AH 2 HAA 3 120. 0
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H 1 AH 2 HAA 3 -120. 0
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H 2 AH 1 HAA 3 180. 0
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H 2 AH 1 HAA 6 120. 0
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H 2 AH 1 HAA 6 -120. 0
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Variables:
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AA 1.53004
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AH 1.09485
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HAA 111.37414
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NAtoms= 8 NQM= 8 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 4 5 6 7 8
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IAtWgt= 12 12 1 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Mon Mar 25 23:43:05 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 6 0 0.000000 0.000000 1.530036
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3 1 0 1.019544 0.000000 -0.399024
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4 1 0 -0.509772 -0.882951 -0.399024
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5 1 0 -0.509772 0.882951 -0.399024
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6 1 0 -1.019544 0.000000 1.929061
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7 1 0 0.509772 -0.882951 1.929061
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8 1 0 0.509772 0.882951 1.929061
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.530036 0.000000
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3 H 1.094847 2.181913 0.000000
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4 H 1.094847 2.181913 1.765902 0.000000
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5 H 1.094847 2.181913 1.765902 1.765902 0.000000
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6 H 2.181913 1.094847 3.094812 2.541545 2.541545
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7 H 2.181913 1.094847 2.541545 2.541545 3.094812
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8 H 2.181913 1.094847 2.541545 3.094812 2.541545
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6 7 8
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6 H 0.000000
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7 H 1.765902 0.000000
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8 H 1.765902 1.765902 0.000000
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Stoichiometry C2H6
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Framework group D3D[C3(C.C),3SGD(H2)]
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Deg. of freedom 3
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Full point group D3D NOp 12
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Largest Abelian subgroup C2H NOp 4
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Largest concise Abelian subgroup C2H NOp 4
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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 0.765018
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2 6 0 0.000000 0.000000 -0.765018
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3 1 0 0.000000 1.019544 1.164042
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4 1 0 -0.882951 -0.509772 1.164042
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5 1 0 0.882951 -0.509772 1.164042
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6 1 0 0.000000 -1.019544 -1.164042
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7 1 0 -0.882951 0.509772 -1.164042
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8 1 0 0.882951 0.509772 -1.164042
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---------------------------------------------------------------------
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Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
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Leave Link 202 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 74 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 1.445674818533
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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 1.445674818533
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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 1.445674818533
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.445674818533
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.445674818533
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.445674818533
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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 C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.445674818533
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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 C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.445674818533
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.445674818533
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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 C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.445674818533
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.445674818533
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0.5500000000D+00 0.1000000000D+01
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Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.926659236075 2.199721355249
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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 14 S 1 bf 30 - 30 0.000000000000 1.926659236075 2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.926659236075 2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 16 S 3 bf 34 - 34 -1.668535842877 -0.963329618038 2.199721355249
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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 H4 Shell 17 S 1 bf 35 - 35 -1.668535842877 -0.963329618038 2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 18 P 1 bf 36 - 38 -1.668535842877 -0.963329618038 2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 19 S 3 bf 39 - 39 1.668535842877 -0.963329618038 2.199721355249
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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 H5 Shell 20 S 1 bf 40 - 40 1.668535842877 -0.963329618038 2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 21 P 1 bf 41 - 43 1.668535842877 -0.963329618038 2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 22 S 3 bf 44 - 44 0.000000000000 -1.926659236075 -2.199721355249
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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 H6 Shell 23 S 1 bf 45 - 45 0.000000000000 -1.926659236075 -2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 24 P 1 bf 46 - 48 0.000000000000 -1.926659236075 -2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H7 Shell 25 S 3 bf 49 - 49 -1.668535842877 0.963329618038 -2.199721355249
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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 H7 Shell 26 S 1 bf 50 - 50 -1.668535842877 0.963329618038 -2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H7 Shell 27 P 1 bf 51 - 53 -1.668535842877 0.963329618038 -2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H8 Shell 28 S 3 bf 54 - 54 1.668535842877 0.963329618038 -2.199721355249
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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 H8 Shell 29 S 1 bf 55 - 55 1.668535842877 0.963329618038 -2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H8 Shell 30 P 1 bf 56 - 58 1.668535842877 0.963329618038 -2.199721355249
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0.7270000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of BG symmetry.
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There are 10 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of BU symmetry.
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There are 19 symmetry adapted basis functions of AG symmetry.
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There are 10 symmetry adapted basis functions of BG symmetry.
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There are 10 symmetry adapted basis functions of AU symmetry.
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There are 19 symmetry adapted basis functions of BU symmetry.
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58 basis functions, 108 primitive gaussians, 60 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 58 RedAO= T EigKep= 8.08D-03 NBF= 19 10 10 19
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NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 10 19
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Leave Link 302 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -79.4977204862926
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
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Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU)
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(A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G)
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(A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G)
|
|
(A1G) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG)
|
|
(EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G)
|
|
(EG) (EG) (EU) (EU)
|
|
The electronic state of the initial guess is 1-A1G.
|
|
Leave Link 401 at Mon Mar 25 23:43:05 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2361534.
|
|
IVT= 30690 IEndB= 30690 NGot= 33554432 MDV= 32776247
|
|
LenX= 32776247 LenY= 32772206
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -79.0594383820183
|
|
DIIS: error= 5.95D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -79.0594383820183 IErMin= 1 ErrMin= 5.95D-02
|
|
ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-01 BMatP= 1.73D-01
|
|
IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.604 Goal= None Shift= 0.000
|
|
GapD= 0.604 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=7.58D-03 MaxDP=1.18D-01 OVMax= 1.38D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -79.2027749897053 Delta-E= -0.143336607687 Rises=F Damp=F
|
|
DIIS: error= 2.50D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -79.2027749897053 IErMin= 2 ErrMin= 2.50D-02
|
|
ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.73D-01
|
|
IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01
|
|
Coeff-Com: 0.276D+00 0.724D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.207D+00 0.793D+00
|
|
Gap= 0.678 Goal= None Shift= 0.000
|
|
RMSDP=2.47D-03 MaxDP=3.16D-02 DE=-1.43D-01 OVMax= 5.55D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -79.2338917900349 Delta-E= -0.031116800330 Rises=F Damp=F
|
|
DIIS: error= 4.00D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -79.2338917900349 IErMin= 3 ErrMin= 4.00D-03
|
|
ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-04 BMatP= 3.18D-02
|
|
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02
|
|
Coeff-Com: -0.309D-01 0.774D-01 0.954D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.297D-01 0.743D-01 0.955D+00
|
|
Gap= 0.670 Goal= None Shift= 0.000
|
|
RMSDP=4.08D-04 MaxDP=6.09D-03 DE=-3.11D-02 OVMax= 9.26D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -79.2348805345772 Delta-E= -0.000988744542 Rises=F Damp=F
|
|
DIIS: error= 8.56D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -79.2348805345772 IErMin= 4 ErrMin= 8.56D-04
|
|
ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 8.29D-04
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03
|
|
Coeff-Com: 0.101D-02-0.295D-01-0.156D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.999D-03-0.292D-01-0.154D+00 0.118D+01
|
|
Gap= 0.671 Goal= None Shift= 0.000
|
|
RMSDP=9.01D-05 MaxDP=8.62D-04 DE=-9.89D-04 OVMax= 2.50D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -79.2349053489636 Delta-E= -0.000024814386 Rises=F Damp=F
|
|
DIIS: error= 1.12D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -79.2349053489636 IErMin= 5 ErrMin= 1.12D-04
|
|
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 1.15D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
|
|
Coeff-Com: 0.111D-02-0.944D-03-0.240D-01-0.139D+00 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.111D-02-0.943D-03-0.240D-01-0.139D+00 0.116D+01
|
|
Gap= 0.671 Goal= None Shift= 0.000
|
|
RMSDP=2.49D-05 MaxDP=2.06D-04 DE=-2.48D-05 OVMax= 5.41D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -79.2349063023713 Delta-E= -0.000000953408 Rises=F Damp=F
|
|
DIIS: error= 9.81D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -79.2349063023713 IErMin= 6 ErrMin= 9.81D-06
|
|
ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 3.75D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01
|
|
Coeff: -0.220D-03 0.377D-03 0.638D-02 0.200D-01-0.262D+00 0.124D+01
|
|
Gap= 0.671 Goal= None Shift= 0.000
|
|
RMSDP=2.88D-06 MaxDP=2.47D-05 DE=-9.53D-07 OVMax= 4.69D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -79.2349063081709 Delta-E= -0.000000005800 Rises=F Damp=F
|
|
DIIS: error= 4.17D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -79.2349063081709 IErMin= 7 ErrMin= 4.17D-07
|
|
ErrMax= 4.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-12 BMatP= 2.59D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00
|
|
Coeff-Com: 0.123D+01
|
|
Coeff: 0.451D-04-0.827D-04-0.133D-02-0.394D-02 0.544D-01-0.274D+00
|
|
Coeff: 0.123D+01
|
|
Gap= 0.671 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-07 MaxDP=1.09D-06 DE=-5.80D-09 OVMax= 1.37D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -79.2349063081865 Delta-E= -0.000000000016 Rises=F Damp=F
|
|
DIIS: error= 4.37D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -79.2349063081865 IErMin= 8 ErrMin= 4.37D-08
|
|
ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 9.97D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01
|
|
Coeff-Com: -0.146D+00 0.113D+01
|
|
Coeff: -0.350D-05 0.525D-05 0.993D-04 0.330D-03-0.423D-02 0.205D-01
|
|
Coeff: -0.146D+00 0.113D+01
|
|
Gap= 0.671 Goal= None Shift= 0.000
|
|
RMSDP=6.73D-09 MaxDP=5.68D-08 DE=-1.57D-11 OVMax= 1.19D-07
|
|
|
|
SCF Done: E(ROHF) = -79.2349063082 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.67D-08 -V/T= 2.0020
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.907514686800D+01 PE=-2.679078262290D+02 EE= 6.745554894983D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:43:05 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= 12 NOp2=4 NOpUse= 12 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
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.11D-04
|
|
Largest core mixing into a valence orbital is 4.29D-05
|
|
Largest valence mixing into a core orbital is 1.11D-04
|
|
Largest core mixing into a valence orbital is 4.29D-05
|
|
Range of M.O.s used for correlation: 3 58
|
|
NBasis= 58 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 56 NOA= 7 NOB= 7 NVA= 49 NVB= 49
|
|
Singles contribution to E2= -0.1372746500D-14
|
|
Leave Link 801 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33306961
|
|
LASXX= 139337 LTotXX= 139337 LenRXX= 289241
|
|
LTotAB= 149904 MaxLAS= 290080 LenRXY= 0
|
|
NonZer= 428578 LenScr= 1179648 LnRSAI= 290080
|
|
LnScr1= 786432 LExtra= 0 Total= 2545401
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 7 LenV= 33306961
|
|
LASXX= 139337 LTotXX= 139337 LenRXX= 254274
|
|
LTotAB= 114937 MaxLAS= 290080 LenRXY= 0
|
|
NonZer= 393611 LenScr= 1179648 LnRSAI= 290080
|
|
LnScr1= 786432 LExtra= 0 Total= 2510434
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1110870572D-01 E2= -0.3131176341D-01
|
|
alpha-beta T2 = 0.8054911804D-01 E2= -0.2397068559D+00
|
|
beta-beta T2 = 0.1110870572D-01 E2= -0.3131176341D-01
|
|
ANorm= 0.1050126911D+01
|
|
E2 = -0.3023303828D+00 EUMP2 = -0.79537236690942D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79234906308D+02 E(PMP2)= -0.79537236691D+02
|
|
Leave Link 804 at Mon Mar 25 23:43:06 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2290634.
|
|
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= 1711 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.37711845D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.9474455D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2970456729
|
|
E3= -0.32333115D-01 EROMP3= -0.79569569806D+02
|
|
E4(SDQ)= -0.41717992D-02 ROMP4(SDQ)= -0.79573741605D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29695165 E(Corr)= -79.531857961
|
|
NORM(A)= 0.10482896D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3696056D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3018655625
|
|
DE(Corr)= -0.32873768 E(CORR)= -79.563643984 Delta=-3.18D-02
|
|
NORM(A)= 0.10498342D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.8917143D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3274565835
|
|
DE(Corr)= -0.32990906 E(CORR)= -79.564815373 Delta=-1.17D-03
|
|
NORM(A)= 0.10595971D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3315922D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3422235292
|
|
DE(Corr)= -0.33619823 E(CORR)= -79.571104537 Delta=-6.29D-03
|
|
NORM(A)= 0.10665472D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.9349645D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3398119607
|
|
DE(Corr)= -0.34010081 E(CORR)= -79.575007116 Delta=-3.90D-03
|
|
NORM(A)= 0.10654270D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.2260900D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3394107393
|
|
DE(Corr)= -0.33950677 E(CORR)= -79.574413076 Delta= 5.94D-04
|
|
NORM(A)= 0.10652403D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.2465652D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3394109697
|
|
DE(Corr)= -0.33941023 E(CORR)= -79.574316538 Delta= 9.65D-05
|
|
NORM(A)= 0.10652404D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.0304962D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3394102555
|
|
DE(Corr)= -0.33941065 E(CORR)= -79.574316958 Delta=-4.21D-07
|
|
NORM(A)= 0.10652398D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.5030293D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3394102067
|
|
DE(Corr)= -0.33941014 E(CORR)= -79.574316450 Delta= 5.08D-07
|
|
NORM(A)= 0.10652399D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.9783887D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3394102219
|
|
DE(Corr)= -0.33941022 E(CORR)= -79.574316528 Delta=-7.79D-08
|
|
NORM(A)= 0.10652399D+01
|
|
CI/CC converged in 10 iterations to DelEn=-7.79D-08 Conv= 1.00D-07 ErrA1= 6.98D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.47D-02
|
|
Time for triples= 74.26 seconds.
|
|
T4(CCSD)= -0.84724202D-02
|
|
T5(CCSD)= 0.16166190D-03
|
|
CCSD(T)= -0.79582627286D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 79.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
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|
|
**********************************************************************
|
|
|
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Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU)
|
|
(A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
|
(A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A2G)
|
|
(A1G) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (EG)
|
|
(EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G)
|
|
(EG) (EG) (EU) (EU)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353
|
|
Alpha occ. eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445
|
|
Alpha virt. eigenvalues -- 0.18638 0.23499 0.25487 0.25487 0.28563
|
|
Alpha virt. eigenvalues -- 0.28563 0.39750 0.59042 0.59042 0.60921
|
|
Alpha virt. eigenvalues -- 0.69175 0.69175 0.84375 0.89122 0.89122
|
|
Alpha virt. eigenvalues -- 0.89354 0.89354 0.91505 0.95425 1.12633
|
|
Alpha virt. eigenvalues -- 1.12633 1.22668 1.46087 1.46087 1.55993
|
|
Alpha virt. eigenvalues -- 1.69229 1.70095 1.87517 1.88064 1.88064
|
|
Alpha virt. eigenvalues -- 1.92849 1.92849 1.94961 1.94961 1.95865
|
|
Alpha virt. eigenvalues -- 2.08421 2.08421 2.32536 2.33069 2.44495
|
|
Alpha virt. eigenvalues -- 2.44495 2.54487 2.54487 2.75140 2.76486
|
|
Alpha virt. eigenvalues -- 2.87770 2.87770 2.94188 2.94188
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
|
|
Eigenvalues -- -11.22024 -11.21966 -1.01600 -0.84064 -0.59353
|
|
1 1 C 1S 0.70517 0.70527 -0.14122 -0.12092 0.00000
|
|
2 2S 0.01313 0.01322 0.27564 0.24782 0.00000
|
|
3 3S -0.00515 -0.00822 0.18018 0.14653 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.30146
|
|
6 4PZ 0.00008 0.00020 -0.06848 0.12146 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.13510
|
|
9 5PZ -0.00023 0.00132 -0.02614 0.05746 0.00000
|
|
10 6D 0 -0.00031 0.00002 0.01599 -0.01450 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00222
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01275
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.70517 -0.70527 -0.14122 0.12092 0.00000
|
|
16 2S 0.01313 -0.01322 0.27564 -0.24782 0.00000
|
|
17 3S -0.00515 0.00822 0.18018 -0.14653 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.30146
|
|
20 4PZ -0.00008 0.00020 0.06848 0.12146 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.13510
|
|
23 5PZ 0.00023 0.00132 0.02614 0.05746 0.00000
|
|
24 6D 0 -0.00031 -0.00002 0.01599 0.01450 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.01275
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00004 0.00016 0.11653 0.16091 0.24015
|
|
30 2S 0.00096 0.00078 0.01153 0.02879 0.08137
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00029 0.00031 -0.01597 -0.01871 -0.01391
|
|
33 3PZ 0.00005 0.00011 -0.00669 -0.00488 -0.00797
|
|
34 4 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007
|
|
35 2S 0.00096 0.00078 0.01153 0.02879 -0.04069
|
|
36 3PX -0.00025 -0.00027 0.01383 0.01621 -0.00983
|
|
37 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313
|
|
38 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399
|
|
39 5 H 1S -0.00004 0.00016 0.11653 0.16091 -0.12007
|
|
40 2S 0.00096 0.00078 0.01153 0.02879 -0.04069
|
|
41 3PX 0.00025 0.00027 -0.01383 -0.01621 0.00983
|
|
42 3PY -0.00015 -0.00015 0.00798 0.00936 0.00313
|
|
43 3PZ 0.00005 0.00011 -0.00669 -0.00488 0.00399
|
|
44 6 H 1S -0.00004 -0.00016 0.11653 -0.16091 -0.24015
|
|
45 2S 0.00096 -0.00078 0.01153 -0.02879 -0.08137
|
|
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3PY -0.00029 0.00031 0.01597 -0.01871 -0.01391
|
|
48 3PZ -0.00005 0.00011 0.00669 -0.00488 -0.00797
|
|
49 7 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007
|
|
50 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069
|
|
51 3PX -0.00025 0.00027 0.01383 -0.01621 0.00983
|
|
52 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313
|
|
53 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399
|
|
54 8 H 1S -0.00004 -0.00016 0.11653 -0.16091 0.12007
|
|
55 2S 0.00096 -0.00078 0.01153 -0.02879 0.04069
|
|
56 3PX 0.00025 -0.00027 -0.01383 0.01621 -0.00983
|
|
57 3PY 0.00015 -0.00015 -0.00798 0.00936 0.00313
|
|
58 3PZ -0.00005 0.00011 0.00669 -0.00488 0.00399
|
|
6 7 8 9 10
|
|
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
|
|
Eigenvalues -- -0.59353 -0.50828 -0.48445 -0.48445 0.18638
|
|
1 1 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009
|
|
2 2S 0.00000 -0.04157 0.00000 0.00000 0.04255
|
|
3 3S 0.00000 -0.05345 0.00000 0.00000 1.49467
|
|
4 4PX 0.30146 0.00000 0.00000 0.29918 0.00000
|
|
5 4PY 0.00000 0.00000 0.29918 0.00000 0.00000
|
|
6 4PZ 0.00000 0.40323 0.00000 0.00000 0.10392
|
|
7 5PX 0.13510 0.00000 0.00000 0.14570 0.00000
|
|
8 5PY 0.00000 0.00000 0.14570 0.00000 0.00000
|
|
9 5PZ 0.00000 0.19208 0.00000 0.00000 0.41330
|
|
10 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262
|
|
11 6D+1 -0.00222 0.00000 0.00000 0.02672 0.00000
|
|
12 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000
|
|
14 6D-2 -0.01275 0.00000 0.00000 -0.01906 0.00000
|
|
15 2 C 1S 0.00000 0.01553 0.00000 0.00000 -0.08009
|
|
16 2S 0.00000 -0.04157 0.00000 0.00000 0.04255
|
|
17 3S 0.00000 -0.05345 0.00000 0.00000 1.49467
|
|
18 4PX 0.30146 0.00000 0.00000 -0.29918 0.00000
|
|
19 4PY 0.00000 0.00000 -0.29918 0.00000 0.00000
|
|
20 4PZ 0.00000 -0.40323 0.00000 0.00000 -0.10392
|
|
21 5PX 0.13510 0.00000 0.00000 -0.14570 0.00000
|
|
22 5PY 0.00000 0.00000 -0.14570 0.00000 0.00000
|
|
23 5PZ 0.00000 -0.19208 0.00000 0.00000 -0.41330
|
|
24 6D 0 0.00000 -0.02770 0.00000 0.00000 -0.00262
|
|
25 6D+1 0.00222 0.00000 0.00000 0.02672 0.00000
|
|
26 6D-1 0.00000 0.00000 0.02672 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.01906 0.00000 0.00000
|
|
28 6D-2 0.01275 0.00000 0.00000 -0.01906 0.00000
|
|
29 3 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648
|
|
30 2S 0.00000 0.05457 0.14693 0.00000 -0.67799
|
|
31 3PX 0.00880 0.00000 0.00000 0.00983 0.00000
|
|
32 3PY 0.00000 -0.00997 -0.01154 0.00000 0.00914
|
|
33 3PZ 0.00000 0.00671 -0.00986 0.00000 0.00455
|
|
34 4 H 1S -0.20797 0.11222 -0.14107 -0.24434 -0.00648
|
|
35 2S -0.07047 0.05457 -0.07346 -0.12724 -0.67799
|
|
36 3PX -0.00823 0.00863 -0.00925 -0.00619 -0.00792
|
|
37 3PY -0.00983 0.00498 0.00449 -0.00925 -0.00457
|
|
38 3PZ 0.00690 0.00671 0.00493 0.00854 0.00455
|
|
39 5 H 1S 0.20797 0.11222 -0.14107 0.24434 -0.00648
|
|
40 2S 0.07047 0.05457 -0.07346 0.12724 -0.67799
|
|
41 3PX -0.00823 -0.00863 0.00925 -0.00619 0.00792
|
|
42 3PY 0.00983 0.00498 0.00449 0.00925 -0.00457
|
|
43 3PZ -0.00690 0.00671 0.00493 -0.00854 0.00455
|
|
44 6 H 1S 0.00000 0.11222 0.28214 0.00000 -0.00648
|
|
45 2S 0.00000 0.05457 0.14693 0.00000 -0.67799
|
|
46 3PX 0.00880 0.00000 0.00000 -0.00983 0.00000
|
|
47 3PY 0.00000 0.00997 0.01154 0.00000 -0.00914
|
|
48 3PZ 0.00000 -0.00671 0.00986 0.00000 -0.00455
|
|
49 7 H 1S -0.20797 0.11222 -0.14107 0.24434 -0.00648
|
|
50 2S -0.07047 0.05457 -0.07346 0.12724 -0.67799
|
|
51 3PX -0.00823 0.00863 -0.00925 0.00619 -0.00792
|
|
52 3PY 0.00983 -0.00498 -0.00449 -0.00925 0.00457
|
|
53 3PZ -0.00690 -0.00671 -0.00493 0.00854 -0.00455
|
|
54 8 H 1S 0.20797 0.11222 -0.14107 -0.24434 -0.00648
|
|
55 2S 0.07047 0.05457 -0.07346 -0.12724 -0.67799
|
|
56 3PX -0.00823 -0.00863 0.00925 0.00619 0.00792
|
|
57 3PY -0.00983 -0.00498 -0.00449 0.00925 0.00457
|
|
58 3PZ 0.00690 -0.00671 -0.00493 -0.00854 -0.00455
|
|
11 12 13 14 15
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.23499 0.25487 0.25487 0.28563 0.28563
|
|
1 1 C 1S -0.09802 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.05219 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.91630 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.22169 0.00000 0.00000 0.19926
|
|
5 4PY 0.00000 0.00000 -0.22169 -0.19926 0.00000
|
|
6 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.84189 0.00000 0.00000 1.29321
|
|
8 5PY 0.00000 0.00000 -0.84189 -1.29321 0.00000
|
|
9 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.01035 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00194 0.00000 0.00000 0.01807
|
|
12 6D-1 0.00000 0.00000 -0.00194 -0.01807 0.00000
|
|
13 6D+2 0.00000 0.00000 0.01666 0.01033 0.00000
|
|
14 6D-2 0.00000 -0.01666 0.00000 0.00000 -0.01033
|
|
15 2 C 1S 0.09802 0.00000 0.00000 0.00000 0.00000
|
|
16 2S -0.05219 0.00000 0.00000 0.00000 0.00000
|
|
17 3S -1.91630 0.00000 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.22169 0.00000 0.00000 -0.19926
|
|
19 4PY 0.00000 0.00000 -0.22169 0.19926 0.00000
|
|
20 4PZ 0.03238 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.84189 0.00000 0.00000 -1.29321
|
|
22 5PY 0.00000 0.00000 -0.84189 1.29321 0.00000
|
|
23 5PZ 0.04339 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.01035 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 -0.00194 0.00000 0.00000 0.01807
|
|
26 6D-1 0.00000 0.00000 0.00194 -0.01807 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.01666 0.01033 0.00000
|
|
28 6D-2 0.00000 0.01666 0.00000 0.00000 -0.01033
|
|
29 3 H 1S -0.00339 0.00000 0.03024 0.03414 0.00000
|
|
30 2S -0.79539 0.00000 1.44606 1.59870 0.00000
|
|
31 3PX 0.00000 -0.00400 0.00000 0.00000 0.00017
|
|
32 3PY 0.01334 0.00000 -0.02074 -0.01728 0.00000
|
|
33 3PZ 0.00070 0.00000 -0.00628 -0.01669 0.00000
|
|
34 4 H 1S -0.00339 0.02619 -0.01512 -0.01707 0.02957
|
|
35 2S -0.79539 1.25233 -0.72303 -0.79935 1.38452
|
|
36 3PX -0.01155 0.01456 -0.01071 -0.00741 0.01300
|
|
37 3PY -0.00667 0.01071 -0.00218 -0.00445 0.00741
|
|
38 3PZ 0.00070 -0.00544 0.00314 0.00834 -0.01445
|
|
39 5 H 1S -0.00339 -0.02619 -0.01512 -0.01707 -0.02957
|
|
40 2S -0.79539 -1.25233 -0.72303 -0.79935 -1.38452
|
|
41 3PX 0.01155 0.01456 0.01071 0.00741 0.01300
|
|
42 3PY -0.00667 -0.01071 -0.00218 -0.00445 -0.00741
|
|
43 3PZ 0.00070 0.00544 0.00314 0.00834 0.01445
|
|
44 6 H 1S 0.00339 0.00000 -0.03024 0.03414 0.00000
|
|
45 2S 0.79539 0.00000 -1.44606 1.59870 0.00000
|
|
46 3PX 0.00000 -0.00400 0.00000 0.00000 -0.00017
|
|
47 3PY 0.01334 0.00000 -0.02074 0.01728 0.00000
|
|
48 3PZ 0.00070 0.00000 -0.00628 0.01669 0.00000
|
|
49 7 H 1S 0.00339 0.02619 0.01512 -0.01707 -0.02957
|
|
50 2S 0.79539 1.25233 0.72303 -0.79935 -1.38452
|
|
51 3PX 0.01155 0.01456 0.01071 -0.00741 -0.01300
|
|
52 3PY -0.00667 -0.01071 -0.00218 0.00445 0.00741
|
|
53 3PZ 0.00070 0.00544 0.00314 -0.00834 -0.01445
|
|
54 8 H 1S 0.00339 -0.02619 0.01512 -0.01707 0.02957
|
|
55 2S 0.79539 -1.25233 0.72303 -0.79935 1.38452
|
|
56 3PX -0.01155 0.01456 -0.01071 0.00741 -0.01300
|
|
57 3PY -0.00667 0.01071 -0.00218 0.00445 -0.00741
|
|
58 3PZ 0.00070 -0.00544 0.00314 -0.00834 0.01445
|
|
16 17 18 19 20
|
|
(A2U)--V (EU)--V (EU)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 0.39750 0.59042 0.59042 0.60921 0.69175
|
|
1 1 C 1S 0.05110 0.00000 0.00000 -0.00537 0.00000
|
|
2 2S -0.00450 0.00000 0.00000 0.13793 0.00000
|
|
3 3S -1.47587 0.00000 0.00000 0.38920 0.00000
|
|
4 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.10492 0.00000 -0.31204
|
|
6 4PZ 0.26017 0.00000 0.00000 -0.46661 0.00000
|
|
7 5PX 0.00000 0.47907 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.47907 0.00000 1.47189
|
|
9 5PZ 2.23532 0.00000 0.00000 0.88966 0.00000
|
|
10 6D 0 -0.00480 0.00000 0.00000 0.10329 0.00000
|
|
11 6D+1 0.00000 -0.09374 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.09374 0.00000 -0.01480
|
|
13 6D+2 0.00000 0.00000 -0.09571 0.00000 0.11193
|
|
14 6D-2 0.00000 0.09571 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.05110 0.00000 0.00000 -0.00537 0.00000
|
|
16 2S 0.00450 0.00000 0.00000 0.13793 0.00000
|
|
17 3S 1.47587 0.00000 0.00000 0.38920 0.00000
|
|
18 4PX 0.00000 -0.10492 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.10492 0.00000 0.31204
|
|
20 4PZ 0.26017 0.00000 0.00000 0.46661 0.00000
|
|
21 5PX 0.00000 0.47907 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.47907 0.00000 -1.47189
|
|
23 5PZ 2.23532 0.00000 0.00000 -0.88966 0.00000
|
|
24 6D 0 0.00480 0.00000 0.00000 0.10329 0.00000
|
|
25 6D+1 0.00000 0.09374 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.09374 0.00000 -0.01480
|
|
27 6D+2 0.00000 0.00000 0.09571 0.00000 0.11193
|
|
28 6D-2 0.00000 -0.09571 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.06928 0.00000 0.58353 -0.21206 -0.50986
|
|
30 2S -0.47430 0.00000 -0.20611 0.00936 -0.11111
|
|
31 3PX 0.00000 0.03175 0.00000 0.00000 0.00000
|
|
32 3PY -0.00071 0.00000 0.03238 -0.00045 -0.00712
|
|
33 3PZ 0.00346 0.00000 0.05379 0.00775 0.06710
|
|
34 4 H 1S -0.06928 0.50536 -0.29177 -0.21206 0.25493
|
|
35 2S -0.47430 -0.17850 0.10306 0.00936 0.05556
|
|
36 3PX 0.00062 -0.01635 0.02777 0.00039 -0.02371
|
|
37 3PY 0.00036 -0.02777 -0.01572 0.00022 0.03394
|
|
38 3PZ 0.00346 0.04658 -0.02689 0.00775 -0.03355
|
|
39 5 H 1S -0.06928 -0.50536 -0.29177 -0.21206 0.25493
|
|
40 2S -0.47430 0.17850 0.10306 0.00936 0.05556
|
|
41 3PX -0.00062 -0.01635 -0.02777 -0.00039 0.02371
|
|
42 3PY 0.00036 0.02777 -0.01572 0.00022 0.03394
|
|
43 3PZ 0.00346 -0.04658 -0.02689 0.00775 -0.03355
|
|
44 6 H 1S 0.06928 0.00000 -0.58353 -0.21206 -0.50986
|
|
45 2S 0.47430 0.00000 0.20611 0.00936 -0.11111
|
|
46 3PX 0.00000 0.03175 0.00000 0.00000 0.00000
|
|
47 3PY -0.00071 0.00000 0.03238 0.00045 0.00712
|
|
48 3PZ 0.00346 0.00000 0.05379 -0.00775 -0.06710
|
|
49 7 H 1S 0.06928 0.50536 0.29177 -0.21206 0.25493
|
|
50 2S 0.47430 -0.17850 -0.10306 0.00936 0.05556
|
|
51 3PX -0.00062 -0.01635 -0.02777 0.00039 -0.02371
|
|
52 3PY 0.00036 0.02777 -0.01572 -0.00022 -0.03394
|
|
53 3PZ 0.00346 -0.04658 -0.02689 -0.00775 0.03355
|
|
54 8 H 1S 0.06928 -0.50536 0.29177 -0.21206 0.25493
|
|
55 2S 0.47430 0.17850 -0.10306 0.00936 0.05556
|
|
56 3PX 0.00062 -0.01635 0.02777 -0.00039 0.02371
|
|
57 3PY 0.00036 -0.02777 -0.01572 -0.00022 -0.03394
|
|
58 3PZ 0.00346 0.04658 -0.02689 -0.00775 0.03355
|
|
21 22 23 24 25
|
|
(EG)--V (A2U)--V (EU)--V (EU)--V (EG)--V
|
|
Eigenvalues -- 0.69175 0.84375 0.89122 0.89122 0.89354
|
|
1 1 C 1S 0.00000 -0.03979 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.41426 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.44795 0.00000 0.00000 0.00000
|
|
4 4PX -0.31204 0.00000 -0.62651 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.62651 -0.57203
|
|
6 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000
|
|
7 5PX 1.47189 0.00000 1.33066 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 1.33066 1.17787
|
|
9 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.23092 0.00000 0.00000 0.00000
|
|
11 6D+1 -0.01480 0.00000 0.20914 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.20914 0.08384
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.15016 -0.22381
|
|
14 6D-2 0.11193 0.00000 -0.15016 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.03979 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 -0.41426 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 1.44795 0.00000 0.00000 0.00000
|
|
18 4PX 0.31204 0.00000 -0.62651 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 -0.62651 0.57203
|
|
20 4PZ 0.00000 -0.66691 0.00000 0.00000 0.00000
|
|
21 5PX -1.47189 0.00000 1.33066 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 1.33066 -1.17787
|
|
23 5PZ 0.00000 2.02440 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.23092 0.00000 0.00000 0.00000
|
|
25 6D+1 -0.01480 0.00000 -0.20914 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.20914 0.08384
|
|
27 6D+2 0.00000 0.00000 0.00000 0.15016 -0.22381
|
|
28 6D-2 0.11193 0.00000 0.15016 0.00000 0.00000
|
|
29 3 H 1S 0.00000 -0.16891 0.00000 0.08237 0.31893
|
|
30 2S 0.00000 -0.27394 0.00000 -1.28129 -1.14454
|
|
31 3PX 0.04763 0.00000 -0.02705 0.00000 0.00000
|
|
32 3PY 0.00000 0.01057 0.00000 0.19052 0.16647
|
|
33 3PZ 0.00000 -0.05739 0.00000 0.06089 0.10404
|
|
34 4 H 1S 0.44155 -0.16891 -0.07134 -0.04119 -0.15946
|
|
35 2S 0.09623 -0.27394 1.10963 0.64065 0.57227
|
|
36 3PX 0.00657 -0.00916 0.13613 0.09421 0.10427
|
|
37 3PY -0.02371 -0.00529 0.09421 0.02734 -0.01414
|
|
38 3PZ -0.05811 -0.05739 -0.05273 -0.03044 -0.05202
|
|
39 5 H 1S -0.44155 -0.16891 0.07134 -0.04119 -0.15946
|
|
40 2S -0.09623 -0.27394 -1.10963 0.64065 0.57227
|
|
41 3PX 0.00657 0.00916 0.13613 -0.09421 -0.10427
|
|
42 3PY 0.02371 -0.00529 -0.09421 0.02734 -0.01414
|
|
43 3PZ 0.05811 -0.05739 0.05273 -0.03044 -0.05202
|
|
44 6 H 1S 0.00000 0.16891 0.00000 -0.08237 0.31893
|
|
45 2S 0.00000 0.27394 0.00000 1.28129 -1.14454
|
|
46 3PX -0.04763 0.00000 -0.02705 0.00000 0.00000
|
|
47 3PY 0.00000 0.01057 0.00000 0.19052 -0.16647
|
|
48 3PZ 0.00000 -0.05739 0.00000 0.06089 -0.10404
|
|
49 7 H 1S -0.44155 0.16891 -0.07134 0.04119 -0.15946
|
|
50 2S -0.09623 0.27394 1.10963 -0.64065 0.57227
|
|
51 3PX -0.00657 0.00916 0.13613 -0.09421 0.10427
|
|
52 3PY -0.02371 -0.00529 -0.09421 0.02734 0.01414
|
|
53 3PZ -0.05811 -0.05739 0.05273 -0.03044 0.05202
|
|
54 8 H 1S 0.44155 0.16891 0.07134 0.04119 -0.15946
|
|
55 2S 0.09623 0.27394 -1.10963 -0.64065 0.57227
|
|
56 3PX -0.00657 -0.00916 0.13613 0.09421 -0.10427
|
|
57 3PY 0.02371 -0.00529 0.09421 0.02734 0.01414
|
|
58 3PZ 0.05811 -0.05739 -0.05273 -0.03044 0.05202
|
|
26 27 28 29 30
|
|
(EG)--V (A1G)--V (A2U)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.89354 0.91505 0.95425 1.12633 1.12633
|
|
1 1 C 1S 0.00000 0.04542 0.05657 0.00000 0.00000
|
|
2 2S 0.00000 -0.48394 -0.64182 0.00000 0.00000
|
|
3 3S 0.00000 1.01699 0.72587 0.00000 0.00000
|
|
4 4PX -0.57203 0.00000 0.00000 0.05949 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.05949
|
|
6 4PZ 0.00000 -0.37086 -0.25081 0.00000 0.00000
|
|
7 5PX 1.17787 0.00000 0.00000 0.04183 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.04183
|
|
9 5PZ 0.00000 0.39794 1.09384 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.11013 -0.13125 0.00000 0.00000
|
|
11 6D+1 0.08384 0.00000 0.00000 0.34366 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.34366
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.19606
|
|
14 6D-2 -0.22381 0.00000 0.00000 0.19606 0.00000
|
|
15 2 C 1S 0.00000 0.04542 -0.05657 0.00000 0.00000
|
|
16 2S 0.00000 -0.48394 0.64182 0.00000 0.00000
|
|
17 3S 0.00000 1.01699 -0.72587 0.00000 0.00000
|
|
18 4PX 0.57203 0.00000 0.00000 0.05949 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.05949
|
|
20 4PZ 0.00000 0.37086 -0.25081 0.00000 0.00000
|
|
21 5PX -1.17787 0.00000 0.00000 0.04183 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.04183
|
|
23 5PZ 0.00000 -0.39794 1.09384 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.11013 0.13125 0.00000 0.00000
|
|
25 6D+1 0.08384 0.00000 0.00000 -0.34366 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.34366
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.19606
|
|
28 6D-2 -0.22381 0.00000 0.00000 -0.19606 0.00000
|
|
29 3 H 1S 0.00000 0.36035 0.35041 0.00000 -0.09062
|
|
30 2S 0.00000 -0.43237 -0.73078 0.00000 -0.01291
|
|
31 3PX -0.07434 0.00000 0.00000 0.22380 0.00000
|
|
32 3PY 0.00000 0.14934 0.15709 0.00000 -0.07896
|
|
33 3PZ 0.00000 0.02292 0.02403 0.00000 0.16490
|
|
34 4 H 1S -0.27620 0.36035 0.35041 0.07848 0.04531
|
|
35 2S 0.99120 -0.43237 -0.73078 0.01118 0.00646
|
|
36 3PX 0.10627 -0.12933 -0.13605 -0.00327 -0.13110
|
|
37 3PY 0.10427 -0.07467 -0.07855 -0.13110 0.14811
|
|
38 3PZ -0.09011 0.02292 0.02403 -0.14281 -0.08245
|
|
39 5 H 1S 0.27620 0.36035 0.35041 -0.07848 0.04531
|
|
40 2S -0.99120 -0.43237 -0.73078 -0.01118 0.00646
|
|
41 3PX 0.10627 0.12933 0.13605 -0.00327 0.13110
|
|
42 3PY -0.10427 -0.07467 -0.07855 0.13110 0.14811
|
|
43 3PZ 0.09011 0.02292 0.02403 0.14281 -0.08245
|
|
44 6 H 1S 0.00000 0.36035 -0.35041 0.00000 0.09062
|
|
45 2S 0.00000 -0.43237 0.73078 0.00000 0.01291
|
|
46 3PX 0.07434 0.00000 0.00000 0.22380 0.00000
|
|
47 3PY 0.00000 -0.14934 0.15709 0.00000 -0.07896
|
|
48 3PZ 0.00000 -0.02292 0.02403 0.00000 0.16490
|
|
49 7 H 1S 0.27620 0.36035 -0.35041 0.07848 -0.04531
|
|
50 2S -0.99120 -0.43237 0.73078 0.01118 -0.00646
|
|
51 3PX -0.10627 -0.12933 0.13605 -0.00327 0.13110
|
|
52 3PY 0.10427 0.07467 -0.07855 0.13110 0.14811
|
|
53 3PZ -0.09011 -0.02292 0.02403 0.14281 -0.08245
|
|
54 8 H 1S -0.27620 0.36035 -0.35041 -0.07848 -0.04531
|
|
55 2S 0.99120 -0.43237 0.73078 -0.01118 -0.00646
|
|
56 3PX -0.10627 0.12933 -0.13605 -0.00327 -0.13110
|
|
57 3PY -0.10427 0.07467 -0.07855 -0.13110 0.14811
|
|
58 3PZ 0.09011 -0.02292 0.02403 -0.14281 -0.08245
|
|
31 32 33 34 35
|
|
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1U)--V
|
|
Eigenvalues -- 1.22668 1.46087 1.46087 1.55993 1.69229
|
|
1 1 C 1S -0.06450 0.00000 0.00000 -0.14167 0.00000
|
|
2 2S -1.29987 0.00000 0.00000 -1.49616 0.00000
|
|
3 3S 2.85061 0.00000 0.00000 6.23511 0.00000
|
|
4 4PX 0.00000 0.00000 -0.07316 0.00000 0.00000
|
|
5 4PY 0.00000 -0.07316 0.00000 0.00000 0.00000
|
|
6 4PZ 0.12355 0.00000 0.00000 -0.09835 0.00000
|
|
7 5PX 0.00000 0.00000 0.87811 0.00000 0.00000
|
|
8 5PY 0.00000 0.87811 0.00000 0.00000 0.00000
|
|
9 5PZ 0.48471 0.00000 0.00000 -1.75987 0.00000
|
|
10 6D 0 -0.11334 0.00000 0.00000 0.13056 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000
|
|
15 2 C 1S -0.06450 0.00000 0.00000 0.14167 0.00000
|
|
16 2S -1.29987 0.00000 0.00000 1.49616 0.00000
|
|
17 3S 2.85061 0.00000 0.00000 -6.23511 0.00000
|
|
18 4PX 0.00000 0.00000 0.07316 0.00000 0.00000
|
|
19 4PY 0.00000 0.07316 0.00000 0.00000 0.00000
|
|
20 4PZ -0.12355 0.00000 0.00000 -0.09835 0.00000
|
|
21 5PX 0.00000 0.00000 -0.87811 0.00000 0.00000
|
|
22 5PY 0.00000 -0.87811 0.00000 0.00000 0.00000
|
|
23 5PZ -0.48471 0.00000 0.00000 -1.75987 0.00000
|
|
24 6D 0 -0.11334 0.00000 0.00000 -0.13056 0.00000
|
|
25 6D+1 0.00000 0.00000 -0.27337 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.27337 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 -0.24255 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 -0.24255 0.00000 0.00000
|
|
29 3 H 1S -0.43692 -0.26373 0.00000 -0.62533 0.00000
|
|
30 2S -0.51452 -0.28435 0.00000 -0.29192 0.00000
|
|
31 3PX 0.00000 0.00000 -0.03179 0.00000 0.42736
|
|
32 3PY 0.03293 0.15537 0.00000 0.01445 0.00000
|
|
33 3PZ -0.01345 -0.37735 0.00000 0.06020 0.00000
|
|
34 4 H 1S -0.43692 0.13187 0.22840 -0.62533 0.00000
|
|
35 2S -0.51452 0.14217 0.24625 -0.29192 0.00000
|
|
36 3PX -0.02852 0.08104 0.10858 -0.01251 -0.21368
|
|
37 3PY -0.01647 0.01500 0.08104 -0.00723 0.37010
|
|
38 3PZ -0.01345 0.18867 0.32679 0.06020 0.00000
|
|
39 5 H 1S -0.43692 0.13187 -0.22840 -0.62533 0.00000
|
|
40 2S -0.51452 0.14217 -0.24625 -0.29192 0.00000
|
|
41 3PX 0.02852 -0.08104 0.10858 0.01251 -0.21368
|
|
42 3PY -0.01647 0.01500 -0.08104 -0.00723 -0.37010
|
|
43 3PZ -0.01345 0.18867 -0.32679 0.06020 0.00000
|
|
44 6 H 1S -0.43692 -0.26373 0.00000 0.62533 0.00000
|
|
45 2S -0.51452 -0.28435 0.00000 0.29192 0.00000
|
|
46 3PX 0.00000 0.00000 0.03179 0.00000 0.42736
|
|
47 3PY -0.03293 -0.15537 0.00000 0.01445 0.00000
|
|
48 3PZ 0.01345 0.37735 0.00000 0.06020 0.00000
|
|
49 7 H 1S -0.43692 0.13187 -0.22840 0.62533 0.00000
|
|
50 2S -0.51452 0.14217 -0.24625 0.29192 0.00000
|
|
51 3PX -0.02852 0.08104 -0.10858 0.01251 -0.21368
|
|
52 3PY 0.01647 -0.01500 0.08104 -0.00723 -0.37010
|
|
53 3PZ 0.01345 -0.18867 0.32679 0.06020 0.00000
|
|
54 8 H 1S -0.43692 0.13187 0.22840 0.62533 0.00000
|
|
55 2S -0.51452 0.14217 0.24625 0.29192 0.00000
|
|
56 3PX 0.02852 -0.08104 -0.10858 -0.01251 -0.21368
|
|
57 3PY 0.01647 -0.01500 -0.08104 -0.00723 0.37010
|
|
58 3PZ 0.01345 -0.18867 -0.32679 0.06020 0.00000
|
|
36 37 38 39 40
|
|
(A2G)--V (A1G)--V (EG)--V (EG)--V (EU)--V
|
|
Eigenvalues -- 1.70095 1.87517 1.88064 1.88064 1.92849
|
|
1 1 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.39812 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.00603 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.01630 0.05818
|
|
5 4PY 0.00000 0.00000 -0.01630 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.37267 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 1.17314 -0.16300
|
|
8 5PY 0.00000 0.00000 1.17314 0.00000 0.00000
|
|
9 5PZ 0.00000 0.66763 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.07190 0.44849
|
|
12 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.56439 -0.15079
|
|
15 2 C 1S 0.00000 -0.00295 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 0.39812 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 -0.00603 0.00000 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.01630 0.05818
|
|
19 4PY 0.00000 0.00000 0.01630 0.00000 0.00000
|
|
20 4PZ 0.00000 0.37267 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -1.17314 -0.16300
|
|
22 5PY 0.00000 0.00000 -1.17314 0.00000 0.00000
|
|
23 5PZ 0.00000 -0.66763 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.56593 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.07190 -0.44849
|
|
26 6D-1 0.00000 0.00000 0.07190 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.56439 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 -0.56439 0.15079
|
|
29 3 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000
|
|
30 2S 0.00000 0.03240 -0.14948 0.00000 0.00000
|
|
31 3PX 0.42769 0.00000 0.00000 -0.19680 0.07477
|
|
32 3PY 0.00000 -0.03654 -0.27243 0.00000 0.00000
|
|
33 3PZ 0.00000 -0.20538 0.16739 0.00000 0.00000
|
|
34 4 H 1S 0.00000 -0.16958 0.33619 0.58231 0.20078
|
|
35 2S 0.00000 0.03240 0.07474 0.12946 -0.23429
|
|
36 3PX -0.21384 0.03164 -0.03275 -0.25352 0.06783
|
|
37 3PY 0.37039 0.01827 -0.21571 -0.03275 -0.00401
|
|
38 3PZ 0.00000 -0.20538 -0.08369 -0.14496 0.47551
|
|
39 5 H 1S 0.00000 -0.16958 0.33619 -0.58231 -0.20078
|
|
40 2S 0.00000 0.03240 0.07474 -0.12946 0.23429
|
|
41 3PX -0.21384 -0.03164 0.03275 -0.25352 0.06783
|
|
42 3PY -0.37039 0.01827 -0.21571 0.03275 0.00401
|
|
43 3PZ 0.00000 -0.20538 -0.08369 0.14496 -0.47551
|
|
44 6 H 1S 0.00000 -0.16958 -0.67239 0.00000 0.00000
|
|
45 2S 0.00000 0.03240 -0.14948 0.00000 0.00000
|
|
46 3PX -0.42769 0.00000 0.00000 0.19680 0.07477
|
|
47 3PY 0.00000 0.03654 0.27243 0.00000 0.00000
|
|
48 3PZ 0.00000 0.20538 -0.16739 0.00000 0.00000
|
|
49 7 H 1S 0.00000 -0.16958 0.33619 -0.58231 0.20078
|
|
50 2S 0.00000 0.03240 0.07474 -0.12946 -0.23429
|
|
51 3PX 0.21384 0.03164 -0.03275 0.25352 0.06783
|
|
52 3PY 0.37039 -0.01827 0.21571 -0.03275 0.00401
|
|
53 3PZ 0.00000 0.20538 0.08369 -0.14496 -0.47551
|
|
54 8 H 1S 0.00000 -0.16958 0.33619 0.58231 -0.20078
|
|
55 2S 0.00000 0.03240 0.07474 0.12946 0.23429
|
|
56 3PX 0.21384 -0.03164 0.03275 0.25352 0.06783
|
|
57 3PY -0.37039 -0.01827 0.21571 0.03275 -0.00401
|
|
58 3PZ 0.00000 0.20538 0.08369 0.14496 0.47551
|
|
41 42 43 44 45
|
|
(EU)--V (EU)--V (EU)--V (A2U)--V (EG)--V
|
|
Eigenvalues -- 1.92849 1.94961 1.94961 1.95865 2.08421
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04491 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.22368 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.48632 0.00000
|
|
4 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000
|
|
5 4PY -0.05818 0.00000 -0.13116 0.00000 0.18410
|
|
6 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000
|
|
7 5PX 0.00000 0.62286 0.00000 0.00000 0.00000
|
|
8 5PY 0.16300 0.00000 0.62286 0.00000 0.85007
|
|
9 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.39458 0.00000
|
|
11 6D+1 0.00000 0.22960 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.44849 0.00000 0.22960 0.00000 -0.44226
|
|
13 6D+2 0.15079 0.00000 -0.24433 0.00000 0.38194
|
|
14 6D-2 0.00000 -0.24433 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 -0.04491 0.00000
|
|
16 2S 0.00000 0.00000 0.00000 0.22368 0.00000
|
|
17 3S 0.00000 0.00000 0.00000 1.48632 0.00000
|
|
18 4PX 0.00000 -0.13116 0.00000 0.00000 0.00000
|
|
19 4PY -0.05818 0.00000 -0.13116 0.00000 -0.18410
|
|
20 4PZ 0.00000 0.00000 0.00000 0.46394 0.00000
|
|
21 5PX 0.00000 0.62286 0.00000 0.00000 0.00000
|
|
22 5PY 0.16300 0.00000 0.62286 0.00000 -0.85007
|
|
23 5PZ 0.00000 0.00000 0.00000 1.67687 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.39458 0.00000
|
|
25 6D+1 0.00000 -0.22960 0.00000 0.00000 0.00000
|
|
26 6D-1 0.44849 0.00000 -0.22960 0.00000 -0.44226
|
|
27 6D+2 -0.15079 0.00000 0.24433 0.00000 0.38194
|
|
28 6D-2 0.00000 0.24433 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.23184 0.00000 -0.40200 -0.06771 0.04502
|
|
30 2S -0.27054 0.00000 -0.14479 -0.18854 -0.42611
|
|
31 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000
|
|
32 3PY -0.06552 0.00000 -0.37632 0.06686 0.02805
|
|
33 3PZ 0.54907 0.00000 0.14900 -0.41565 0.19634
|
|
34 4 H 1S -0.11592 0.34814 0.20100 -0.06771 -0.02251
|
|
35 2S 0.13527 0.12539 0.07239 -0.18854 0.21306
|
|
36 3PX 0.00401 -0.36942 -0.01196 -0.05790 0.26814
|
|
37 3PY -0.07246 -0.01196 -0.35561 -0.03343 -0.43638
|
|
38 3PZ -0.27454 -0.12904 -0.07450 -0.41565 -0.09817
|
|
39 5 H 1S -0.11592 -0.34814 0.20100 -0.06771 -0.02251
|
|
40 2S 0.13527 -0.12539 0.07239 -0.18854 0.21306
|
|
41 3PX -0.00401 -0.36942 0.01196 0.05790 -0.26814
|
|
42 3PY -0.07246 0.01196 -0.35561 -0.03343 -0.43638
|
|
43 3PZ -0.27454 0.12904 -0.07450 -0.41565 -0.09817
|
|
44 6 H 1S -0.23184 0.00000 0.40200 0.06771 0.04502
|
|
45 2S 0.27054 0.00000 0.14479 0.18854 -0.42611
|
|
46 3PX 0.00000 -0.34870 0.00000 0.00000 0.00000
|
|
47 3PY -0.06552 0.00000 -0.37632 0.06686 -0.02805
|
|
48 3PZ 0.54907 0.00000 0.14900 -0.41565 -0.19634
|
|
49 7 H 1S 0.11592 0.34814 -0.20100 0.06771 -0.02251
|
|
50 2S -0.13527 0.12539 -0.07239 0.18854 0.21306
|
|
51 3PX -0.00401 -0.36942 0.01196 0.05790 0.26814
|
|
52 3PY -0.07246 0.01196 -0.35561 -0.03343 0.43638
|
|
53 3PZ -0.27454 0.12904 -0.07450 -0.41565 0.09817
|
|
54 8 H 1S 0.11592 -0.34814 -0.20100 0.06771 -0.02251
|
|
55 2S -0.13527 -0.12539 -0.07239 0.18854 0.21306
|
|
56 3PX 0.00401 -0.36942 -0.01196 -0.05790 -0.26814
|
|
57 3PY -0.07246 -0.01196 -0.35561 -0.03343 0.43638
|
|
58 3PZ -0.27454 -0.12904 -0.07450 -0.41565 0.09817
|
|
46 47 48 49 50
|
|
(EG)--V (A2U)--V (A1G)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 2.08421 2.32536 2.33069 2.44495 2.44495
|
|
1 1 C 1S 0.00000 -0.03740 -0.00834 0.00000 0.00000
|
|
2 2S 0.00000 0.29460 0.03958 0.00000 0.00000
|
|
3 3S 0.00000 0.74235 0.46848 0.00000 0.00000
|
|
4 4PX 0.18410 0.00000 0.00000 -0.35673 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.35673
|
|
6 4PZ 0.00000 -0.38053 0.25481 0.00000 0.00000
|
|
7 5PX 0.85007 0.00000 0.00000 -0.38327 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.38327
|
|
9 5PZ 0.00000 -0.22597 0.50017 0.00000 0.00000
|
|
10 6D 0 0.00000 1.11313 0.46401 0.00000 0.00000
|
|
11 6D+1 -0.44226 0.00000 0.00000 -0.41011 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.41011
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.61244
|
|
14 6D-2 0.38194 0.00000 0.00000 -0.61244 0.00000
|
|
15 2 C 1S 0.00000 0.03740 -0.00834 0.00000 0.00000
|
|
16 2S 0.00000 -0.29460 0.03958 0.00000 0.00000
|
|
17 3S 0.00000 -0.74235 0.46848 0.00000 0.00000
|
|
18 4PX -0.18410 0.00000 0.00000 -0.35673 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.35673
|
|
20 4PZ 0.00000 -0.38053 -0.25481 0.00000 0.00000
|
|
21 5PX -0.85007 0.00000 0.00000 -0.38327 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.38327
|
|
23 5PZ 0.00000 -0.22597 -0.50017 0.00000 0.00000
|
|
24 6D 0 0.00000 -1.11313 0.46401 0.00000 0.00000
|
|
25 6D+1 -0.44226 0.00000 0.00000 0.41011 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.41011
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.61244
|
|
28 6D-2 0.38194 0.00000 0.00000 0.61244 0.00000
|
|
29 3 H 1S 0.00000 0.06760 -0.05868 0.00000 -0.10701
|
|
30 2S 0.00000 -0.06857 -0.12009 0.00000 -0.34177
|
|
31 3PX -0.59119 0.00000 0.00000 0.63086 0.00000
|
|
32 3PY 0.00000 0.18734 0.27143 0.00000 0.33640
|
|
33 3PZ 0.00000 -0.30296 -0.46004 0.00000 -0.07899
|
|
34 4 H 1S -0.03899 0.06760 -0.05868 -0.09268 0.05351
|
|
35 2S 0.36902 -0.06857 -0.12009 -0.29598 0.17088
|
|
36 3PX -0.12676 -0.16224 -0.23506 -0.09458 0.41884
|
|
37 3PY 0.26814 -0.09367 -0.13571 -0.41884 -0.38905
|
|
38 3PZ -0.17004 -0.30296 -0.46004 -0.06841 0.03950
|
|
39 5 H 1S 0.03899 0.06760 -0.05868 0.09268 0.05351
|
|
40 2S -0.36902 -0.06857 -0.12009 0.29598 0.17088
|
|
41 3PX -0.12676 0.16224 0.23506 -0.09458 -0.41884
|
|
42 3PY -0.26814 -0.09367 -0.13571 0.41884 -0.38905
|
|
43 3PZ 0.17004 -0.30296 -0.46004 0.06841 0.03950
|
|
44 6 H 1S 0.00000 -0.06760 -0.05868 0.00000 0.10701
|
|
45 2S 0.00000 0.06857 -0.12009 0.00000 0.34177
|
|
46 3PX 0.59119 0.00000 0.00000 0.63086 0.00000
|
|
47 3PY 0.00000 0.18734 -0.27143 0.00000 0.33640
|
|
48 3PZ 0.00000 -0.30296 0.46004 0.00000 -0.07899
|
|
49 7 H 1S 0.03899 -0.06760 -0.05868 -0.09268 -0.05351
|
|
50 2S -0.36902 0.06857 -0.12009 -0.29598 -0.17088
|
|
51 3PX 0.12676 0.16224 -0.23506 -0.09458 -0.41884
|
|
52 3PY 0.26814 -0.09367 0.13571 0.41884 -0.38905
|
|
53 3PZ -0.17004 -0.30296 0.46004 0.06841 0.03950
|
|
54 8 H 1S -0.03899 -0.06760 -0.05868 0.09268 -0.05351
|
|
55 2S 0.36902 0.06857 -0.12009 0.29598 -0.17088
|
|
56 3PX 0.12676 -0.16224 0.23506 -0.09458 0.41884
|
|
57 3PY -0.26814 -0.09367 0.13571 -0.41884 -0.38905
|
|
58 3PZ 0.17004 -0.30296 0.46004 -0.06841 0.03950
|
|
51 52 53 54 55
|
|
(EG)--V (EG)--V (A2U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 2.54487 2.54487 2.75140 2.76486 2.87770
|
|
1 1 C 1S 0.00000 0.00000 -0.02256 -0.02823 0.00000
|
|
2 2S 0.00000 0.00000 0.84750 1.01991 0.00000
|
|
3 3S 0.00000 0.00000 0.61032 0.91852 0.00000
|
|
4 4PX 0.00000 -0.63978 0.00000 0.00000 0.00000
|
|
5 4PY -0.63978 0.00000 0.00000 0.00000 0.70299
|
|
6 4PZ 0.00000 0.00000 0.66766 0.40552 0.00000
|
|
7 5PX 0.00000 -0.07886 0.00000 0.00000 0.00000
|
|
8 5PY -0.07886 0.00000 0.00000 0.00000 0.70373
|
|
9 5PZ 0.00000 0.00000 0.71734 0.23685 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.56418 -0.44968 0.00000
|
|
11 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000
|
|
12 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467
|
|
13 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201
|
|
14 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.02256 -0.02823 0.00000
|
|
16 2S 0.00000 0.00000 -0.84750 1.01991 0.00000
|
|
17 3S 0.00000 0.00000 -0.61032 0.91852 0.00000
|
|
18 4PX 0.00000 0.63978 0.00000 0.00000 0.00000
|
|
19 4PY 0.63978 0.00000 0.00000 0.00000 -0.70299
|
|
20 4PZ 0.00000 0.00000 0.66766 -0.40552 0.00000
|
|
21 5PX 0.00000 0.07886 0.00000 0.00000 0.00000
|
|
22 5PY 0.07886 0.00000 0.00000 0.00000 -0.70373
|
|
23 5PZ 0.00000 0.00000 0.71734 -0.23685 0.00000
|
|
24 6D 0 0.00000 0.00000 0.56418 -0.44968 0.00000
|
|
25 6D+1 0.00000 0.40004 0.00000 0.00000 0.00000
|
|
26 6D-1 0.40004 0.00000 0.00000 0.00000 1.14467
|
|
27 6D+2 0.69377 0.00000 0.00000 0.00000 -0.33201
|
|
28 6D-2 0.00000 0.69377 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.38631 0.00000 -0.54022 -0.55089 -0.93055
|
|
30 2S 0.20091 0.00000 -0.34937 -0.20561 -0.38797
|
|
31 3PX 0.00000 -0.38596 0.00000 0.00000 0.00000
|
|
32 3PY -0.43242 0.00000 0.62155 0.58096 0.82618
|
|
33 3PZ -0.55015 0.00000 0.22603 0.29272 -0.02776
|
|
34 4 H 1S -0.19315 -0.33455 -0.54022 -0.55089 0.46527
|
|
35 2S -0.10045 -0.17399 -0.34937 -0.20561 0.19399
|
|
36 3PX -0.02012 -0.42080 -0.53828 -0.50313 0.48062
|
|
37 3PY -0.39758 -0.02012 -0.31077 -0.29048 -0.00627
|
|
38 3PZ 0.27507 0.47644 0.22603 0.29272 0.01388
|
|
39 5 H 1S -0.19315 0.33455 -0.54022 -0.55089 0.46527
|
|
40 2S -0.10045 0.17399 -0.34937 -0.20561 0.19399
|
|
41 3PX 0.02012 -0.42080 0.53828 0.50313 -0.48062
|
|
42 3PY -0.39758 0.02012 -0.31077 -0.29048 -0.00627
|
|
43 3PZ 0.27507 -0.47644 0.22603 0.29272 0.01388
|
|
44 6 H 1S 0.38631 0.00000 0.54022 -0.55089 -0.93055
|
|
45 2S 0.20091 0.00000 0.34937 -0.20561 -0.38797
|
|
46 3PX 0.00000 0.38596 0.00000 0.00000 0.00000
|
|
47 3PY 0.43242 0.00000 0.62155 -0.58096 -0.82618
|
|
48 3PZ 0.55015 0.00000 0.22603 -0.29272 0.02776
|
|
49 7 H 1S -0.19315 0.33455 0.54022 -0.55089 0.46527
|
|
50 2S -0.10045 0.17399 0.34937 -0.20561 0.19399
|
|
51 3PX -0.02012 0.42080 0.53828 -0.50313 0.48062
|
|
52 3PY 0.39758 -0.02012 -0.31077 0.29048 0.00627
|
|
53 3PZ -0.27507 0.47644 0.22603 -0.29272 -0.01388
|
|
54 8 H 1S -0.19315 -0.33455 0.54022 -0.55089 0.46527
|
|
55 2S -0.10045 -0.17399 0.34937 -0.20561 0.19399
|
|
56 3PX 0.02012 0.42080 -0.53828 0.50313 -0.48062
|
|
57 3PY 0.39758 0.02012 -0.31077 0.29048 0.00627
|
|
58 3PZ -0.27507 -0.47644 0.22603 -0.29272 -0.01388
|
|
56 57 58
|
|
(EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 2.87770 2.94188 2.94188
|
|
1 1 C 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4PX 0.70299 -0.92417 0.00000
|
|
5 4PY 0.00000 0.00000 -0.92417
|
|
6 4PZ 0.00000 0.00000 0.00000
|
|
7 5PX 0.70373 -0.75766 0.00000
|
|
8 5PY 0.00000 0.00000 -0.75766
|
|
9 5PZ 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000
|
|
11 6D+1 1.14467 -0.49809 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.49809
|
|
13 6D+2 0.00000 0.00000 1.06397
|
|
14 6D-2 -0.33201 1.06397 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 0.00000
|
|
18 4PX -0.70299 -0.92417 0.00000
|
|
19 4PY 0.00000 0.00000 -0.92417
|
|
20 4PZ 0.00000 0.00000 0.00000
|
|
21 5PX -0.70373 -0.75766 0.00000
|
|
22 5PY 0.00000 0.00000 -0.75766
|
|
23 5PZ 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000
|
|
25 6D+1 1.14467 0.49809 0.00000
|
|
26 6D-1 0.00000 0.00000 0.49809
|
|
27 6D+2 0.00000 0.00000 -1.06397
|
|
28 6D-2 -0.33201 -1.06397 0.00000
|
|
29 3 H 1S 0.00000 0.00000 1.14994
|
|
30 2S 0.00000 0.00000 0.54026
|
|
31 3PX -0.28376 -0.12606 0.00000
|
|
32 3PY 0.00000 0.00000 -0.82333
|
|
33 3PZ 0.00000 0.00000 -0.46118
|
|
34 4 H 1S 0.80588 -0.99587 -0.57497
|
|
35 2S 0.33600 -0.46788 -0.27013
|
|
36 3PX 0.54870 -0.64901 -0.30193
|
|
37 3PY 0.48062 -0.30193 -0.30038
|
|
38 3PZ 0.02404 0.39939 0.23059
|
|
39 5 H 1S -0.80588 0.99587 -0.57497
|
|
40 2S -0.33600 0.46788 -0.27013
|
|
41 3PX 0.54870 -0.64901 0.30193
|
|
42 3PY -0.48062 0.30193 -0.30038
|
|
43 3PZ -0.02404 -0.39939 0.23059
|
|
44 6 H 1S 0.00000 0.00000 -1.14994
|
|
45 2S 0.00000 0.00000 -0.54026
|
|
46 3PX 0.28376 -0.12606 0.00000
|
|
47 3PY 0.00000 0.00000 -0.82333
|
|
48 3PZ 0.00000 0.00000 -0.46118
|
|
49 7 H 1S -0.80588 -0.99587 0.57497
|
|
50 2S -0.33600 -0.46788 0.27013
|
|
51 3PX -0.54870 -0.64901 0.30193
|
|
52 3PY 0.48062 0.30193 -0.30038
|
|
53 3PZ 0.02404 -0.39939 0.23059
|
|
54 8 H 1S 0.80588 0.99587 0.57497
|
|
55 2S 0.33600 0.46788 0.27013
|
|
56 3PX -0.54870 -0.64901 -0.30193
|
|
57 3PY -0.48062 -0.30193 -0.30038
|
|
58 3PZ -0.02404 0.39939 0.23059
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02946
|
|
2 2S -0.05095 0.13947
|
|
3 3S -0.05342 0.08803 0.05689
|
|
4 4PX 0.00000 0.00000 0.00000 0.18039
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039
|
|
6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432
|
|
9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000
|
|
10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000
|
|
15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000
|
|
16 2S -0.00967 0.01629 0.01561 0.00000 0.00000
|
|
17 3S -0.00639 0.01561 0.01381 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286
|
|
23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000
|
|
24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186
|
|
28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000
|
|
29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680
|
|
30 2S -0.00304 0.00807 0.00337 0.00000 0.06849
|
|
31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000
|
|
32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764
|
|
33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535
|
|
34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840
|
|
35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424
|
|
36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573
|
|
37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229
|
|
38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268
|
|
39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840
|
|
40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424
|
|
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53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083
|
|
54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475
|
|
55 2S -0.00063 0.00009 0.00083 0.02475 0.01725
|
|
56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065
|
|
57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038
|
|
58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037
|
|
36 37 38 39 40
|
|
36 3PX 0.00082
|
|
37 3PY 0.00037 0.00039
|
|
38 3PZ -0.00031 -0.00018 0.00027
|
|
39 5 H 1S 0.00445 -0.00232 0.00154 0.18934
|
|
40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215
|
|
41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354
|
|
42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205
|
|
43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195
|
|
44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812
|
|
45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520
|
|
46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063
|
|
47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009
|
|
48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083
|
|
49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475
|
|
50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725
|
|
51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065
|
|
52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038
|
|
53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037
|
|
54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812
|
|
55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520
|
|
56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024
|
|
57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059
|
|
58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083
|
|
41 42 43 44 45
|
|
41 3PX 0.00082
|
|
42 3PY -0.00037 0.00039
|
|
43 3PZ 0.00031 -0.00018 0.00027
|
|
44 6 H 1S 0.00028 0.00050 0.00119 0.18934
|
|
45 2S 0.00040 0.00050 0.00083 0.07309 0.03215
|
|
46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000
|
|
47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409
|
|
48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195
|
|
49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840
|
|
50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016
|
|
51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106
|
|
52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155
|
|
53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120
|
|
54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840
|
|
55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016
|
|
56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106
|
|
57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155
|
|
58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120
|
|
46 47 48 49 50
|
|
46 3PX 0.00017
|
|
47 3PY 0.00000 0.00103
|
|
48 3PZ 0.00000 0.00036 0.00027
|
|
49 7 H 1S -0.00423 0.00269 -0.00154 0.18934
|
|
50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215
|
|
51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354
|
|
52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205
|
|
53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195
|
|
54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840
|
|
55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016
|
|
56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081
|
|
57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169
|
|
58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120
|
|
51 52 53 54 55
|
|
51 3PX 0.00082
|
|
52 3PY -0.00037 0.00039
|
|
53 3PZ 0.00031 -0.00018 0.00027
|
|
54 8 H 1S 0.00445 0.00232 -0.00154 0.18934
|
|
55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215
|
|
56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354
|
|
57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205
|
|
58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195
|
|
56 57 58
|
|
56 3PX 0.00082
|
|
57 3PY 0.00037 0.00039
|
|
58 3PZ -0.00031 -0.00018 0.00027
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02946
|
|
2 2S -0.05095 0.13947
|
|
3 3S -0.05342 0.08803 0.05689
|
|
4 4PX 0.00000 0.00000 0.00000 0.18039
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18039
|
|
6 4PZ 0.00145 -0.00554 -0.01610 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08432 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08432
|
|
9 5PZ 0.00049 -0.00094 -0.00657 0.00000 0.00000
|
|
10 6D 0 -0.00114 0.00196 0.00224 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00732 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00732
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00955
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.00955 0.00000
|
|
15 2 C 1S 0.00542 -0.00967 -0.00639 0.00000 0.00000
|
|
16 2S -0.00967 0.01629 0.01561 0.00000 0.00000
|
|
17 3S -0.00639 0.01561 0.01381 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
20 4PZ -0.03053 0.06574 0.05169 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00286 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00286
|
|
23 5PZ -0.01253 0.02945 0.02338 0.00000 0.00000
|
|
24 6D 0 -0.00468 0.00915 0.00649 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00866 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00866
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00186
|
|
28 6D-2 0.00000 0.00000 0.00000 -0.00186 0.00000
|
|
29 3 H 1S -0.03409 0.06734 0.03858 0.00000 0.15680
|
|
30 2S -0.00304 0.00807 0.00337 0.00000 0.06849
|
|
31 3PX 0.00000 0.00000 0.00000 0.00559 0.00000
|
|
32 3PY 0.00479 -0.00862 -0.00509 0.00000 -0.00764
|
|
33 3PZ 0.00175 -0.00333 -0.00228 0.00000 -0.00535
|
|
34 4 H 1S -0.03409 0.06734 0.03858 -0.13580 -0.07840
|
|
35 2S -0.00304 0.00807 0.00337 -0.05931 -0.03424
|
|
36 3PX -0.00414 0.00746 0.00441 -0.00433 -0.00573
|
|
37 3PY -0.00239 0.00431 0.00255 -0.00573 0.00229
|
|
38 3PZ 0.00175 -0.00333 -0.00228 0.00464 0.00268
|
|
39 5 H 1S -0.03409 0.06734 0.03858 0.13580 -0.07840
|
|
40 2S -0.00304 0.00807 0.00337 0.05931 -0.03424
|
|
41 3PX 0.00414 -0.00746 -0.00441 -0.00433 0.00573
|
|
42 3PY -0.00239 0.00431 0.00255 0.00573 0.00229
|
|
43 3PZ 0.00175 -0.00333 -0.00228 -0.00464 0.00268
|
|
44 6 H 1S 0.00460 -0.01242 -0.00858 0.00000 0.01201
|
|
45 2S 0.00282 -0.00622 -0.00506 0.00000 0.01943
|
|
46 3PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
47 3PY 0.00017 -0.00065 -0.00040 0.00000 -0.00074
|
|
48 3PZ -0.00041 0.00091 0.00085 0.00000 0.00055
|
|
49 7 H 1S 0.00460 -0.01242 -0.00858 0.01041 -0.00601
|
|
50 2S 0.00282 -0.00622 -0.00506 0.01682 -0.00971
|
|
51 3PX 0.00015 -0.00056 -0.00035 -0.00063 0.00020
|
|
52 3PY -0.00009 0.00032 0.00020 0.00020 -0.00040
|
|
53 3PZ -0.00041 0.00091 0.00085 0.00047 -0.00027
|
|
54 8 H 1S 0.00460 -0.01242 -0.00858 -0.01041 -0.00601
|
|
55 2S 0.00282 -0.00622 -0.00506 -0.01682 -0.00971
|
|
56 3PX -0.00015 0.00056 0.00035 -0.00063 -0.00020
|
|
57 3PY -0.00009 0.00032 0.00020 -0.00020 -0.00040
|
|
58 3PZ -0.00041 0.00091 0.00085 -0.00047 -0.00027
|
|
6 7 8 9 10
|
|
6 4PZ 0.18204
|
|
7 5PX 0.00000 0.03948
|
|
8 5PY 0.00000 0.00000 0.03948
|
|
9 5PZ 0.08622 0.00000 0.00000 0.04088
|
|
10 6D 0 -0.01403 0.00000 0.00000 -0.00657 0.00123
|
|
11 6D+1 0.00000 0.00359 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00359 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00450 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.00450 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.03053 0.00000 0.00000 0.01253 -0.00468
|
|
16 2S -0.06574 0.00000 0.00000 -0.02945 0.00915
|
|
17 3S -0.05169 0.00000 0.00000 -0.02338 0.00649
|
|
18 4PX 0.00000 -0.00286 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00286 0.00000 0.00000
|
|
20 4PZ -0.15253 0.00000 0.00000 -0.07226 0.01050
|
|
21 5PX 0.00000 -0.00298 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00298 0.00000 0.00000
|
|
23 5PZ -0.07226 0.00000 0.00000 -0.03428 0.00491
|
|
24 6D 0 -0.01050 0.00000 0.00000 -0.00491 0.00081
|
|
25 6D+1 0.00000 0.00419 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00419 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
28 6D-2 0.00000 -0.00105 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.05682 0.00000 0.07355 0.02775 -0.00358
|
|
30 2S 0.02471 0.00000 0.03240 0.01184 -0.00175
|
|
31 3PX 0.00000 0.00262 0.00000 0.00000 0.00000
|
|
32 3PY -0.00520 0.00000 -0.00356 -0.00257 0.00029
|
|
33 3PZ 0.00257 0.00000 -0.00251 0.00118 -0.00022
|
|
34 4 H 1S 0.05682 -0.06370 -0.03677 0.02775 -0.00358
|
|
35 2S 0.02471 -0.02806 -0.01620 0.01184 -0.00175
|
|
36 3PX 0.00450 -0.00201 -0.00268 0.00223 -0.00025
|
|
37 3PY 0.00260 -0.00268 0.00108 0.00129 -0.00015
|
|
38 3PZ 0.00257 0.00218 0.00126 0.00118 -0.00022
|
|
39 5 H 1S 0.05682 0.06370 -0.03677 0.02775 -0.00358
|
|
40 2S 0.02471 0.02806 -0.01620 0.01184 -0.00175
|
|
41 3PX -0.00450 -0.00201 0.00268 -0.00223 0.00025
|
|
42 3PY 0.00260 0.00268 0.00108 0.00129 -0.00015
|
|
43 3PZ 0.00257 -0.00218 0.00126 0.00118 -0.00022
|
|
44 6 H 1S 0.01773 0.00000 0.00866 0.00926 0.00109
|
|
45 2S 0.01772 0.00000 0.01041 0.00853 -0.00091
|
|
46 3PX 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
47 3PY 0.00065 0.00000 -0.00020 0.00042 0.00025
|
|
48 3PZ -0.00376 0.00000 0.00036 -0.00174 0.00036
|
|
49 7 H 1S 0.01773 0.00750 -0.00433 0.00926 0.00109
|
|
50 2S 0.01772 0.00902 -0.00521 0.00853 -0.00091
|
|
51 3PX 0.00057 -0.00021 -0.00002 0.00037 0.00022
|
|
52 3PY -0.00033 -0.00002 -0.00023 -0.00021 -0.00013
|
|
53 3PZ -0.00376 0.00031 -0.00018 -0.00174 0.00036
|
|
54 8 H 1S 0.01773 -0.00750 -0.00433 0.00926 0.00109
|
|
55 2S 0.01772 -0.00902 -0.00521 0.00853 -0.00091
|
|
56 3PX -0.00057 -0.00021 0.00002 -0.00037 -0.00022
|
|
57 3PY -0.00033 0.00002 -0.00023 -0.00021 -0.00013
|
|
58 3PZ -0.00376 -0.00031 -0.00018 -0.00174 0.00036
|
|
11 12 13 14 15
|
|
11 6D+1 0.00072
|
|
12 6D-1 0.00000 0.00072
|
|
13 6D+2 0.00000 -0.00048 0.00053
|
|
14 6D-2 -0.00048 0.00000 0.00000 0.00053
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02946
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.05095
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.05342
|
|
18 4PX -0.00866 0.00000 0.00000 0.00186 0.00000
|
|
19 4PY 0.00000 -0.00866 0.00186 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00145
|
|
21 5PX -0.00419 0.00000 0.00000 0.00105 0.00000
|
|
22 5PY 0.00000 -0.00419 0.00105 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00114
|
|
25 6D+1 0.00071 0.00000 0.00000 -0.00054 0.00000
|
|
26 6D-1 0.00000 0.00071 -0.00054 0.00000 0.00000
|
|
27 6D+2 0.00000 -0.00054 0.00020 0.00000 0.00000
|
|
28 6D-2 -0.00054 0.00000 0.00000 0.00020 0.00000
|
|
29 3 H 1S 0.00000 0.00701 -0.00844 0.00000 0.00460
|
|
30 2S 0.00000 0.00375 -0.00384 0.00000 0.00282
|
|
31 3PX 0.00024 0.00000 0.00000 -0.00030 0.00000
|
|
32 3PY 0.00000 -0.00028 0.00040 0.00000 -0.00017
|
|
33 3PZ 0.00000 -0.00025 0.00029 0.00000 0.00041
|
|
34 4 H 1S -0.00607 -0.00350 0.00422 0.00731 0.00460
|
|
35 2S -0.00324 -0.00187 0.00192 0.00332 0.00282
|
|
36 3PX -0.00015 -0.00023 0.00030 0.00022 0.00015
|
|
37 3PY -0.00023 0.00011 -0.00013 0.00030 0.00009
|
|
38 3PZ 0.00021 0.00012 -0.00014 -0.00025 0.00041
|
|
39 5 H 1S 0.00607 -0.00350 0.00422 -0.00731 0.00460
|
|
40 2S 0.00324 -0.00187 0.00192 -0.00332 0.00282
|
|
41 3PX -0.00015 0.00023 -0.00030 0.00022 -0.00015
|
|
42 3PY 0.00023 0.00011 -0.00013 -0.00030 0.00009
|
|
43 3PZ -0.00021 0.00012 -0.00014 0.00025 0.00041
|
|
44 6 H 1S 0.00000 0.00807 -0.00231 0.00000 -0.03409
|
|
45 2S 0.00000 0.00411 -0.00176 0.00000 -0.00304
|
|
46 3PX -0.00028 0.00000 0.00000 0.00008 0.00000
|
|
47 3PY 0.00000 0.00034 -0.00004 0.00000 -0.00479
|
|
48 3PZ 0.00000 0.00028 -0.00009 0.00000 -0.00175
|
|
49 7 H 1S 0.00699 -0.00404 0.00116 -0.00200 -0.03409
|
|
50 2S 0.00356 -0.00205 0.00088 -0.00153 -0.00304
|
|
51 3PX 0.00018 -0.00027 0.00005 -0.00001 -0.00414
|
|
52 3PY -0.00027 -0.00013 0.00005 0.00005 0.00239
|
|
53 3PZ 0.00024 -0.00014 0.00004 -0.00007 -0.00175
|
|
54 8 H 1S -0.00699 -0.00404 0.00116 0.00200 -0.03409
|
|
55 2S -0.00356 -0.00205 0.00088 0.00153 -0.00304
|
|
56 3PX 0.00018 0.00027 -0.00005 -0.00001 0.00414
|
|
57 3PY 0.00027 -0.00013 0.00005 -0.00005 0.00239
|
|
58 3PZ -0.00024 -0.00014 0.00004 0.00007 -0.00175
|
|
16 17 18 19 20
|
|
16 2S 0.13947
|
|
17 3S 0.08803 0.05689
|
|
18 4PX 0.00000 0.00000 0.18039
|
|
19 4PY 0.00000 0.00000 0.00000 0.18039
|
|
20 4PZ 0.00554 0.01610 0.00000 0.00000 0.18204
|
|
21 5PX 0.00000 0.00000 0.08432 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.08432 0.00000
|
|
23 5PZ 0.00094 0.00657 0.00000 0.00000 0.08622
|
|
24 6D 0 0.00196 0.00224 0.00000 0.00000 0.01403
|
|
25 6D+1 0.00000 0.00000 -0.00732 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.00732 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00955 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00955 0.00000 0.00000
|
|
29 3 H 1S -0.01242 -0.00858 0.00000 -0.01201 -0.01773
|
|
30 2S -0.00622 -0.00506 0.00000 -0.01943 -0.01772
|
|
31 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
32 3PY 0.00065 0.00040 0.00000 -0.00074 0.00065
|
|
33 3PZ -0.00091 -0.00085 0.00000 0.00055 -0.00376
|
|
34 4 H 1S -0.01242 -0.00858 0.01041 0.00601 -0.01773
|
|
35 2S -0.00622 -0.00506 0.01682 0.00971 -0.01772
|
|
36 3PX -0.00056 -0.00035 -0.00063 -0.00020 -0.00057
|
|
37 3PY -0.00032 -0.00020 -0.00020 -0.00040 -0.00033
|
|
38 3PZ -0.00091 -0.00085 -0.00047 -0.00027 -0.00376
|
|
39 5 H 1S -0.01242 -0.00858 -0.01041 0.00601 -0.01773
|
|
40 2S -0.00622 -0.00506 -0.01682 0.00971 -0.01772
|
|
41 3PX 0.00056 0.00035 -0.00063 0.00020 0.00057
|
|
42 3PY -0.00032 -0.00020 0.00020 -0.00040 -0.00033
|
|
43 3PZ -0.00091 -0.00085 0.00047 -0.00027 -0.00376
|
|
44 6 H 1S 0.06734 0.03858 0.00000 -0.15680 -0.05682
|
|
45 2S 0.00807 0.00337 0.00000 -0.06849 -0.02471
|
|
46 3PX 0.00000 0.00000 0.00559 0.00000 0.00000
|
|
47 3PY 0.00862 0.00509 0.00000 -0.00764 -0.00520
|
|
48 3PZ 0.00333 0.00228 0.00000 -0.00535 0.00257
|
|
49 7 H 1S 0.06734 0.03858 -0.13580 0.07840 -0.05682
|
|
50 2S 0.00807 0.00337 -0.05931 0.03424 -0.02471
|
|
51 3PX 0.00746 0.00441 -0.00433 0.00573 -0.00450
|
|
52 3PY -0.00431 -0.00255 0.00573 0.00229 0.00260
|
|
53 3PZ 0.00333 0.00228 -0.00464 0.00268 0.00257
|
|
54 8 H 1S 0.06734 0.03858 0.13580 0.07840 -0.05682
|
|
55 2S 0.00807 0.00337 0.05931 0.03424 -0.02471
|
|
56 3PX -0.00746 -0.00441 -0.00433 -0.00573 0.00450
|
|
57 3PY -0.00431 -0.00255 -0.00573 0.00229 0.00260
|
|
58 3PZ 0.00333 0.00228 0.00464 0.00268 0.00257
|
|
21 22 23 24 25
|
|
21 5PX 0.03948
|
|
22 5PY 0.00000 0.03948
|
|
23 5PZ 0.00000 0.00000 0.04088
|
|
24 6D 0 0.00000 0.00000 0.00657 0.00123
|
|
25 6D+1 -0.00359 0.00000 0.00000 0.00000 0.00072
|
|
26 6D-1 0.00000 -0.00359 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00450 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00450 0.00000 0.00000 0.00000 -0.00048
|
|
29 3 H 1S 0.00000 -0.00866 -0.00926 0.00109 0.00000
|
|
30 2S 0.00000 -0.01041 -0.00853 -0.00091 0.00000
|
|
31 3PX -0.00024 0.00000 0.00000 0.00000 0.00028
|
|
32 3PY 0.00000 -0.00020 0.00042 -0.00025 0.00000
|
|
33 3PZ 0.00000 0.00036 -0.00174 -0.00036 0.00000
|
|
34 4 H 1S 0.00750 0.00433 -0.00926 0.00109 -0.00699
|
|
35 2S 0.00902 0.00521 -0.00853 -0.00091 -0.00356
|
|
36 3PX -0.00021 0.00002 -0.00037 0.00022 -0.00018
|
|
37 3PY 0.00002 -0.00023 -0.00021 0.00013 -0.00027
|
|
38 3PZ -0.00031 -0.00018 -0.00174 -0.00036 0.00024
|
|
39 5 H 1S -0.00750 0.00433 -0.00926 0.00109 0.00699
|
|
40 2S -0.00902 0.00521 -0.00853 -0.00091 0.00356
|
|
41 3PX -0.00021 -0.00002 0.00037 -0.00022 -0.00018
|
|
42 3PY -0.00002 -0.00023 -0.00021 0.00013 0.00027
|
|
43 3PZ 0.00031 -0.00018 -0.00174 -0.00036 -0.00024
|
|
44 6 H 1S 0.00000 -0.07355 -0.02775 -0.00358 0.00000
|
|
45 2S 0.00000 -0.03240 -0.01184 -0.00175 0.00000
|
|
46 3PX 0.00262 0.00000 0.00000 0.00000 -0.00024
|
|
47 3PY 0.00000 -0.00356 -0.00257 -0.00029 0.00000
|
|
48 3PZ 0.00000 -0.00251 0.00118 0.00022 0.00000
|
|
49 7 H 1S -0.06370 0.03677 -0.02775 -0.00358 0.00607
|
|
50 2S -0.02806 0.01620 -0.01184 -0.00175 0.00324
|
|
51 3PX -0.00201 0.00268 -0.00223 -0.00025 0.00015
|
|
52 3PY 0.00268 0.00108 0.00129 0.00015 -0.00023
|
|
53 3PZ -0.00218 0.00126 0.00118 0.00022 0.00021
|
|
54 8 H 1S 0.06370 0.03677 -0.02775 -0.00358 -0.00607
|
|
55 2S 0.02806 0.01620 -0.01184 -0.00175 -0.00324
|
|
56 3PX -0.00201 -0.00268 0.00223 0.00025 0.00015
|
|
57 3PY -0.00268 0.00108 0.00129 0.00015 0.00023
|
|
58 3PZ 0.00218 0.00126 0.00118 0.00022 -0.00021
|
|
26 27 28 29 30
|
|
26 6D-1 0.00072
|
|
27 6D+2 -0.00048 0.00053
|
|
28 6D-2 0.00000 0.00000 0.00053
|
|
29 3 H 1S 0.00807 -0.00231 0.00000 0.18934
|
|
30 2S 0.00411 -0.00176 0.00000 0.07309 0.03215
|
|
31 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
32 3PY -0.00034 0.00004 0.00000 -0.01258 -0.00409
|
|
33 3PZ -0.00028 0.00009 0.00000 -0.00551 -0.00195
|
|
34 4 H 1S -0.00404 0.00116 0.00200 -0.01657 -0.01840
|
|
35 2S -0.00205 0.00088 0.00153 -0.01840 -0.01016
|
|
36 3PX -0.00027 0.00005 0.00001 0.00022 -0.00106
|
|
37 3PY 0.00013 -0.00005 0.00005 0.00501 0.00155
|
|
38 3PZ 0.00014 -0.00004 -0.00007 0.00154 0.00120
|
|
39 5 H 1S -0.00404 0.00116 -0.00200 -0.01657 -0.01840
|
|
40 2S -0.00205 0.00088 -0.00153 -0.01840 -0.01016
|
|
41 3PX 0.00027 -0.00005 0.00001 -0.00022 0.00106
|
|
42 3PY 0.00013 -0.00005 -0.00005 0.00501 0.00155
|
|
43 3PZ 0.00014 -0.00004 0.00007 0.00154 0.00120
|
|
44 6 H 1S 0.00701 -0.00844 0.00000 0.02221 0.02475
|
|
45 2S 0.00375 -0.00384 0.00000 0.02475 0.01725
|
|
46 3PX 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
47 3PY 0.00028 -0.00040 0.00000 -0.00012 0.00075
|
|
48 3PZ 0.00025 -0.00029 0.00000 0.00011 0.00037
|
|
49 7 H 1S -0.00350 0.00422 -0.00731 -0.01069 -0.00812
|
|
50 2S -0.00187 0.00192 -0.00332 -0.00812 -0.00520
|
|
51 3PX -0.00023 0.00030 -0.00022 -0.00028 -0.00040
|
|
52 3PY -0.00011 0.00013 0.00030 -0.00050 -0.00050
|
|
53 3PZ -0.00012 0.00014 -0.00025 -0.00119 -0.00083
|
|
54 8 H 1S -0.00350 0.00422 0.00731 -0.01069 -0.00812
|
|
55 2S -0.00187 0.00192 0.00332 -0.00812 -0.00520
|
|
56 3PX 0.00023 -0.00030 -0.00022 0.00028 0.00040
|
|
57 3PY -0.00011 0.00013 -0.00030 -0.00050 -0.00050
|
|
58 3PZ -0.00012 0.00014 0.00025 -0.00119 -0.00083
|
|
31 32 33 34 35
|
|
31 3PX 0.00017
|
|
32 3PY 0.00000 0.00103
|
|
33 3PZ 0.00000 0.00036 0.00027
|
|
34 4 H 1S -0.00423 -0.00269 0.00154 0.18934
|
|
35 2S -0.00187 0.00015 0.00120 0.07309 0.03215
|
|
36 3PX -0.00013 -0.00037 0.00006 0.01090 0.00354
|
|
37 3PY -0.00018 -0.00045 -0.00013 0.00629 0.00205
|
|
38 3PZ 0.00014 0.00002 0.00003 -0.00551 -0.00195
|
|
39 5 H 1S 0.00423 -0.00269 0.00154 -0.01657 -0.01840
|
|
40 2S 0.00187 0.00015 0.00120 -0.01840 -0.01016
|
|
41 3PX -0.00013 0.00037 -0.00006 -0.00445 -0.00081
|
|
42 3PY 0.00018 -0.00045 -0.00013 -0.00232 -0.00169
|
|
43 3PZ -0.00014 0.00002 0.00003 0.00154 0.00120
|
|
44 6 H 1S 0.00000 0.00012 -0.00011 -0.01069 -0.00812
|
|
45 2S 0.00000 -0.00075 -0.00037 -0.00812 -0.00520
|
|
46 3PX -0.00002 0.00000 0.00000 0.00057 0.00063
|
|
47 3PY 0.00000 0.00006 0.00005 0.00001 -0.00009
|
|
48 3PZ 0.00000 0.00005 -0.00010 -0.00119 -0.00083
|
|
49 7 H 1S 0.00057 -0.00001 0.00119 -0.01069 -0.00812
|
|
50 2S 0.00063 0.00009 0.00083 -0.00812 -0.00520
|
|
51 3PX -0.00001 -0.00003 0.00006 0.00030 0.00024
|
|
52 3PY 0.00000 0.00001 -0.00001 0.00049 0.00059
|
|
53 3PZ 0.00002 0.00005 -0.00005 -0.00119 -0.00083
|
|
54 8 H 1S -0.00057 -0.00001 0.00119 0.02221 0.02475
|
|
55 2S -0.00063 0.00009 0.00083 0.02475 0.01725
|
|
56 3PX -0.00001 0.00003 -0.00006 0.00010 -0.00065
|
|
57 3PY 0.00000 0.00001 -0.00001 0.00006 -0.00038
|
|
58 3PZ -0.00002 0.00005 -0.00005 0.00011 0.00037
|
|
36 37 38 39 40
|
|
36 3PX 0.00082
|
|
37 3PY 0.00037 0.00039
|
|
38 3PZ -0.00031 -0.00018 0.00027
|
|
39 5 H 1S 0.00445 -0.00232 0.00154 0.18934
|
|
40 2S 0.00081 -0.00169 0.00120 0.07309 0.03215
|
|
41 3PX -0.00060 -0.00009 0.00009 -0.01090 -0.00354
|
|
42 3PY 0.00009 0.00002 0.00012 0.00629 0.00205
|
|
43 3PZ -0.00009 0.00012 0.00003 -0.00551 -0.00195
|
|
44 6 H 1S -0.00028 0.00050 0.00119 -0.01069 -0.00812
|
|
45 2S -0.00040 0.00050 0.00083 -0.00812 -0.00520
|
|
46 3PX -0.00001 0.00000 -0.00002 -0.00057 -0.00063
|
|
47 3PY 0.00003 0.00001 0.00005 0.00001 -0.00009
|
|
48 3PZ -0.00006 -0.00001 -0.00005 -0.00119 -0.00083
|
|
49 7 H 1S 0.00030 -0.00049 0.00119 0.02221 0.02475
|
|
50 2S 0.00024 -0.00059 0.00083 0.02475 0.01725
|
|
51 3PX 0.00002 0.00001 0.00003 -0.00010 0.00065
|
|
52 3PY -0.00001 -0.00002 -0.00005 0.00006 -0.00038
|
|
53 3PZ -0.00003 -0.00005 -0.00005 0.00011 0.00037
|
|
54 8 H 1S -0.00010 -0.00006 -0.00011 -0.01069 -0.00812
|
|
55 2S 0.00065 0.00038 -0.00037 -0.00812 -0.00520
|
|
56 3PX 0.00004 0.00003 -0.00004 -0.00030 -0.00024
|
|
57 3PY 0.00003 0.00000 -0.00002 0.00049 0.00059
|
|
58 3PZ -0.00004 -0.00002 -0.00010 -0.00119 -0.00083
|
|
41 42 43 44 45
|
|
41 3PX 0.00082
|
|
42 3PY -0.00037 0.00039
|
|
43 3PZ 0.00031 -0.00018 0.00027
|
|
44 6 H 1S 0.00028 0.00050 0.00119 0.18934
|
|
45 2S 0.00040 0.00050 0.00083 0.07309 0.03215
|
|
46 3PX -0.00001 0.00000 0.00002 0.00000 0.00000
|
|
47 3PY -0.00003 0.00001 0.00005 0.01258 0.00409
|
|
48 3PZ 0.00006 -0.00001 -0.00005 0.00551 0.00195
|
|
49 7 H 1S 0.00010 -0.00006 -0.00011 -0.01657 -0.01840
|
|
50 2S -0.00065 0.00038 -0.00037 -0.01840 -0.01016
|
|
51 3PX 0.00004 -0.00003 0.00004 0.00022 -0.00106
|
|
52 3PY -0.00003 0.00000 -0.00002 -0.00501 -0.00155
|
|
53 3PZ 0.00004 -0.00002 -0.00010 -0.00154 -0.00120
|
|
54 8 H 1S -0.00030 -0.00049 0.00119 -0.01657 -0.01840
|
|
55 2S -0.00024 -0.00059 0.00083 -0.01840 -0.01016
|
|
56 3PX 0.00002 -0.00001 -0.00003 -0.00022 0.00106
|
|
57 3PY 0.00001 -0.00002 -0.00005 -0.00501 -0.00155
|
|
58 3PZ 0.00003 -0.00005 -0.00005 -0.00154 -0.00120
|
|
46 47 48 49 50
|
|
46 3PX 0.00017
|
|
47 3PY 0.00000 0.00103
|
|
48 3PZ 0.00000 0.00036 0.00027
|
|
49 7 H 1S -0.00423 0.00269 -0.00154 0.18934
|
|
50 2S -0.00187 -0.00015 -0.00120 0.07309 0.03215
|
|
51 3PX -0.00013 0.00037 -0.00006 0.01090 0.00354
|
|
52 3PY 0.00018 -0.00045 -0.00013 -0.00629 -0.00205
|
|
53 3PZ -0.00014 0.00002 0.00003 0.00551 0.00195
|
|
54 8 H 1S 0.00423 0.00269 -0.00154 -0.01657 -0.01840
|
|
55 2S 0.00187 -0.00015 -0.00120 -0.01840 -0.01016
|
|
56 3PX -0.00013 -0.00037 0.00006 -0.00445 -0.00081
|
|
57 3PY -0.00018 -0.00045 -0.00013 0.00232 0.00169
|
|
58 3PZ 0.00014 0.00002 0.00003 -0.00154 -0.00120
|
|
51 52 53 54 55
|
|
51 3PX 0.00082
|
|
52 3PY -0.00037 0.00039
|
|
53 3PZ 0.00031 -0.00018 0.00027
|
|
54 8 H 1S 0.00445 0.00232 -0.00154 0.18934
|
|
55 2S 0.00081 0.00169 -0.00120 0.07309 0.03215
|
|
56 3PX -0.00060 0.00009 -0.00009 -0.01090 -0.00354
|
|
57 3PY -0.00009 0.00002 0.00012 -0.00629 -0.00205
|
|
58 3PZ 0.00009 0.00012 0.00003 0.00551 0.00195
|
|
56 57 58
|
|
56 3PX 0.00082
|
|
57 3PY 0.00037 0.00039
|
|
58 3PZ -0.00031 -0.00018 0.00027
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05893
|
|
2 2S -0.02101 0.27894
|
|
3 3S -0.01919 0.14092 0.11378
|
|
4 4PX 0.00000 0.00000 0.00000 0.36077
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36077
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08950 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08950
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.00017 -0.00063 0.00000 0.00000
|
|
16 2S -0.00017 0.00426 0.00914 0.00000 0.00000
|
|
17 3S -0.00063 0.00914 0.01417 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
20 4PZ -0.00122 0.02560 0.02293 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00110 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00110
|
|
23 5PZ -0.00278 0.03024 0.02817 0.00000 0.00000
|
|
24 6D 0 -0.00053 0.00506 0.00189 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00316 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00316
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00352 0.04519 0.03527 0.00000 0.11436
|
|
30 2S -0.00054 0.00760 0.00494 0.00000 0.02670
|
|
31 3PX 0.00000 0.00000 0.00000 0.00245 0.00000
|
|
32 3PY -0.00087 0.00644 0.00232 0.00000 0.00502
|
|
33 3PZ -0.00012 0.00097 0.00041 0.00000 0.00230
|
|
34 4 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859
|
|
35 2S -0.00054 0.00760 0.00494 0.02003 0.00668
|
|
36 3PX -0.00065 0.00483 0.00174 0.00166 0.00272
|
|
37 3PY -0.00022 0.00161 0.00058 0.00272 0.00038
|
|
38 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057
|
|
39 5 H 1S -0.00352 0.04519 0.03527 0.08577 0.02859
|
|
40 2S -0.00054 0.00760 0.00494 0.02003 0.00668
|
|
41 3PX -0.00065 0.00483 0.00174 0.00166 0.00272
|
|
42 3PY -0.00022 0.00161 0.00058 0.00272 0.00038
|
|
43 3PZ -0.00012 0.00097 0.00041 0.00172 0.00057
|
|
44 6 H 1S 0.00000 -0.00038 -0.00170 0.00000 -0.00031
|
|
45 2S 0.00011 -0.00169 -0.00308 0.00000 -0.00209
|
|
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3PY 0.00000 -0.00001 -0.00003 0.00000 0.00001
|
|
48 3PZ 0.00000 0.00003 0.00014 0.00000 -0.00002
|
|
49 7 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008
|
|
50 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052
|
|
51 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000
|
|
52 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000
|
|
54 8 H 1S 0.00000 -0.00038 -0.00170 -0.00023 -0.00008
|
|
55 2S 0.00011 -0.00169 -0.00308 -0.00157 -0.00052
|
|
56 3PX 0.00000 -0.00001 -0.00003 0.00000 0.00000
|
|
57 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 3PZ 0.00000 0.00003 0.00014 -0.00001 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.36407
|
|
7 5PX 0.00000 0.07896
|
|
8 5PY 0.00000 0.00000 0.07896
|
|
9 5PZ 0.09153 0.00000 0.00000 0.08176
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00247
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00122 0.00000 0.00000 -0.00278 -0.00053
|
|
16 2S 0.02560 0.00000 0.00000 0.03024 0.00506
|
|
17 3S 0.02293 0.00000 0.00000 0.02817 0.00189
|
|
18 4PX 0.00000 -0.00110 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
20 4PZ 0.07987 0.00000 0.00000 0.02846 0.00629
|
|
21 5PX 0.00000 -0.00316 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 -0.00316 0.00000 0.00000
|
|
23 5PZ 0.02846 0.00000 0.00000 0.00975 -0.00001
|
|
24 6D 0 0.00629 0.00000 0.00000 -0.00001 0.00031
|
|
25 6D+1 0.00000 0.00177 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00177 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.01622 0.00000 0.07724 0.01141 0.00087
|
|
30 2S 0.00377 0.00000 0.03217 0.00460 0.00008
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|
53 3PZ 0.00000 0.00000 0.00055
|
|
54 8 H 1S 0.00071 0.00000 0.00000 0.37867
|
|
55 2S 0.00024 0.00000 0.00000 0.10012 0.06430
|
|
56 3PX 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58
|
|
56 3PX 0.00163
|
|
57 3PY 0.00000 0.00078
|
|
58 3PZ 0.00000 0.00000 0.00055
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99857 0.99929 0.99929 0.00000
|
|
2 2S 0.64745 0.32373 0.32373 0.00000
|
|
3 3S 0.42595 0.21298 0.21298 0.00000
|
|
4 4PX 0.67515 0.33757 0.33757 0.00000
|
|
5 4PY 0.67515 0.33757 0.33757 0.00000
|
|
6 4PZ 0.67341 0.33671 0.33671 0.00000
|
|
7 5PX 0.32313 0.16156 0.16156 0.00000
|
|
8 5PY 0.32313 0.16156 0.16156 0.00000
|
|
9 5PZ 0.28681 0.14340 0.14340 0.00000
|
|
10 6D 0 0.01797 0.00898 0.00898 0.00000
|
|
11 6D+1 0.01327 0.00664 0.00664 0.00000
|
|
12 6D-1 0.01327 0.00664 0.00664 0.00000
|
|
13 6D+2 0.00948 0.00474 0.00474 0.00000
|
|
14 6D-2 0.00948 0.00474 0.00474 0.00000
|
|
15 2 C 1S 1.99857 0.99929 0.99929 0.00000
|
|
16 2S 0.64745 0.32373 0.32373 0.00000
|
|
17 3S 0.42595 0.21298 0.21298 0.00000
|
|
18 4PX 0.67515 0.33757 0.33757 0.00000
|
|
19 4PY 0.67515 0.33757 0.33757 0.00000
|
|
20 4PZ 0.67341 0.33671 0.33671 0.00000
|
|
21 5PX 0.32313 0.16156 0.16156 0.00000
|
|
22 5PY 0.32313 0.16156 0.16156 0.00000
|
|
23 5PZ 0.28681 0.14340 0.14340 0.00000
|
|
24 6D 0 0.01797 0.00898 0.00898 0.00000
|
|
25 6D+1 0.01327 0.00664 0.00664 0.00000
|
|
26 6D-1 0.01327 0.00664 0.00664 0.00000
|
|
27 6D+2 0.00948 0.00474 0.00474 0.00000
|
|
28 6D-2 0.00948 0.00474 0.00474 0.00000
|
|
29 3 H 1S 0.75466 0.37733 0.37733 0.00000
|
|
30 2S 0.18426 0.09213 0.09213 0.00000
|
|
31 3PX 0.00536 0.00268 0.00268 0.00000
|
|
32 3PY 0.01856 0.00928 0.00928 0.00000
|
|
33 3PZ 0.00641 0.00321 0.00321 0.00000
|
|
34 4 H 1S 0.75466 0.37733 0.37733 0.00000
|
|
35 2S 0.18426 0.09213 0.09213 0.00000
|
|
36 3PX 0.01526 0.00763 0.00763 0.00000
|
|
37 3PY 0.00866 0.00433 0.00433 0.00000
|
|
38 3PZ 0.00641 0.00321 0.00321 0.00000
|
|
39 5 H 1S 0.75466 0.37733 0.37733 0.00000
|
|
40 2S 0.18426 0.09213 0.09213 0.00000
|
|
41 3PX 0.01526 0.00763 0.00763 0.00000
|
|
42 3PY 0.00866 0.00433 0.00433 0.00000
|
|
43 3PZ 0.00641 0.00321 0.00321 0.00000
|
|
44 6 H 1S 0.75466 0.37733 0.37733 0.00000
|
|
45 2S 0.18426 0.09213 0.09213 0.00000
|
|
46 3PX 0.00536 0.00268 0.00268 0.00000
|
|
47 3PY 0.01856 0.00928 0.00928 0.00000
|
|
48 3PZ 0.00641 0.00321 0.00321 0.00000
|
|
49 7 H 1S 0.75466 0.37733 0.37733 0.00000
|
|
50 2S 0.18426 0.09213 0.09213 0.00000
|
|
51 3PX 0.01526 0.00763 0.00763 0.00000
|
|
52 3PY 0.00866 0.00433 0.00433 0.00000
|
|
53 3PZ 0.00641 0.00321 0.00321 0.00000
|
|
54 8 H 1S 0.75466 0.37733 0.37733 0.00000
|
|
55 2S 0.18426 0.09213 0.09213 0.00000
|
|
56 3PX 0.01526 0.00763 0.00763 0.00000
|
|
57 3PY 0.00866 0.00433 0.00433 0.00000
|
|
58 3PZ 0.00641 0.00321 0.00321 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.526884 0.421682 0.410314 0.410314 0.410314 -0.029097
|
|
2 C 0.421682 4.526884 -0.029097 -0.029097 -0.029097 0.410314
|
|
3 H 0.410314 -0.029097 0.646171 -0.027215 -0.027215 0.006794
|
|
4 H 0.410314 -0.029097 -0.027215 0.646171 -0.027215 -0.005245
|
|
5 H 0.410314 -0.029097 -0.027215 -0.027215 0.646171 -0.005245
|
|
6 H -0.029097 0.410314 0.006794 -0.005245 -0.005245 0.646171
|
|
7 H -0.029097 0.410314 -0.005245 -0.005245 0.006794 -0.027215
|
|
8 H -0.029097 0.410314 -0.005245 0.006794 -0.005245 -0.027215
|
|
7 8
|
|
1 C -0.029097 -0.029097
|
|
2 C 0.410314 0.410314
|
|
3 H -0.005245 -0.005245
|
|
4 H -0.005245 0.006794
|
|
5 H 0.006794 -0.005245
|
|
6 H -0.027215 -0.027215
|
|
7 H 0.646171 -0.027215
|
|
8 H -0.027215 0.646171
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
3 H 0.000000 0.000000
|
|
4 H 0.000000 0.000000
|
|
5 H 0.000000 0.000000
|
|
6 H 0.000000 0.000000
|
|
7 H 0.000000 0.000000
|
|
8 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.092216 0.000000
|
|
2 C -0.092216 0.000000
|
|
3 H 0.030739 0.000000
|
|
4 H 0.030739 0.000000
|
|
5 H 0.030739 0.000000
|
|
6 H 0.030739 0.000000
|
|
7 H 0.030739 0.000000
|
|
8 H 0.030739 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
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 110.1839
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.9290 YY= -14.9290 ZZ= -15.6034
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.2248 YY= 0.2248 ZZ= -0.4496
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -29.2479 YYYY= -29.2479 ZZZZ= -94.6795 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2699 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.7493 XXZZ= -19.6303 YYZZ= -19.6303
|
|
XXYZ= -1.2699 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.214222410300D+01 E-N=-2.679078266667D+02 KE= 7.907514686800D+01
|
|
Symmetry AG KE= 3.901641256076D+01
|
|
Symmetry BG KE= 2.025801368248D+00
|
|
Symmetry AU KE= 1.757642513969D+00
|
|
Symmetry BU KE= 3.627529042502D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.220238 16.024516
|
|
2 (A2U)--O -11.219657 16.029672
|
|
3 (A1G)--O -1.015997 1.278569
|
|
4 (A2U)--O -0.840645 1.229152
|
|
5 (EU)--O -0.593532 0.878821
|
|
6 (EU)--O -0.593532 0.878821
|
|
7 (A1G)--O -0.508284 1.192221
|
|
8 (EG)--O -0.484453 1.012901
|
|
9 (EG)--O -0.484453 1.012901
|
|
10 (A1G)--V 0.186378 0.585029
|
|
11 (A2U)--V 0.234986 0.712469
|
|
12 (EU)--V 0.254871 0.579855
|
|
13 (EU)--V 0.254871 0.579855
|
|
14 (EG)--V 0.285635 0.575227
|
|
15 (EG)--V 0.285635 0.575227
|
|
16 (A2U)--V 0.397503 1.013654
|
|
17 (EU)--V 0.590416 1.216330
|
|
18 (EU)--V 0.590416 1.216330
|
|
19 (A1G)--V 0.609212 1.287519
|
|
20 (EG)--V 0.691752 1.219698
|
|
21 (EG)--V 0.691752 1.219698
|
|
22 (A2U)--V 0.843751 2.502553
|
|
23 (EU)--V 0.891223 2.021793
|
|
24 (EU)--V 0.891223 2.021793
|
|
25 (EG)--V 0.893543 2.160213
|
|
26 (EG)--V 0.893543 2.160213
|
|
27 (A1G)--V 0.915049 2.181937
|
|
28 (A2U)--V 0.954250 2.249901
|
|
29 (EU)--V 1.126330 1.652760
|
|
30 (EU)--V 1.126330 1.652760
|
|
31 (A1G)--V 1.226684 1.900891
|
|
32 (EG)--V 1.460874 1.911006
|
|
33 (EG)--V 1.460874 1.911006
|
|
34 (A2U)--V 1.559934 2.148964
|
|
35 (A1U)--V 1.692286 2.041444
|
|
36 (A2G)--V 1.700950 2.049702
|
|
37 (A1G)--V 1.875170 2.658100
|
|
38 (EG)--V 1.880638 2.453770
|
|
39 (EG)--V 1.880638 2.453770
|
|
40 (EU)--V 1.928490 2.393507
|
|
41 (EU)--V 1.928490 2.393507
|
|
42 (EU)--V 1.949607 2.425201
|
|
43 (EU)--V 1.949607 2.425201
|
|
44 (A2U)--V 1.958648 2.874324
|
|
45 (EG)--V 2.084211 2.571191
|
|
46 (EG)--V 2.084211 2.571191
|
|
47 (A2U)--V 2.325358 3.125054
|
|
48 (A1G)--V 2.330687 2.810443
|
|
49 (EU)--V 2.444949 3.070522
|
|
50 (EU)--V 2.444949 3.070522
|
|
51 (EG)--V 2.544872 3.466394
|
|
52 (EG)--V 2.544872 3.466394
|
|
53 (A2U)--V 2.751401 4.187966
|
|
54 (A1G)--V 2.764856 4.130216
|
|
55 (EG)--V 2.877701 3.992895
|
|
56 (EG)--V 2.877701 3.992895
|
|
57 (EU)--V 2.941880 4.518475
|
|
58 (EU)--V 2.941880 4.518475
|
|
Total kinetic energy from orbitals= 7.907514686800D+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 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
8 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
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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 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
|
|
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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 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
|
|
5 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
|
|
6 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
|
|
7 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
|
|
8 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 Mon Mar 25 23:46:37 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C2H6\LOOS\25-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1
|
|
.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.09
|
|
484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H
|
|
,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-1
|
|
20.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2349063\MP2=-79.537
|
|
2367\MP3=-79.5695698\PUHF=-79.2349063\PMP2-0=-79.5372367\MP4SDQ=-79.57
|
|
37416\CCSD=-79.5743165\CCSD(T)=-79.5826273\RMSD=6.730e-09\PG=D03D [C3(
|
|
C1.C1),3SGD(H2)]\\@
|
|
|
|
|
|
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN.
|
|
|
|
--DICKENS
|
|
Job cpu time: 0 days 0 hours 1 minutes 21.5 seconds.
|
|
File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:46:37 2019.
|