4670 lines
304 KiB
Plaintext
4670 lines
304 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=H3COH.inp
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Output=H3COH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7305.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7306.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 15:48:22 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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O 1 AB
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H 1 AH3 2 H3AB
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H 2 BH9 1 H9BA 3 180. 0
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X 1 1. 2 BAH12 3 180. 0
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H 1 AH1 5 H1AH2 2 90. 0
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H 1 AH1 5 H1AH2 2 -90. 0
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Variables:
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AB 1.41527
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AH1 1.10037
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AH3 1.09348
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BH9 0.96129
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H1AH2 54.13726
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BAH12 131.3151
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H3AB 106.94071
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H9BA 107.85114
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NAtoms= 6 NQM= 6 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
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IAtWgt= 12 16 1 1 1 1
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AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 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
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.415268
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3 1 0 1.046033 0.000000 -0.318621
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4 1 0 -0.915011 0.000000 1.709947
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5 1 0 -0.484190 -0.891768 -0.425597
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6 1 0 -0.484190 0.891768 -0.425597
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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 O 1.415268 0.000000
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3 H 1.093482 2.024983 0.000000
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4 H 1.939372 0.961292 2.821486 0.000000
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5 H 1.100374 2.102017 1.774338 2.354019 0.000000
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6 H 1.100374 2.102017 1.774338 2.354019 1.783537
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6
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6 H 0.000000
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Stoichiometry CH4O
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Framework group CS[SG(CH2O),X(H2)]
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Deg. of freedom 8
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 -0.046520 0.659015 0.000000
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2 8 0 -0.046520 -0.756253 0.000000
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3 1 0 -1.092552 0.977636 0.000000
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4 1 0 0.868491 -1.050932 0.000000
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5 1 0 0.437670 1.084612 0.891768
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6 1 0 0.437670 1.084612 -0.891768
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---------------------------------------------------------------------
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Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672
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Leave Link 202 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
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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 -0.087909850439 1.245358447892 0.000000000000
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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 -0.087909850439 1.245358447892 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000
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0.1510000000D+00 0.1000000000D+01
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Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000
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0.3320000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000
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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 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000
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|
0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000
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0.2974000000D-01 0.1000000000D+01
|
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Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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|
Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000
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|
0.1410000000D+00 0.1000000000D+01
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|
Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000
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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 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000
|
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|
0.1220000000D+00 0.1000000000D+01
|
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Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000
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0.2974000000D-01 0.1000000000D+01
|
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|
Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000
|
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0.7270000000D+00 0.1000000000D+01
|
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Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000
|
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0.1410000000D+00 0.1000000000D+01
|
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Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052
|
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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 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052
|
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|
0.1220000000D+00 0.1000000000D+01
|
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|
Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052
|
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0.2974000000D-01 0.1000000000D+01
|
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Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052
|
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0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052
|
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0.1410000000D+00 0.1000000000D+01
|
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|
Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052
|
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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 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052
|
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0.1220000000D+00 0.1000000000D+01
|
||
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Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052
|
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0.2974000000D-01 0.1000000000D+01
|
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Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052
|
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0.7270000000D+00 0.1000000000D+01
|
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Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052
|
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0.1410000000D+00 0.1000000000D+01
|
||
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There are 59 symmetry adapted cartesian basis functions of A' symmetry.
|
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There are 27 symmetry adapted cartesian basis functions of A" symmetry.
|
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There are 55 symmetry adapted basis functions of A' symmetry.
|
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There are 27 symmetry adapted basis functions of A" symmetry.
|
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82 basis functions, 130 primitive gaussians, 86 cartesian basis functions
|
||
|
9 alpha electrons 9 beta electrons
|
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nuclear repulsion energy 40.3119179814 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27
|
||
|
NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27
|
||
|
Leave Link 302 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 15:48:22 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -115.223806191480
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
||
|
Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
||
|
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
||
|
(A") (A") (A') (A") (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A") (A') (A') (A") (A') (A') (A") (A") (A') (A')
|
||
|
(A") (A') (A') (A') (A") (A") (A') (A") (A') (A')
|
||
|
(A') (A") (A') (A') (A") (A') (A') (A') (A") (A')
|
||
|
(A") (A') (A')
|
||
|
The electronic state of the initial guess is 1-A'.
|
||
|
Leave Link 401 at Fri Apr 5 15:48:23 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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=8880900.
|
||
|
IVT= 42026 IEndB= 42026 NGot= 33554432 MDV= 27617291
|
||
|
LenX= 27617291 LenY= 27609454
|
||
|
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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -114.958933228829
|
||
|
DIIS: error= 2.73D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -114.958933228829 IErMin= 1 ErrMin= 2.73D-02
|
||
|
ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01
|
||
|
IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.463 Goal= None Shift= 0.000
|
||
|
GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -115.039575694286 Delta-E= -0.080642465456 Rises=F Damp=F
|
||
|
DIIS: error= 2.33D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -115.039575694286 IErMin= 2 ErrMin= 2.33D-02
|
||
|
ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01
|
||
|
IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01
|
||
|
Coeff-Com: 0.275D+00 0.725D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.211D+00 0.789D+00
|
||
|
Gap= 0.510 Goal= None Shift= 0.000
|
||
|
RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -115.059773349079 Delta-E= -0.020197654793 Rises=F Damp=F
|
||
|
DIIS: error= 4.03D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03
|
||
|
ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02
|
||
|
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02
|
||
|
Coeff-Com: -0.110D-01 0.188D+00 0.823D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.105D-01 0.180D+00 0.830D+00
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -115.061295661444 Delta-E= -0.001522312366 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -115.061295661444 IErMin= 4 ErrMin= 1.21D-03
|
||
|
ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
|
||
|
Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -115.061368817019 Delta-E= -0.000073155575 Rises=F Damp=F
|
||
|
DIIS: error= 2.03D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -115.061368817019 IErMin= 5 ErrMin= 2.03D-04
|
||
|
ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
|
||
|
Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -115.061375716976 Delta-E= -0.000006899957 Rises=F Damp=F
|
||
|
DIIS: error= 4.77D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -115.061375716976 IErMin= 6 ErrMin= 4.77D-05
|
||
|
ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01
|
||
|
Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -115.061376122756 Delta-E= -0.000000405780 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -115.061376122756 IErMin= 7 ErrMin= 1.21D-05
|
||
|
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00
|
||
|
Coeff-Com: 0.140D+01
|
||
|
Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00
|
||
|
Coeff: 0.140D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -115.061376144759 Delta-E= -0.000000022003 Rises=F Damp=F
|
||
|
DIIS: error= 1.35D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -115.061376144759 IErMin= 8 ErrMin= 1.35D-06
|
||
|
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00
|
||
|
Coeff-Com: -0.475D+00 0.137D+01
|
||
|
Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00
|
||
|
Coeff: -0.475D+00 0.137D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -115.061376145289 Delta-E= -0.000000000530 Rises=F Damp=F
|
||
|
DIIS: error= 2.46D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -115.061376145289 IErMin= 9 ErrMin= 2.46D-07
|
||
|
ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02
|
||
|
Coeff-Com: 0.439D-01-0.230D+00 0.119D+01
|
||
|
Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02
|
||
|
Coeff: 0.439D-01-0.230D+00 0.119D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.30D-10 OVMax= 1.59D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -115.061376145302 Delta-E= -0.000000000013 Rises=F Damp=F
|
||
|
DIIS: error= 4.55D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08
|
||
|
ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02
|
||
|
Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01
|
||
|
Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02
|
||
|
Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.29D-11 OVMax= 4.46D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -115.061376145303 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -115.061376145303 IErMin=11 ErrMin= 1.21D-08
|
||
|
ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02
|
||
|
Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01
|
||
|
Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02
|
||
|
Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01
|
||
|
Gap= 0.484 Goal= None Shift= 0.000
|
||
|
RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-3.13D-13 OVMax= 9.79D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.42D-08 -V/T= 2.0017
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 15:48:24 2019, MaxMem= 33554432 cpu: 1.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
Range of M.O.s used for correlation: 1 82
|
||
|
NBasis= 82 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
||
|
NROrb= 82 NOA= 9 NOB= 9 NVA= 73 NVB= 73
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.12707985D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.12707985D+02
|
||
|
|
||
|
Singles contribution to E2= -0.7630715323D-15
|
||
|
Leave Link 801 at Fri Apr 5 15:48:25 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 9 LenV= 33226023
|
||
|
LASXX= 1159705 LTotXX= 1159705 LenRXX= 2382736
|
||
|
LTotAB= 1223031 MaxLAS= 2324700 LenRXY= 0
|
||
|
NonZer= 3542441 LenScr= 5898240 LnRSAI= 2324700
|
||
|
LnScr1= 3932160 LExtra= 0 Total= 14537836
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 9.
|
||
|
(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= 9 LenV= 33226023
|
||
|
LASXX= 1159705 LTotXX= 1159705 LenRXX= 2127622
|
||
|
LTotAB= 967917 MaxLAS= 2324700 LenRXY= 0
|
||
|
NonZer= 3287327 LenScr= 5308416 LnRSAI= 2324700
|
||
|
LnScr1= 3932160 LExtra= 0 Total= 13692898
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 9.
|
||
|
(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 = 0.1298741278D-01 E2= -0.4392735837D-01
|
||
|
alpha-beta T2 = 0.8073288902D-01 E2= -0.2780772861D+00
|
||
|
beta-beta T2 = 0.1298741278D-01 E2= -0.4392735837D-01
|
||
|
ANorm= 0.1052001765D+01
|
||
|
E2 = -0.3659320028D+00 EUMP2 = -0.11542730814815D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542730815D+03
|
||
|
Leave Link 804 at Fri Apr 5 15:48:28 2019, MaxMem= 33554432 cpu: 2.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8840292.
|
||
|
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= 3403 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= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
MP4(R+Q)= 0.23344567D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 6.7616955D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3603276145
|
||
|
E3= -0.17653010D-01 EROMP3= -0.11544496116D+03
|
||
|
E4(SDQ)= -0.54708849D-02 ROMP4(SDQ)= -0.11545043204D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.36024045 E(Corr)= -115.42161659
|
||
|
NORM(A)= 0.10501903D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.5404676D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3631231099
|
||
|
DE(Corr)= -0.37739729 E(CORR)= -115.43877344 Delta=-1.72D-02
|
||
|
NORM(A)= 0.10509742D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 3.9314068D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3759858380
|
||
|
DE(Corr)= -0.37886420 E(CORR)= -115.44024034 Delta=-1.47D-03
|
||
|
NORM(A)= 0.10558593D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.1251975D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3980514008
|
||
|
DE(Corr)= -0.38344606 E(CORR)= -115.44482221 Delta=-4.58D-03
|
||
|
NORM(A)= 0.10682289D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.5061597D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3887153507
|
||
|
DE(Corr)= -0.39256907 E(CORR)= -115.45394521 Delta=-9.12D-03
|
||
|
NORM(A)= 0.10626006D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 4.9379139D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888657067
|
||
|
DE(Corr)= -0.38878129 E(CORR)= -115.45015743 Delta= 3.79D-03
|
||
|
NORM(A)= 0.10627227D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.1220285D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888624531
|
||
|
DE(Corr)= -0.38886241 E(CORR)= -115.45023856 Delta=-8.11D-05
|
||
|
NORM(A)= 0.10627274D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 5.4964464D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888622150
|
||
|
DE(Corr)= -0.38886419 E(CORR)= -115.45024034 Delta=-1.78D-06
|
||
|
NORM(A)= 0.10627268D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 1.7789302D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888623492
|
||
|
DE(Corr)= -0.38886158 E(CORR)= -115.45023772 Delta= 2.62D-06
|
||
|
NORM(A)= 0.10627281D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 7.4292693D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888617325
|
||
|
DE(Corr)= -0.38886246 E(CORR)= -115.45023860 Delta=-8.81D-07
|
||
|
NORM(A)= 0.10627277D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 2.7057665D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888621626
|
||
|
DE(Corr)= -0.38886207 E(CORR)= -115.45023821 Delta= 3.88D-07
|
||
|
NORM(A)= 0.10627279D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
||
|
NAB= 81 NAA= 36 NBB= 36.
|
||
|
Norm of the A-vectors is 9.5671384D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3888621068
|
||
|
DE(Corr)= -0.38886211 E(CORR)= -115.45023826 Delta=-4.53D-08
|
||
|
NORM(A)= 0.10627279D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-4.53D-08 Conv= 1.00D-07 ErrA1= 9.57D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 1.75D-02
|
||
|
Time for triples= 63.31 seconds.
|
||
|
T4(CCSD)= -0.11133470D-01
|
||
|
T5(CCSD)= 0.59256307D-03
|
||
|
CCSD(T)= -0.11546077917D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 15:51:33 2019, MaxMem= 33554432 cpu: 98.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
||
|
Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A')
|
||
|
(A") (A") (A') (A') (A') (A') (A") (A') (A') (A")
|
||
|
(A') (A") (A") (A') (A') (A') (A") (A') (A') (A")
|
||
|
(A') (A') (A") (A') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
|
||
|
(A") (A') (A') (A") (A') (A") (A') (A") (A') (A')
|
||
|
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
|
||
|
(A") (A') (A')
|
||
|
The electronic state is 1-A'.
|
||
|
Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337
|
||
|
Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992
|
||
|
Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530
|
||
|
Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204
|
||
|
Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844
|
||
|
Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973
|
||
|
Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663
|
||
|
Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202
|
||
|
Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035
|
||
|
Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365
|
||
|
Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410
|
||
|
Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294
|
||
|
Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231
|
||
|
Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464
|
||
|
Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790
|
||
|
Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570
|
||
|
Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337
|
||
|
1 1 C 1S -0.00003 0.99761 -0.06695 -0.16997 -0.02246
|
||
|
2 2S 0.00016 0.02025 0.12805 0.35710 0.04332
|
||
|
3 3S 0.00521 -0.02383 -0.03872 0.12712 -0.01201
|
||
|
4 4S 0.00160 -0.00710 -0.00850 0.00871 -0.00266
|
||
|
5 5PX 0.00001 0.00009 0.00437 -0.01660 0.18801
|
||
|
6 5PY -0.00058 -0.00117 -0.09515 0.05586 0.19891
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00068 0.00037 0.01633 0.00163 0.03115
|
||
|
9 6PY -0.00551 -0.00415 0.04180 0.02266 0.03928
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00038 -0.00007 -0.00008 0.00969 -0.00653
|
||
|
12 7PY -0.00096 -0.00062 0.00862 -0.00310 -0.00746
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00005 -0.00013 -0.01459 0.00066 0.01995
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00015 -0.00022 -0.02059 0.00212 0.01968
|
||
|
18 8D-2 -0.00002 -0.00001 -0.00407 0.00371 -0.01018
|
||
|
19 9D 0 -0.00079 -0.00021 0.01013 0.00177 -0.03988
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00140 -0.00081 0.02244 0.00422 0.00166
|
||
|
23 9D-2 -0.00010 -0.00042 -0.00332 0.00268 0.00784
|
||
|
24 2 O 1S 0.99725 -0.00006 -0.20346 0.05598 0.03930
|
||
|
25 2S 0.01685 0.00060 0.42198 -0.13157 -0.08602
|
||
|
26 3S -0.00990 -0.00068 0.44533 -0.11693 -0.18915
|
||
|
27 4S -0.00499 0.00057 0.05488 -0.04470 -0.03250
|
||
|
28 5PX 0.00128 -0.00003 0.05874 -0.08131 0.38425
|
||
|
29 5PY 0.00101 0.00045 0.04913 0.17910 -0.18224
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX -0.00094 0.00026 -0.02340 -0.01611 0.19768
|
||
|
32 6PY -0.00340 -0.00197 0.08049 0.11366 -0.08700
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX -0.00024 0.00034 0.00580 -0.01560 0.02582
|
||
|
35 7PY -0.00066 -0.00067 0.00565 0.00705 -0.00774
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 -0.00001 0.00003 -0.00785 -0.00131 -0.00485
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00010 -0.00001 -0.00116 -0.01331 0.01940
|
||
|
41 8D-2 -0.00004 0.00005 -0.00166 0.00397 -0.00002
|
||
|
42 9D 0 0.00047 0.00044 0.00633 -0.01397 0.00826
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00058 0.00104 -0.02630 -0.00430 -0.00833
|
||
|
46 9D-2 -0.00002 -0.00033 0.01159 -0.00039 0.02375
|
||
|
47 3 H 1S -0.00012 0.00056 0.03502 0.19596 -0.06198
|
||
|
48 2S 0.00129 0.00833 0.01575 0.04990 -0.05104
|
||
|
49 3S 0.00031 0.00075 0.00134 0.00874 0.00005
|
||
|
50 4PX -0.00007 -0.00014 0.00667 0.02464 -0.00036
|
||
|
51 4PY 0.00012 0.00007 -0.00468 -0.00457 0.00537
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX 0.00020 0.00225 0.01049 0.01574 -0.00555
|
||
|
54 5PY 0.00023 -0.00110 -0.00841 0.00012 0.00400
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00018 -0.00038 0.20150 -0.16082 0.32103
|
||
|
57 2S 0.00175 -0.00161 0.00856 0.02600 0.04069
|
||
|
58 3S -0.00027 -0.00043 0.00192 0.00190 -0.00545
|
||
|
59 4PX 0.00046 0.00001 -0.03685 0.02422 -0.03688
|
||
|
60 4PY -0.00006 0.00023 0.01393 -0.00517 0.00973
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX -0.00089 0.00065 -0.00807 -0.01392 0.00871
|
||
|
63 5PY 0.00004 -0.00025 0.00122 0.00209 -0.00709
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.00017 0.00046 0.03563 0.18522 0.14959
|
||
|
66 2S 0.00022 0.00840 -0.00931 0.04258 0.10537
|
||
|
67 3S -0.00007 0.00105 -0.00185 -0.00355 0.00578
|
||
|
68 4PX 0.00003 0.00008 -0.00390 -0.01106 -0.00186
|
||
|
69 4PY 0.00019 0.00013 -0.00560 -0.00784 -0.00018
|
||
|
70 4PZ 0.00008 0.00013 -0.00626 -0.01979 -0.01221
|
||
|
71 5PX -0.00004 -0.00100 -0.00243 -0.00712 -0.01855
|
||
|
72 5PY 0.00036 -0.00114 0.00082 -0.00478 -0.02017
|
||
|
73 5PZ 0.00007 -0.00215 -0.00125 -0.01020 -0.00731
|
||
|
74 6 H 1S -0.00017 0.00046 0.03563 0.18522 0.14959
|
||
|
75 2S 0.00022 0.00840 -0.00931 0.04258 0.10537
|
||
|
76 3S -0.00007 0.00105 -0.00185 -0.00355 0.00578
|
||
|
77 4PX 0.00003 0.00008 -0.00390 -0.01106 -0.00186
|
||
|
78 4PY 0.00019 0.00013 -0.00560 -0.00784 -0.00018
|
||
|
79 4PZ -0.00008 -0.00013 0.00626 0.01979 0.01221
|
||
|
80 5PX -0.00004 -0.00100 -0.00243 -0.00712 -0.01855
|
||
|
81 5PY 0.00036 -0.00114 0.00082 -0.00478 -0.02017
|
||
|
82 5PZ -0.00007 0.00215 0.00125 0.01020 0.00731
|
||
|
6 7 8 9 10
|
||
|
O O O O V
|
||
|
Eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 0.03449
|
||
|
1 1 C 1S 0.00000 -0.00103 -0.00751 0.00000 -0.02691
|
||
|
2 2S 0.00000 0.00114 0.01741 0.00000 0.02027
|
||
|
3 3S 0.00000 0.02017 -0.00868 0.00000 0.73970
|
||
|
4 4S 0.00000 -0.01948 0.03055 0.00000 3.90428
|
||
|
5 5PX 0.00000 0.24594 -0.31861 0.00000 0.01337
|
||
|
6 5PY 0.00000 -0.27952 -0.10749 0.00000 0.04516
|
||
|
7 5PZ 0.36445 0.00000 0.00000 -0.24347 0.00000
|
||
|
8 6PX 0.00000 0.03360 -0.09449 0.00000 0.06625
|
||
|
9 6PY 0.00000 -0.10680 -0.00930 0.00000 0.07918
|
||
|
10 6PZ 0.05055 0.00000 0.00000 -0.11859 0.00000
|
||
|
11 7PX 0.00000 0.00054 -0.00849 0.00000 0.20050
|
||
|
12 7PY 0.00000 0.00539 -0.00978 0.00000 -0.19966
|
||
|
13 7PZ -0.01006 0.00000 0.00000 -0.03074 0.00000
|
||
|
14 8D 0 0.00000 -0.01005 -0.02404 0.00000 -0.00012
|
||
|
15 8D+1 0.01695 0.00000 0.00000 -0.01748 0.00000
|
||
|
16 8D-1 -0.00223 0.00000 0.00000 -0.04092 0.00000
|
||
|
17 8D+2 0.00000 -0.04137 0.00350 0.00000 -0.00158
|
||
|
18 8D-2 0.00000 0.00191 -0.03103 0.00000 -0.00149
|
||
|
19 9D 0 0.00000 -0.02308 0.02683 0.00000 -0.00183
|
||
|
20 9D+1 -0.03336 0.00000 0.00000 0.00547 0.00000
|
||
|
21 9D-1 0.02278 0.00000 0.00000 0.00065 0.00000
|
||
|
22 9D+2 0.00000 0.03226 -0.00305 0.00000 -0.01686
|
||
|
23 9D-2 0.00000 0.00460 0.00820 0.00000 0.02487
|
||
|
24 2 O 1S 0.00000 0.02726 0.04260 0.00000 -0.01060
|
||
|
25 2S 0.00000 -0.06444 -0.09753 0.00000 0.02477
|
||
|
26 3S 0.00000 -0.10043 -0.19440 0.00000 0.05336
|
||
|
27 4S 0.00000 -0.00250 -0.14780 0.00000 -0.72081
|
||
|
28 5PX 0.00000 0.12780 0.34098 0.00000 0.03035
|
||
|
29 5PY 0.00000 0.40320 0.17978 0.00000 -0.03145
|
||
|
30 5PZ 0.35004 0.00000 0.00000 0.52736 0.00000
|
||
|
31 6PX 0.00000 0.10775 0.20075 0.00000 0.03656
|
||
|
32 6PY 0.00000 0.26300 0.14940 0.00000 -0.06273
|
||
|
33 6PZ 0.25488 0.00000 0.00000 0.40144 0.00000
|
||
|
34 7PX 0.00000 0.00030 0.03121 0.00000 0.12215
|
||
|
35 7PY 0.00000 0.04307 -0.00578 0.00000 -0.50109
|
||
|
36 7PZ 0.02281 0.00000 0.00000 0.09194 0.00000
|
||
|
37 8D 0 0.00000 -0.00606 -0.00875 0.00000 -0.00182
|
||
|
38 8D+1 0.00589 0.00000 0.00000 0.00900 0.00000
|
||
|
39 8D-1 0.00963 0.00000 0.00000 0.00192 0.00000
|
||
|
40 8D+2 0.00000 -0.01023 0.00612 0.00000 -0.00153
|
||
|
41 8D-2 0.00000 0.01372 -0.00104 0.00000 -0.00027
|
||
|
42 9D 0 0.00000 -0.00659 -0.00387 0.00000 0.00806
|
||
|
43 9D+1 0.01201 0.00000 0.00000 0.00939 0.00000
|
||
|
44 9D-1 0.02175 0.00000 0.00000 0.00718 0.00000
|
||
|
45 9D+2 0.00000 -0.00133 -0.00852 0.00000 0.01843
|
||
|
46 9D-2 0.00000 0.02240 0.00874 0.00000 0.00255
|
||
|
47 3 H 1S 0.00000 -0.27259 0.28327 0.00000 0.00561
|
||
|
48 2S 0.00000 -0.24005 0.24685 0.00000 -0.29088
|
||
|
49 3S 0.00000 0.00113 0.00408 0.00000 -0.37022
|
||
|
50 4PX 0.00000 -0.01525 0.01215 0.00000 -0.00105
|
||
|
51 4PY 0.00000 0.00103 -0.01036 0.00000 0.00387
|
||
|
52 4PZ 0.01084 0.00000 0.00000 -0.00743 0.00000
|
||
|
53 5PX 0.00000 -0.04147 0.04043 0.00000 -0.02823
|
||
|
54 5PY 0.00000 0.02962 -0.00887 0.00000 -0.01721
|
||
|
55 5PZ -0.01284 0.00000 0.00000 0.00444 0.00000
|
||
|
56 4 H 1S 0.00000 -0.05186 0.20601 0.00000 -0.00491
|
||
|
57 2S 0.00000 -0.01727 0.14161 0.00000 -0.11242
|
||
|
58 3S 0.00000 0.01535 -0.00313 0.00000 -1.02873
|
||
|
59 4PX 0.00000 0.00889 -0.01706 0.00000 -0.00523
|
||
|
60 4PY 0.00000 0.01195 0.01684 0.00000 -0.00124
|
||
|
61 4PZ 0.01260 0.00000 0.00000 0.02299 0.00000
|
||
|
62 5PX 0.00000 -0.00008 -0.00786 0.00000 -0.01019
|
||
|
63 5PY 0.00000 -0.00740 0.02645 0.00000 0.01001
|
||
|
64 5PZ 0.00622 0.00000 0.00000 0.01159 0.00000
|
||
|
65 5 H 1S 0.24478 0.00469 -0.16917 -0.22461 0.01182
|
||
|
66 2S 0.19857 0.04776 -0.13892 -0.14643 -0.51047
|
||
|
67 3S 0.01249 -0.00564 -0.00332 0.00362 -1.12454
|
||
|
68 4PX -0.01018 0.00671 -0.00430 0.00619 -0.00036
|
||
|
69 4PY -0.00896 -0.00689 0.00256 0.00730 0.00128
|
||
|
70 4PZ -0.00880 -0.00005 0.01017 0.00508 -0.00100
|
||
|
71 5PX -0.00608 -0.01808 0.01525 0.00210 0.03407
|
||
|
72 5PY -0.03356 -0.00200 0.00310 -0.00552 0.01975
|
||
|
73 5PZ -0.03374 -0.00549 0.01434 0.01099 0.08942
|
||
|
74 6 H 1S -0.24478 0.00469 -0.16917 0.22461 0.01182
|
||
|
75 2S -0.19857 0.04776 -0.13892 0.14643 -0.51047
|
||
|
76 3S -0.01249 -0.00564 -0.00332 -0.00362 -1.12454
|
||
|
77 4PX 0.01018 0.00671 -0.00430 -0.00619 -0.00036
|
||
|
78 4PY 0.00896 -0.00689 0.00256 -0.00730 0.00128
|
||
|
79 4PZ -0.00880 0.00005 -0.01017 0.00508 0.00100
|
||
|
80 5PX 0.00608 -0.01808 0.01525 -0.00210 0.03407
|
||
|
81 5PY 0.03356 -0.00200 0.00310 0.00552 0.01975
|
||
|
82 5PZ -0.03374 0.00549 -0.01434 0.01099 -0.08942
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.05160 0.05832 0.06573 0.11530 0.14015
|
||
|
1 1 C 1S -0.01965 0.00000 -0.00403 0.00318 0.00818
|
||
|
2 2S 0.01695 0.00000 0.00704 -0.00139 -0.05820
|
||
|
3 3S 0.56025 0.00000 0.03637 0.09486 0.49666
|
||
|
4 4S 1.76404 0.00000 -0.07963 -1.99245 1.99906
|
||
|
5 5PX -0.02422 0.00000 0.06536 0.00940 -0.09047
|
||
|
6 5PY -0.00235 0.00000 -0.00993 0.02694 -0.01825
|
||
|
7 5PZ 0.00000 -0.06971 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.25714 0.00000 0.04237 -0.08392 1.28147
|
||
|
9 6PY 0.22195 0.00000 -0.03773 0.79010 0.24382
|
||
|
10 6PZ 0.00000 -0.24910 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.65262 0.00000 1.60990 0.00094 4.57756
|
||
|
12 7PY 0.55185 0.00000 0.20952 3.31553 -0.05405
|
||
|
13 7PZ 0.00000 -1.98391 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00166 0.00000 0.00312 0.00159 -0.00118
|
||
|
15 8D+1 0.00000 -0.00412 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00890 0.00000 0.00035 0.00271 0.00886
|
||
|
18 8D-2 0.00139 0.00000 0.00202 0.00135 0.00574
|
||
|
19 9D 0 0.01682 0.00000 -0.07802 0.05887 0.22757
|
||
|
20 9D+1 0.00000 0.05624 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.03746 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.06727 0.00000 0.05350 0.13776 -0.09035
|
||
|
23 9D-2 0.00694 0.00000 0.02870 -0.09346 0.15279
|
||
|
24 2 O 1S 0.01488 0.00000 0.01116 -0.02580 0.00296
|
||
|
25 2S -0.03027 0.00000 -0.01897 0.03391 -0.00885
|
||
|
26 3S -0.10537 0.00000 -0.09667 0.31317 0.01038
|
||
|
27 4S -0.98503 0.00000 -0.33538 3.61293 -0.42035
|
||
|
28 5PX -0.04145 0.00000 -0.01492 -0.00075 -0.07014
|
||
|
29 5PY -0.00329 0.00000 0.00200 0.02406 -0.00682
|
||
|
30 5PZ 0.00000 -0.00711 0.00000 0.00000 0.00000
|
||
|
31 6PX -0.09882 0.00000 -0.01134 0.05348 -0.09467
|
||
|
32 6PY 0.04553 0.00000 0.00920 0.20769 0.02373
|
||
|
33 6PZ 0.00000 -0.01175 0.00000 0.00000 0.00000
|
||
|
34 7PX -0.43927 0.00000 -0.27297 -0.06757 -0.73363
|
||
|
35 7PY 0.34834 0.00000 0.23870 0.88993 0.11686
|
||
|
36 7PZ 0.00000 0.27975 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00073 0.00000 -0.00105 -0.00057 -0.00017
|
||
|
38 8D+1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00176 0.00000 -0.00006 0.00025 0.00067
|
||
|
41 8D-2 -0.00222 0.00000 0.00003 0.00239 -0.00163
|
||
|
42 9D 0 -0.00003 0.00000 0.00513 -0.02395 -0.00458
|
||
|
43 9D+1 0.00000 -0.00021 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 -0.00153 0.00000 0.00000 0.00000
|
||
|
45 9D+2 -0.01475 0.00000 -0.00017 -0.03310 0.00165
|
||
|
46 9D-2 0.01101 0.00000 0.01386 -0.01842 -0.02283
|
||
|
47 3 H 1S 0.00391 0.00000 -0.02115 -0.02294 0.08587
|
||
|
48 2S -0.82351 0.00000 -0.15853 -0.75038 2.24395
|
||
|
49 3S -2.39310 0.00000 4.62257 0.45069 5.50920
|
||
|
50 4PX 0.00044 0.00000 -0.00547 0.00100 0.01314
|
||
|
51 4PY -0.00384 0.00000 0.00257 0.00377 -0.01048
|
||
|
52 4PZ 0.00000 -0.00510 0.00000 0.00000 0.00000
|
||
|
53 5PX -0.19136 0.00000 -0.01953 -0.21200 0.38730
|
||
|
54 5PY 0.08238 0.00000 0.04396 -0.07098 -0.15797
|
||
|
55 5PZ 0.00000 0.13819 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.01355 0.00000 0.00147 -0.02392 0.01896
|
||
|
57 2S 0.76178 0.00000 0.18248 -0.53578 0.25336
|
||
|
58 3S 2.46765 0.00000 1.20064 2.94470 -0.79184
|
||
|
59 4PX -0.00086 0.00000 0.00575 0.00085 0.00966
|
||
|
60 4PY -0.00160 0.00000 -0.00214 0.00121 0.01235
|
||
|
61 4PZ 0.00000 0.00551 0.00000 0.00000 0.00000
|
||
|
62 5PX -0.17384 0.00000 -0.10125 0.12944 -0.00651
|
||
|
63 5PY 0.05014 0.00000 -0.04115 -0.07392 -0.08748
|
||
|
64 5PZ 0.00000 -0.04893 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.00117 -0.01710 0.01067 -0.01963 -0.04320
|
||
|
66 2S -0.21058 0.22622 0.04064 -0.32481 -1.85614
|
||
|
67 3S -0.48138 4.51678 -2.67212 -1.53676 -2.96050
|
||
|
68 4PX -0.00015 0.00343 0.00276 -0.00051 0.01310
|
||
|
69 4PY -0.00258 0.00386 -0.00411 0.00734 0.00655
|
||
|
70 4PZ 0.00019 0.00252 -0.00434 -0.00387 0.01226
|
||
|
71 5PX 0.05065 -0.08432 -0.10350 0.04436 0.04361
|
||
|
72 5PY -0.01751 -0.02784 -0.00339 -0.04147 0.17096
|
||
|
73 5PZ 0.02722 -0.03016 0.05290 0.06803 0.34967
|
||
|
74 6 H 1S -0.00117 0.01710 0.01067 -0.01963 -0.04320
|
||
|
75 2S -0.21058 -0.22622 0.04064 -0.32481 -1.85614
|
||
|
76 3S -0.48138 -4.51678 -2.67212 -1.53676 -2.96050
|
||
|
77 4PX -0.00015 -0.00343 0.00276 -0.00051 0.01310
|
||
|
78 4PY -0.00258 -0.00386 -0.00411 0.00734 0.00655
|
||
|
79 4PZ -0.00019 0.00252 0.00434 0.00387 -0.01226
|
||
|
80 5PX 0.05065 0.08432 -0.10350 0.04436 0.04361
|
||
|
81 5PY -0.01751 0.02784 -0.00339 -0.04147 0.17096
|
||
|
82 5PZ -0.02722 -0.03016 -0.05290 -0.06803 -0.34967
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.15318 0.17166 0.20820 0.22204 0.24418
|
||
|
1 1 C 1S 0.00000 0.03578 -0.01246 0.02698 0.00000
|
||
|
2 2S 0.00000 -0.23313 0.02548 -0.12538 0.00000
|
||
|
3 3S 0.00000 1.96503 0.16730 1.01070 0.00000
|
||
|
4 4S 0.00000 9.50350 -2.88693 -0.29159 0.00000
|
||
|
5 5PX 0.00000 0.01972 -0.01965 0.02395 0.00000
|
||
|
6 5PY 0.00000 -0.10518 -0.02173 0.07325 0.00000
|
||
|
7 5PZ 0.10271 0.00000 0.00000 0.00000 0.00287
|
||
|
8 6PX 0.00000 -0.25244 0.63680 -0.22689 0.00000
|
||
|
9 6PY 0.00000 0.35107 0.00666 0.73003 0.00000
|
||
|
10 6PZ -1.47857 0.00000 0.00000 0.00000 0.38305
|
||
|
11 7PX 0.00000 -1.20782 -1.50947 -0.42988 0.00000
|
||
|
12 7PY 0.00000 0.54258 -0.04999 0.14143 0.00000
|
||
|
13 7PZ -4.84991 0.00000 0.00000 0.00000 -1.74396
|
||
|
14 8D 0 0.00000 0.00124 0.03108 0.02096 0.00000
|
||
|
15 8D+1 0.00603 0.00000 0.00000 0.00000 0.01192
|
||
|
16 8D-1 -0.00263 0.00000 0.00000 0.00000 -0.01457
|
||
|
17 8D+2 0.00000 -0.00007 -0.00579 0.00227 0.00000
|
||
|
18 8D-2 0.00000 -0.00083 0.01875 0.00597 0.00000
|
||
|
19 9D 0 0.00000 0.00077 -0.10990 -0.04105 0.00000
|
||
|
20 9D+1 -0.24260 0.00000 0.00000 0.00000 -0.14428
|
||
|
21 9D-1 -0.26151 0.00000 0.00000 0.00000 0.66030
|
||
|
22 9D+2 0.00000 0.06031 0.02325 0.29763 0.00000
|
||
|
23 9D-2 0.00000 0.04443 -0.05574 0.06758 0.00000
|
||
|
24 2 O 1S 0.00000 0.01109 0.01321 -0.03771 0.00000
|
||
|
25 2S 0.00000 -0.03766 -0.07686 0.10625 0.00000
|
||
|
26 3S 0.00000 0.02484 0.24684 0.06380 0.00000
|
||
|
27 4S 0.00000 -2.22550 5.93712 0.26995 0.00000
|
||
|
28 5PX 0.00000 -0.02323 -0.15676 0.04489 0.00000
|
||
|
29 5PY 0.00000 0.05957 -0.02183 -0.05233 0.00000
|
||
|
30 5PZ 0.05012 0.00000 0.00000 0.00000 -0.15753
|
||
|
31 6PX 0.00000 -0.01583 0.12814 -0.07985 0.00000
|
||
|
32 6PY 0.00000 0.00174 -0.15651 0.11667 0.00000
|
||
|
33 6PZ 0.04467 0.00000 0.00000 0.00000 -0.13474
|
||
|
34 7PX 0.00000 0.32272 3.04039 -0.27177 0.00000
|
||
|
35 7PY 0.00000 -0.97016 0.83157 2.84858 0.00000
|
||
|
36 7PZ 0.69458 0.00000 0.00000 0.00000 2.06480
|
||
|
37 8D 0 0.00000 -0.00020 0.00611 0.01077 0.00000
|
||
|
38 8D+1 0.00118 0.00000 0.00000 0.00000 -0.00824
|
||
|
39 8D-1 0.00073 0.00000 0.00000 0.00000 -0.02046
|
||
|
40 8D+2 0.00000 -0.00189 0.00033 0.00915 0.00000
|
||
|
41 8D-2 0.00000 -0.00009 -0.01005 -0.00677 0.00000
|
||
|
42 9D 0 0.00000 0.02063 -0.04719 -0.02394 0.00000
|
||
|
43 9D+1 0.01401 0.00000 0.00000 0.00000 0.03974
|
||
|
44 9D-1 0.01999 0.00000 0.00000 0.00000 0.10370
|
||
|
45 9D+2 0.00000 0.04333 0.03451 -0.04815 0.00000
|
||
|
46 9D-2 0.00000 0.01132 -0.02269 0.06257 0.00000
|
||
|
47 3 H 1S 0.00000 -0.03122 -0.02490 -0.00924 0.00000
|
||
|
48 2S 0.00000 -2.00103 0.71949 -1.83614 0.00000
|
||
|
49 3S 0.00000 -3.06209 -0.52474 -0.40959 0.00000
|
||
|
50 4PX 0.00000 -0.03300 0.01189 -0.00269 0.00000
|
||
|
51 4PY 0.00000 0.01390 0.00084 -0.00765 0.00000
|
||
|
52 4PZ -0.00569 0.00000 0.00000 0.00000 -0.00835
|
||
|
53 5PX 0.00000 -0.37356 0.31092 -0.44421 0.00000
|
||
|
54 5PY 0.00000 0.01069 -0.13362 0.49002 0.00000
|
||
|
55 5PZ 0.16265 0.00000 0.00000 0.00000 -0.29008
|
||
|
56 4 H 1S 0.00000 -0.00034 -0.00584 -0.00126 0.00000
|
||
|
57 2S 0.00000 0.07242 -3.88653 0.88016 0.00000
|
||
|
58 3S 0.00000 -0.00356 -1.08433 2.05354 0.00000
|
||
|
59 4PX 0.00000 0.00950 0.06116 -0.02241 0.00000
|
||
|
60 4PY 0.00000 -0.00466 -0.02311 0.01726 0.00000
|
||
|
61 4PZ 0.00106 0.00000 0.00000 0.00000 0.00980
|
||
|
62 5PX 0.00000 0.00109 0.85588 -0.65230 0.00000
|
||
|
63 5PY 0.00000 0.10063 -0.55728 -0.08447 0.00000
|
||
|
64 5PZ -0.04027 0.00000 0.00000 0.00000 -0.12996
|
||
|
65 5 H 1S 0.07919 -0.00096 0.01055 0.02173 0.02048
|
||
|
66 2S 2.74999 -1.47017 -0.63821 -0.88404 -0.86163
|
||
|
67 3S 5.37484 -0.97116 1.08321 -0.43795 1.20746
|
||
|
68 4PX -0.00633 0.01019 -0.00413 0.00295 0.00120
|
||
|
69 4PY -0.00754 0.00900 -0.00701 -0.00675 -0.01704
|
||
|
70 4PZ -0.01726 0.02232 0.00870 0.00966 -0.00645
|
||
|
71 5PX -0.30685 0.20301 0.01218 0.00166 0.37632
|
||
|
72 5PY -0.26116 0.00858 0.27858 0.28685 -0.21735
|
||
|
73 5PZ -0.41945 0.29962 0.28747 0.28227 0.29584
|
||
|
74 6 H 1S -0.07919 -0.00096 0.01055 0.02173 -0.02048
|
||
|
75 2S -2.74999 -1.47017 -0.63821 -0.88404 0.86163
|
||
|
76 3S -5.37484 -0.97116 1.08321 -0.43795 -1.20746
|
||
|
77 4PX 0.00633 0.01019 -0.00413 0.00295 -0.00120
|
||
|
78 4PY 0.00754 0.00900 -0.00701 -0.00675 0.01704
|
||
|
79 4PZ -0.01726 -0.02232 -0.00870 -0.00966 -0.00645
|
||
|
80 5PX 0.30685 0.20301 0.01218 0.00166 -0.37632
|
||
|
81 5PY 0.26116 0.00858 0.27858 0.28685 0.21735
|
||
|
82 5PZ -0.41945 -0.29962 -0.28747 -0.28227 0.29584
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.28109 0.28158 0.32613 0.33844 0.38386
|
||
|
1 1 C 1S 0.00000 0.00751 0.00611 -0.00121 -0.04459
|
||
|
2 2S 0.00000 -0.01808 -0.02353 0.02438 0.08112
|
||
|
3 3S 0.00000 -0.06461 -0.01250 0.29716 0.38914
|
||
|
4 4S 0.00000 1.77525 3.02558 -0.92380 3.13162
|
||
|
5 5PX 0.00000 -0.24057 0.14747 0.03617 0.03171
|
||
|
6 5PY 0.00000 0.02563 0.07577 -0.17348 0.13783
|
||
|
7 5PZ 0.25897 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.52641 1.32301 0.44764 0.38255
|
||
|
9 6PY 0.00000 -0.73137 -0.92855 1.13767 1.40823
|
||
|
10 6PZ 1.01511 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 1.32138 0.16094 0.92827 1.17882
|
||
|
12 7PY 0.00000 -0.97998 -2.19076 1.27724 0.86676
|
||
|
13 7PZ -1.32504 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.01203 -0.04580 0.04871 0.03777
|
||
|
15 8D+1 -0.05062 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.00164 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.05660 -0.04574 0.06743 0.01725
|
||
|
18 8D-2 0.00000 0.00157 -0.03294 -0.03085 -0.03740
|
||
|
19 9D 0 0.00000 -0.46500 0.12614 0.10661 -0.06008
|
||
|
20 9D+1 0.68619 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.09576 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.01867 -0.42319 0.21894 0.42593
|
||
|
23 9D-2 0.00000 0.24446 0.52493 0.43589 0.54920
|
||
|
24 2 O 1S 0.00000 -0.02002 -0.03958 0.01561 0.00718
|
||
|
25 2S 0.00000 0.08812 0.12957 -0.05762 -0.05501
|
||
|
26 3S 0.00000 -0.12786 -0.01201 -0.02726 0.16083
|
||
|
27 4S 0.00000 -2.22716 -3.44615 1.62883 1.60468
|
||
|
28 5PX 0.00000 0.08943 0.01086 0.10201 0.01652
|
||
|
29 5PY 0.00000 0.06981 0.07705 -0.18954 -0.02165
|
||
|
30 5PZ -0.05037 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.20194 0.01531 0.17508 0.14552
|
||
|
32 6PY 0.00000 -0.08943 -0.23332 0.12623 0.24349
|
||
|
33 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.40939 1.58252 0.23883 -0.67815
|
||
|
35 7PY 0.00000 -0.89943 -1.99909 -0.45098 0.53233
|
||
|
36 7PZ 0.76642 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 -0.00326 0.00581 0.00364 0.00573
|
||
|
38 8D+1 -0.00917 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.01119 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 -0.00467 -0.01056 -0.00790 0.01019
|
||
|
41 8D-2 0.00000 -0.01116 0.00722 0.00647 0.01222
|
||
|
42 9D 0 0.00000 0.05297 0.00136 -0.03848 -0.02539
|
||
|
43 9D+1 -0.01128 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.03523 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.05287 0.07906 -0.04746 -0.08607
|
||
|
46 9D-2 0.00000 0.05087 0.02100 0.00304 -0.00918
|
||
|
47 3 H 1S 0.00000 -0.07006 0.09696 0.07842 -0.05022
|
||
|
48 2S 0.00000 -0.71954 3.94546 1.16107 -1.33027
|
||
|
49 3S 0.00000 2.47814 -0.30718 1.10508 0.69133
|
||
|
50 4PX 0.00000 0.00821 0.00540 -0.00091 -0.01274
|
||
|
51 4PY 0.00000 0.01908 0.01657 -0.00895 -0.00575
|
||
|
52 4PZ 0.00531 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX 0.00000 0.35456 0.74700 -0.03183 0.42358
|
||
|
54 5PY 0.00000 0.23181 0.37029 0.00779 0.73087
|
||
|
55 5PZ 0.77360 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00000 -0.02883 -0.14726 -0.10224 -0.03966
|
||
|
57 2S 0.00000 -0.38224 -0.82788 -0.29148 0.06643
|
||
|
58 3S 0.00000 -0.63310 -2.07038 0.65961 0.37188
|
||
|
59 4PX 0.00000 0.00561 0.00490 -0.00347 0.00856
|
||
|
60 4PY 0.00000 -0.01893 -0.00561 -0.01530 0.00083
|
||
|
61 4PZ 0.00735 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 -0.40493 -0.39656 -0.67442 -0.01048
|
||
|
63 5PY 0.00000 -0.02626 0.41973 0.55708 0.59267
|
||
|
64 5PZ -0.48003 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.07754 0.04725 -0.05311 0.00173 -0.06827
|
||
|
66 2S -2.09621 0.87881 -1.15779 -0.72522 -2.16667
|
||
|
67 3S 2.13160 -1.11683 0.76111 -0.86974 -1.14536
|
||
|
68 4PX -0.00458 -0.00283 -0.00309 0.00131 0.00577
|
||
|
69 4PY 0.00512 0.00115 0.00481 -0.01135 -0.00158
|
||
|
70 4PZ -0.00222 0.00291 -0.00188 0.00200 0.01371
|
||
|
71 5PX -0.38078 -0.47485 0.14877 0.08623 -0.50498
|
||
|
72 5PY 0.27506 -0.00497 0.12249 -0.51326 -0.35367
|
||
|
73 5PZ 0.18976 0.28032 0.01073 0.60387 0.23121
|
||
|
74 6 H 1S 0.07754 0.04725 -0.05311 0.00173 -0.06827
|
||
|
75 2S 2.09621 0.87881 -1.15779 -0.72522 -2.16667
|
||
|
76 3S -2.13160 -1.11683 0.76111 -0.86974 -1.14536
|
||
|
77 4PX 0.00458 -0.00283 -0.00309 0.00131 0.00577
|
||
|
78 4PY -0.00512 0.00115 0.00481 -0.01135 -0.00158
|
||
|
79 4PZ -0.00222 -0.00291 0.00188 -0.00200 -0.01371
|
||
|
80 5PX 0.38078 -0.47485 0.14877 0.08623 -0.50498
|
||
|
81 5PY -0.27506 -0.00497 0.12249 -0.51326 -0.35367
|
||
|
82 5PZ 0.18976 -0.28032 -0.01073 -0.60387 -0.23121
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.39238 0.41990 0.43687 0.43973 0.46338
|
||
|
1 1 C 1S 0.00000 0.04844 -0.04686 0.00000 0.10146
|
||
|
2 2S 0.00000 -0.07181 0.03626 0.00000 -0.13597
|
||
|
3 3S 0.00000 -1.17071 1.48927 0.00000 -2.19683
|
||
|
4 4S 0.00000 -2.98618 2.85996 0.00000 -9.48050
|
||
|
5 5PX 0.00000 0.06382 0.12661 0.00000 0.01464
|
||
|
6 5PY 0.00000 -0.00369 -0.06068 0.00000 0.13296
|
||
|
7 5PZ 0.18561 0.00000 0.00000 -0.03149 0.00000
|
||
|
8 6PX 0.00000 1.75464 3.38647 0.00000 0.46489
|
||
|
9 6PY 0.00000 -0.65042 -0.01574 0.00000 0.35131
|
||
|
10 6PZ 0.92875 0.00000 0.00000 -3.26484 0.00000
|
||
|
11 7PX 0.00000 1.72633 3.12191 0.00000 0.51039
|
||
|
12 7PY 0.00000 -0.44351 -0.30670 0.00000 0.56605
|
||
|
13 7PZ 2.81385 0.00000 0.00000 -1.79414 0.00000
|
||
|
14 8D 0 0.00000 0.02696 0.03962 0.00000 0.00178
|
||
|
15 8D+1 0.05113 0.00000 0.00000 -0.05073 0.00000
|
||
|
16 8D-1 -0.02545 0.00000 0.00000 -0.00946 0.00000
|
||
|
17 8D+2 0.00000 -0.03391 -0.03337 0.00000 -0.01267
|
||
|
18 8D-2 0.00000 -0.03686 0.03320 0.00000 0.01411
|
||
|
19 9D 0 0.00000 -0.50050 0.58481 0.00000 0.23879
|
||
|
20 9D+1 -0.49173 0.00000 0.00000 -0.10167 0.00000
|
||
|
21 9D-1 0.69167 0.00000 0.00000 -0.22493 0.00000
|
||
|
22 9D+2 0.00000 -0.17000 -0.33813 0.00000 -0.31009
|
||
|
23 9D-2 0.00000 0.96909 0.09607 0.00000 -0.56857
|
||
|
24 2 O 1S 0.00000 -0.00409 0.00975 0.00000 -0.00578
|
||
|
25 2S 0.00000 0.04084 -0.01793 0.00000 -0.01328
|
||
|
26 3S 0.00000 -0.19988 -0.04816 0.00000 0.19489
|
||
|
27 4S 0.00000 -3.85550 -1.07342 0.00000 11.25450
|
||
|
28 5PX 0.00000 -0.12527 0.07680 0.00000 0.10466
|
||
|
29 5PY 0.00000 0.05943 -0.00946 0.00000 0.20539
|
||
|
30 5PZ -0.04769 0.00000 0.00000 -0.10143 0.00000
|
||
|
31 6PX 0.00000 -0.25781 0.05253 0.00000 0.50760
|
||
|
32 6PY 0.00000 -0.07304 0.01458 0.00000 0.34322
|
||
|
33 6PZ 0.03153 0.00000 0.00000 -0.24726 0.00000
|
||
|
34 7PX 0.00000 -2.07328 -0.55562 0.00000 1.34647
|
||
|
35 7PY 0.00000 -1.16214 0.32817 0.00000 1.95272
|
||
|
36 7PZ -1.74817 0.00000 0.00000 -0.34557 0.00000
|
||
|
37 8D 0 0.00000 -0.00734 -0.00321 0.00000 0.01447
|
||
|
38 8D+1 0.01464 0.00000 0.00000 0.02309 0.00000
|
||
|
39 8D-1 0.00567 0.00000 0.00000 -0.01554 0.00000
|
||
|
40 8D+2 0.00000 0.01086 -0.01668 0.00000 0.01795
|
||
|
41 8D-2 0.00000 0.00392 -0.00571 0.00000 0.01993
|
||
|
42 9D 0 0.00000 0.06534 0.01200 0.00000 -0.07543
|
||
|
43 9D+1 -0.03430 0.00000 0.00000 -0.09772 0.00000
|
||
|
44 9D-1 0.05742 0.00000 0.00000 0.08923 0.00000
|
||
|
45 9D+2 0.00000 -0.07442 0.05243 0.00000 0.01224
|
||
|
46 9D-2 0.00000 0.03976 -0.01525 0.00000 -0.13180
|
||
|
47 3 H 1S 0.00000 0.00701 -0.05620 0.00000 0.02775
|
||
|
48 2S 0.00000 4.52539 4.38554 0.00000 1.50793
|
||
|
49 3S 0.00000 1.57765 2.63618 0.00000 1.72348
|
||
|
50 4PX 0.00000 0.01884 0.02542 0.00000 0.01383
|
||
|
51 4PY 0.00000 0.00186 -0.01264 0.00000 -0.01769
|
||
|
52 4PZ -0.00453 0.00000 0.00000 0.00818 0.00000
|
||
|
53 5PX 0.00000 1.04580 0.73880 0.00000 -0.45286
|
||
|
54 5PY 0.00000 0.74707 -0.70845 0.00000 -0.11002
|
||
|
55 5PZ -0.83304 0.00000 0.00000 1.02248 0.00000
|
||
|
56 4 H 1S 0.00000 0.08428 -0.01317 0.00000 -0.08537
|
||
|
57 2S 0.00000 3.35295 -0.22163 0.00000 -5.12271
|
||
|
58 3S 0.00000 -0.32545 -0.62035 0.00000 -0.00035
|
||
|
59 4PX 0.00000 -0.02877 -0.00623 0.00000 0.04837
|
||
|
60 4PY 0.00000 0.01389 0.00641 0.00000 0.00787
|
||
|
61 4PZ -0.00416 0.00000 0.00000 0.00873 0.00000
|
||
|
62 5PX 0.00000 0.31165 -0.21508 0.00000 0.99371
|
||
|
63 5PY 0.00000 0.65939 -1.08282 0.00000 -0.43660
|
||
|
64 5PZ 0.62269 0.00000 0.00000 1.19306 0.00000
|
||
|
65 5 H 1S -0.04226 0.04780 0.01211 -0.03278 0.02813
|
||
|
66 2S -1.05155 0.69134 -3.53436 4.15546 0.88959
|
||
|
67 3S -2.07201 -0.03058 -1.53716 1.58002 0.51974
|
||
|
68 4PX 0.00769 -0.01350 0.00584 -0.01385 0.00323
|
||
|
69 4PY 0.01070 0.00062 0.01061 -0.01364 0.00089
|
||
|
70 4PZ 0.01176 -0.00332 0.01812 -0.01247 -0.00374
|
||
|
71 5PX 0.51890 -0.50014 -0.21372 -0.91751 0.03261
|
||
|
72 5PY -1.11790 -0.52780 0.50986 -0.64001 0.67566
|
||
|
73 5PZ -0.16172 0.91581 0.64404 -0.89614 -0.14030
|
||
|
74 6 H 1S 0.04226 0.04780 0.01211 0.03278 0.02813
|
||
|
75 2S 1.05155 0.69134 -3.53436 -4.15546 0.88959
|
||
|
76 3S 2.07201 -0.03058 -1.53716 -1.58002 0.51974
|
||
|
77 4PX -0.00769 -0.01350 0.00584 0.01385 0.00323
|
||
|
78 4PY -0.01070 0.00062 0.01061 0.01364 0.00089
|
||
|
79 4PZ 0.01176 0.00332 -0.01812 -0.01247 0.00374
|
||
|
80 5PX -0.51890 -0.50014 -0.21372 0.91751 0.03261
|
||
|
81 5PY 1.11790 -0.52780 0.50986 0.64001 0.67566
|
||
|
82 5PZ -0.16172 -0.91581 -0.64404 -0.89614 0.14030
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.47188 0.51825 0.55307 0.57663 0.60960
|
||
|
1 1 C 1S 0.00000 0.00000 -0.04700 -0.06191 -0.09384
|
||
|
2 2S 0.00000 0.00000 -0.12894 -0.08292 -0.04326
|
||
|
3 3S 0.00000 0.00000 5.13697 5.51577 6.40430
|
||
|
4 4S 0.00000 0.00000 4.98340 1.01753 -1.51021
|
||
|
5 5PX 0.00000 0.00000 -0.02997 -0.08358 0.20548
|
||
|
6 5PY 0.00000 0.00000 0.32037 0.10427 -0.17308
|
||
|
7 5PZ -0.05438 0.00595 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 1.40106 -1.51608 0.32865
|
||
|
9 6PY 0.00000 0.00000 2.64984 1.75691 -0.60822
|
||
|
10 6PZ -3.13974 0.05349 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.21379 -0.60221 0.25171
|
||
|
12 7PY 0.00000 0.00000 0.71636 0.99570 0.19544
|
||
|
13 7PZ -2.50243 -0.20189 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00803 -0.00305 -0.00549
|
||
|
15 8D+1 -0.02440 0.00122 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.03394 -0.00159 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00892 0.01759 -0.01434
|
||
|
18 8D-2 0.00000 0.00000 0.00371 0.00013 -0.00363
|
||
|
19 9D 0 0.00000 0.00000 -0.05703 -0.02342 -1.33759
|
||
|
20 9D+1 -1.04991 -0.19247 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.40496 -0.09164 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.82143 -0.45411 1.04066
|
||
|
23 9D-2 0.00000 0.00000 0.03139 0.23237 -0.78569
|
||
|
24 2 O 1S 0.00000 0.00000 -0.05171 0.01293 0.01759
|
||
|
25 2S 0.00000 0.00000 0.07521 0.00558 -0.02994
|
||
|
26 3S 0.00000 0.00000 0.64212 -0.39117 -0.12528
|
||
|
27 4S 0.00000 0.00000 -0.85993 0.77017 7.04635
|
||
|
28 5PX 0.00000 0.00000 0.04868 -0.03606 0.04274
|
||
|
29 5PY 0.00000 0.00000 0.10289 0.12963 -0.09905
|
||
|
30 5PZ -0.04688 0.00378 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00389 0.07218 0.28925
|
||
|
32 6PY 0.00000 0.00000 0.00236 0.40046 -0.44106
|
||
|
33 6PZ 0.12785 0.01397 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 1.02530 -1.47862 0.75679
|
||
|
35 7PY 0.00000 0.00000 -1.89382 1.81688 2.29430
|
||
|
36 7PZ 0.73128 0.20374 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00451 0.00416 -0.01335
|
||
|
38 8D+1 -0.02062 -0.00759 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00945 0.00347 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00998 -0.01219 -0.00273
|
||
|
41 8D-2 0.00000 0.00000 0.00933 -0.00827 0.01305
|
||
|
42 9D 0 0.00000 0.00000 0.02520 -0.01760 0.00852
|
||
|
43 9D+1 0.07605 0.01381 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.01408 -0.01212 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.03367 0.02010 -0.00127
|
||
|
46 9D-2 0.00000 0.00000 -0.05090 0.05002 -0.00589
|
||
|
47 3 H 1S 0.00000 0.00000 -0.01541 -0.05859 0.14857
|
||
|
48 2S 0.00000 0.00000 0.86973 -3.94109 -4.99400
|
||
|
49 3S 0.00000 0.00000 -0.81926 -1.19673 0.92298
|
||
|
50 4PX 0.00000 0.00000 -0.00024 -0.01451 -0.00716
|
||
|
51 4PY 0.00000 0.00000 0.02426 -0.01518 -0.00328
|
||
|
52 4PZ 0.00621 -0.03068 0.00000 0.00000 0.00000
|
||
|
53 5PX 0.00000 0.00000 -0.37764 -1.18253 -1.20427
|
||
|
54 5PY 0.00000 0.00000 -1.72258 1.48142 0.89555
|
||
|
55 5PZ 0.01490 1.21932 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00000 0.00000 -0.01493 0.01571 -0.08312
|
||
|
57 2S 0.00000 0.00000 -1.02328 1.69165 -4.41172
|
||
|
58 3S 0.00000 0.00000 -0.40583 1.23162 0.34722
|
||
|
59 4PX 0.00000 0.00000 -0.00314 -0.00749 0.01839
|
||
|
60 4PY 0.00000 0.00000 0.00249 -0.00195 0.00194
|
||
|
61 4PZ -0.01062 -0.00003 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.43757 -0.22846 0.91908
|
||
|
63 5PY 0.00000 0.00000 0.96472 -0.81619 -1.07926
|
||
|
64 5PZ -0.86623 -0.26725 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.05286 -0.01181 -0.00139 0.00151 -0.09418
|
||
|
66 2S 4.91722 0.15156 -3.62215 -1.90258 -1.47136
|
||
|
67 3S 2.02724 0.14242 -0.55589 -0.27953 -0.55360
|
||
|
68 4PX -0.00986 -0.02722 0.00308 -0.01252 0.01694
|
||
|
69 4PY 0.00059 -0.00094 0.01671 0.00837 -0.01912
|
||
|
70 4PZ -0.01689 0.01580 0.00397 0.00234 -0.00597
|
||
|
71 5PX -0.39557 1.25173 0.69523 1.29086 -0.45733
|
||
|
72 5PY -1.23611 0.09939 -0.11963 -0.46709 1.52425
|
||
|
73 5PZ -0.47977 -0.64352 1.39824 0.75311 1.23697
|
||
|
74 6 H 1S 0.05286 0.01181 -0.00139 0.00151 -0.09418
|
||
|
75 2S -4.91722 -0.15156 -3.62215 -1.90258 -1.47136
|
||
|
76 3S -2.02724 -0.14242 -0.55589 -0.27953 -0.55360
|
||
|
77 4PX 0.00986 0.02722 0.00308 -0.01252 0.01694
|
||
|
78 4PY -0.00059 0.00094 0.01671 0.00837 -0.01912
|
||
|
79 4PZ -0.01689 0.01580 -0.00397 -0.00234 0.00597
|
||
|
80 5PX 0.39557 -1.25173 0.69523 1.29086 -0.45733
|
||
|
81 5PY 1.23611 -0.09939 -0.11963 -0.46709 1.52425
|
||
|
82 5PZ -0.47977 -0.64352 -1.39824 -0.75311 -1.23697
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.62702 0.63435 0.65531 0.66202 0.68225
|
||
|
1 1 C 1S 0.00000 0.07506 -0.01668 0.00000 -0.01397
|
||
|
2 2S 0.00000 0.02313 -0.04115 0.00000 0.06930
|
||
|
3 3S 0.00000 -6.05775 1.86504 0.00000 0.84950
|
||
|
4 4S 0.00000 -0.47535 -0.35495 0.00000 1.74373
|
||
|
5 5PX 0.00000 0.13734 -0.14966 0.00000 -0.05852
|
||
|
6 5PY 0.00000 0.17897 -0.08739 0.00000 -0.04618
|
||
|
7 5PZ 0.29257 0.00000 0.00000 -0.15350 0.00000
|
||
|
8 6PX 0.00000 3.48050 5.56513 0.00000 5.67134
|
||
|
9 6PY 0.00000 0.34882 -0.63638 0.00000 2.22650
|
||
|
10 6PZ -2.02835 0.00000 0.00000 -7.51565 0.00000
|
||
|
11 7PX 0.00000 0.52657 -0.88459 0.00000 0.35169
|
||
|
12 7PY 0.00000 0.29752 -0.43823 0.00000 -0.53066
|
||
|
13 7PZ 1.24181 0.00000 0.00000 -0.93077 0.00000
|
||
|
14 8D 0 0.00000 0.00874 -0.01323 0.00000 0.02740
|
||
|
15 8D+1 0.00477 0.00000 0.00000 0.00649 0.00000
|
||
|
16 8D-1 -0.01994 0.00000 0.00000 -0.00087 0.00000
|
||
|
17 8D+2 0.00000 0.00255 -0.02987 0.00000 0.03368
|
||
|
18 8D-2 0.00000 0.01896 0.00683 0.00000 0.01073
|
||
|
19 9D 0 0.00000 -1.09532 2.06929 0.00000 1.53747
|
||
|
20 9D+1 -2.27027 0.00000 0.00000 -0.15615 0.00000
|
||
|
21 9D-1 -1.09638 0.00000 0.00000 -0.73283 0.00000
|
||
|
22 9D+2 0.00000 -0.33998 -0.27841 0.00000 -0.46844
|
||
|
23 9D-2 0.00000 -0.06607 0.71600 0.00000 0.74069
|
||
|
24 2 O 1S 0.00000 -0.02539 -0.03204 0.00000 0.07127
|
||
|
25 2S 0.00000 0.03314 -0.01472 0.00000 -0.05294
|
||
|
26 3S 0.00000 0.36369 1.07533 0.00000 -1.66613
|
||
|
27 4S 0.00000 -0.50980 3.73393 0.00000 -4.91466
|
||
|
28 5PX 0.00000 0.03813 0.18057 0.00000 -0.13422
|
||
|
29 5PY 0.00000 0.12383 -0.08665 0.00000 0.02117
|
||
|
30 5PZ -0.13541 0.00000 0.00000 0.00905 0.00000
|
||
|
31 6PX 0.00000 0.14260 0.55502 0.00000 -0.91501
|
||
|
32 6PY 0.00000 0.30597 -0.51967 0.00000 0.71708
|
||
|
33 6PZ -0.44573 0.00000 0.00000 0.17214 0.00000
|
||
|
34 7PX 0.00000 0.10324 1.83702 0.00000 0.15667
|
||
|
35 7PY 0.00000 -0.09962 -0.52860 0.00000 -0.45754
|
||
|
36 7PZ -0.79802 0.00000 0.00000 0.42595 0.00000
|
||
|
37 8D 0 0.00000 -0.01056 -0.00332 0.00000 0.00852
|
||
|
38 8D+1 -0.01285 0.00000 0.00000 0.00050 0.00000
|
||
|
39 8D-1 0.01268 0.00000 0.00000 0.00345 0.00000
|
||
|
40 8D+2 0.00000 0.00834 0.00862 0.00000 0.00137
|
||
|
41 8D-2 0.00000 -0.00607 -0.00057 0.00000 0.00215
|
||
|
42 9D 0 0.00000 0.03459 -0.01776 0.00000 -0.12852
|
||
|
43 9D+1 0.03776 0.00000 0.00000 0.03438 0.00000
|
||
|
44 9D-1 -0.01282 0.00000 0.00000 -0.00083 0.00000
|
||
|
45 9D+2 0.00000 0.01791 0.04739 0.00000 -0.10987
|
||
|
46 9D-2 0.00000 0.08432 -0.08107 0.00000 -0.07760
|
||
|
47 3 H 1S 0.00000 0.10852 -0.01988 0.00000 -0.08265
|
||
|
48 2S 0.00000 7.97383 12.57744 0.00000 12.35017
|
||
|
49 3S 0.00000 0.96641 -0.93843 0.00000 0.18781
|
||
|
50 4PX 0.00000 -0.00590 -0.00209 0.00000 0.00873
|
||
|
51 4PY 0.00000 0.01839 -0.03370 0.00000 -0.04041
|
||
|
52 4PZ 0.04461 0.00000 0.00000 0.01362 0.00000
|
||
|
53 5PX 0.00000 3.89821 4.96728 0.00000 4.47687
|
||
|
54 5PY 0.00000 -1.76416 -0.32591 0.00000 -1.53661
|
||
|
55 5PZ -2.28843 0.00000 0.00000 -0.31348 0.00000
|
||
|
56 4 H 1S 0.00000 0.01124 -0.07082 0.00000 0.24445
|
||
|
57 2S 0.00000 -1.11090 -3.89149 0.00000 6.32767
|
||
|
58 3S 0.00000 -0.00854 -1.00778 0.00000 0.20009
|
||
|
59 4PX 0.00000 0.01044 0.00973 0.00000 -0.01910
|
||
|
60 4PY 0.00000 0.01286 0.00318 0.00000 -0.01571
|
||
|
61 4PZ -0.02570 0.00000 0.00000 0.01950 0.00000
|
||
|
62 5PX 0.00000 -0.02624 1.56249 0.00000 -2.94089
|
||
|
63 5PY 0.00000 -1.29585 0.30317 0.00000 2.28392
|
||
|
64 5PZ 0.45071 0.00000 0.00000 -0.98030 0.00000
|
||
|
65 5 H 1S -0.12936 -0.05630 0.05888 0.10115 -0.03395
|
||
|
66 2S 6.81872 -0.48011 -7.30430 12.70799 -7.56724
|
||
|
67 3S -1.42956 -0.37112 0.83259 0.99937 -0.21138
|
||
|
68 4PX -0.01737 -0.00958 -0.02699 0.00242 -0.01333
|
||
|
69 4PY -0.03192 0.02211 0.01328 -0.00350 -0.01668
|
||
|
70 4PZ 0.00670 -0.00422 0.01861 0.02262 0.00497
|
||
|
71 5PX -0.33126 0.19039 2.40675 -2.35645 1.85357
|
||
|
72 5PY -0.05272 -1.00720 1.74561 -1.79885 1.44344
|
||
|
73 5PZ -2.57640 0.67904 1.42913 -4.88494 1.94003
|
||
|
74 6 H 1S 0.12936 -0.05630 0.05888 -0.10115 -0.03395
|
||
|
75 2S -6.81872 -0.48011 -7.30430 -12.70799 -7.56724
|
||
|
76 3S 1.42956 -0.37112 0.83259 -0.99937 -0.21138
|
||
|
77 4PX 0.01737 -0.00958 -0.02699 -0.00242 -0.01333
|
||
|
78 4PY 0.03192 0.02211 0.01328 0.00350 -0.01668
|
||
|
79 4PZ 0.00670 0.00422 -0.01861 0.02262 -0.00497
|
||
|
80 5PX 0.33126 0.19039 2.40675 2.35645 1.85357
|
||
|
81 5PY 0.05272 -1.00720 1.74561 1.79885 1.44344
|
||
|
82 5PZ -2.57640 -0.67904 -1.42913 -4.88494 -1.94003
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.73033 0.74477 0.75632 0.91035 0.96380
|
||
|
1 1 C 1S -0.03671 0.00000 -0.02624 0.02709 0.00000
|
||
|
2 2S 0.13498 0.00000 0.07047 0.13188 0.00000
|
||
|
3 3S -2.75304 0.00000 -0.74365 -2.54948 0.00000
|
||
|
4 4S -1.56955 0.00000 0.29181 -1.14637 0.00000
|
||
|
5 5PX -0.01131 0.00000 -0.02341 -0.37333 0.00000
|
||
|
6 5PY -0.28043 0.00000 -0.14923 -0.38382 0.00000
|
||
|
7 5PZ 0.00000 0.04144 0.00000 0.00000 -0.62956
|
||
|
8 6PX 0.86155 0.00000 -0.83818 1.39597 0.00000
|
||
|
9 6PY -2.33977 0.00000 -1.57509 5.14650 0.00000
|
||
|
10 6PZ 0.00000 -2.20670 0.00000 0.00000 3.39737
|
||
|
11 7PX -0.65378 0.00000 0.68052 0.20022 0.00000
|
||
|
12 7PY -0.56723 0.00000 -0.60646 1.06429 0.00000
|
||
|
13 7PZ 0.00000 0.66075 0.00000 0.00000 1.67115
|
||
|
14 8D 0 0.02423 0.00000 0.03341 0.17489 0.00000
|
||
|
15 8D+1 0.00000 -0.00593 0.00000 0.00000 0.22294
|
||
|
16 8D-1 0.00000 -0.01594 0.00000 0.00000 0.20382
|
||
|
17 8D+2 0.06262 0.00000 0.00995 0.07550 0.00000
|
||
|
18 8D-2 -0.00490 0.00000 0.03483 0.03743 0.00000
|
||
|
19 9D 0 -0.37866 0.00000 -2.20437 -0.21749 0.00000
|
||
|
20 9D+1 0.00000 -2.66063 0.00000 0.00000 -1.15157
|
||
|
21 9D-1 0.00000 2.78369 0.00000 0.00000 -0.43628
|
||
|
22 9D+2 -3.04147 0.00000 -0.59828 0.80401 0.00000
|
||
|
23 9D-2 -1.69471 0.00000 2.70424 0.62968 0.00000
|
||
|
24 2 O 1S 0.03154 0.00000 0.04708 -0.04302 0.00000
|
||
|
25 2S 0.00292 0.00000 -0.05497 -0.05446 0.00000
|
||
|
26 3S -1.09712 0.00000 -1.07959 1.36964 0.00000
|
||
|
27 4S -0.28434 0.00000 -1.85527 1.88770 0.00000
|
||
|
28 5PX 0.04937 0.00000 0.04574 0.14730 0.00000
|
||
|
29 5PY -0.26388 0.00000 -0.08828 0.00332 0.00000
|
||
|
30 5PZ 0.00000 0.18447 0.00000 0.00000 -0.05155
|
||
|
31 6PX 0.00226 0.00000 0.86785 -0.37082 0.00000
|
||
|
32 6PY -1.18329 0.00000 -0.69438 1.41205 0.00000
|
||
|
33 6PZ 0.00000 0.94052 0.00000 0.00000 -0.43722
|
||
|
34 7PX 0.71149 0.00000 0.42085 -0.76078 0.00000
|
||
|
35 7PY -0.87297 0.00000 -1.29879 1.06620 0.00000
|
||
|
36 7PZ 0.00000 0.02379 0.00000 0.00000 -1.39929
|
||
|
37 8D 0 0.00884 0.00000 -0.01722 0.00306 0.00000
|
||
|
38 8D+1 0.00000 -0.00669 0.00000 0.00000 0.00232
|
||
|
39 8D-1 0.00000 -0.03383 0.00000 0.00000 0.01428
|
||
|
40 8D+2 -0.01111 0.00000 0.02374 -0.01782 0.00000
|
||
|
41 8D-2 0.01884 0.00000 -0.04138 0.01205 0.00000
|
||
|
42 9D 0 -0.03527 0.00000 -0.10722 -0.29091 0.00000
|
||
|
43 9D+1 0.00000 0.03541 0.00000 0.00000 -0.23134
|
||
|
44 9D-1 0.00000 0.23982 0.00000 0.00000 -0.50688
|
||
|
45 9D+2 -0.09540 0.00000 0.08703 -0.71644 0.00000
|
||
|
46 9D-2 -0.09479 0.00000 0.08257 -0.06312 0.00000
|
||
|
47 3 H 1S -0.02134 0.00000 -0.08173 -0.13745 0.00000
|
||
|
48 2S 4.98669 0.00000 -0.52720 0.49231 0.00000
|
||
|
49 3S -0.46464 0.00000 0.74870 -0.11735 0.00000
|
||
|
50 4PX -0.01175 0.00000 0.00573 0.07670 0.00000
|
||
|
51 4PY -0.01974 0.00000 -0.01566 -0.08151 0.00000
|
||
|
52 4PZ 0.00000 0.01586 0.00000 0.00000 -0.06330
|
||
|
53 5PX 0.92494 0.00000 -0.49337 0.18708 0.00000
|
||
|
54 5PY -2.09471 0.00000 1.62137 -0.48012 0.00000
|
||
|
55 5PZ 0.00000 -2.10792 0.00000 0.00000 -1.23728
|
||
|
56 4 H 1S -0.16996 0.00000 0.25611 -0.12374 0.00000
|
||
|
57 2S -3.56191 0.00000 -0.96310 2.89597 0.00000
|
||
|
58 3S -0.63891 0.00000 -0.67483 0.73535 0.00000
|
||
|
59 4PX -0.03410 0.00000 0.07895 -0.12474 0.00000
|
||
|
60 4PY 0.02463 0.00000 -0.07040 0.02108 0.00000
|
||
|
61 4PZ 0.00000 -0.02278 0.00000 0.00000 0.01973
|
||
|
62 5PX 1.49462 0.00000 0.32159 -0.71448 0.00000
|
||
|
63 5PY -0.83170 0.00000 0.42263 0.79334 0.00000
|
||
|
64 5PZ 0.00000 0.05108 0.00000 0.00000 0.63156
|
||
|
65 5 H 1S -0.03860 -0.02181 0.02056 0.07751 0.36470
|
||
|
66 2S 1.92563 4.26560 2.33767 -1.52205 -2.17666
|
||
|
67 3S 0.77442 -0.74233 -0.06587 -0.16153 -1.00140
|
||
|
68 4PX -0.00177 -0.01450 0.00387 0.01672 0.11161
|
||
|
69 4PY -0.01413 -0.01257 -0.00602 0.02719 0.14355
|
||
|
70 4PZ 0.01002 -0.00964 0.00750 0.08368 0.14718
|
||
|
71 5PX 0.96221 0.46988 -1.32588 -0.37926 0.62643
|
||
|
72 5PY -0.52624 -2.24904 -1.50617 -0.69678 0.23373
|
||
|
73 5PZ -0.51150 -1.51158 0.37528 0.60454 0.06381
|
||
|
74 6 H 1S -0.03860 0.02181 0.02056 0.07751 -0.36470
|
||
|
75 2S 1.92563 -4.26560 2.33767 -1.52205 2.17666
|
||
|
76 3S 0.77442 0.74233 -0.06587 -0.16153 1.00140
|
||
|
77 4PX -0.00177 0.01450 0.00387 0.01672 -0.11161
|
||
|
78 4PY -0.01413 0.01257 -0.00602 0.02719 -0.14355
|
||
|
79 4PZ -0.01002 -0.00964 -0.00750 -0.08368 0.14718
|
||
|
80 5PX 0.96221 -0.46988 -1.32588 -0.37926 -0.62643
|
||
|
81 5PY -0.52624 2.24904 -1.50617 -0.69678 -0.23373
|
||
|
82 5PZ 0.51150 -1.51158 -0.37528 -0.60454 0.06381
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.00078 1.04384 1.11154 1.19365 1.23169
|
||
|
1 1 C 1S 0.00238 0.03714 0.02372 0.00000 -0.00642
|
||
|
2 2S 0.03844 -0.18235 -0.64132 0.00000 0.20810
|
||
|
3 3S -0.53523 0.57904 3.19857 0.00000 -0.18530
|
||
|
4 4S 1.16891 2.75038 4.92396 0.00000 -3.17120
|
||
|
5 5PX 0.24012 0.62569 -0.33513 0.00000 0.17414
|
||
|
6 5PY 0.09883 -0.41349 -0.07390 0.00000 -0.04019
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.62668 0.00000
|
||
|
8 6PX -0.02981 -2.80590 2.36319 0.00000 0.44958
|
||
|
9 6PY 1.24585 3.45151 -1.64266 0.00000 -0.07407
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -5.16944 0.00000
|
||
|
11 7PX 0.14237 -0.90546 0.95800 0.00000 0.07535
|
||
|
12 7PY -0.13986 0.63379 -0.58571 0.00000 0.59022
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.78946 0.00000
|
||
|
14 8D 0 -0.12618 -0.04405 0.13660 0.00000 0.03442
|
||
|
15 8D+1 0.00000 0.00000 0.00000 -0.02480 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.01141 0.00000
|
||
|
17 8D+2 0.08908 0.26829 0.06637 0.00000 -0.03272
|
||
|
18 8D-2 -0.09842 -0.04258 0.06413 0.00000 0.11228
|
||
|
19 9D 0 0.01553 0.90543 -1.09245 0.00000 -0.49414
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.32262 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.81817 0.00000
|
||
|
22 9D+2 0.04338 -0.28338 -0.50526 0.00000 0.43568
|
||
|
23 9D-2 2.97665 0.31774 -0.24845 0.00000 -1.97789
|
||
|
24 2 O 1S 0.01191 -0.02603 0.01518 0.00000 -0.02426
|
||
|
25 2S 0.10511 -0.06509 0.10880 0.00000 0.01068
|
||
|
26 3S -1.13316 1.07385 -1.22395 0.00000 1.01025
|
||
|
27 4S -8.51974 -0.24255 -3.56102 0.00000 6.57368
|
||
|
28 5PX 0.17024 -0.16942 0.05709 0.00000 -0.16232
|
||
|
29 5PY -0.02510 0.00125 0.01040 0.00000 -0.12261
|
||
|
30 5PZ 0.00000 0.00000 0.00000 -0.11729 0.00000
|
||
|
31 6PX -0.10658 0.26878 -0.24234 0.00000 0.18255
|
||
|
32 6PY 0.49374 0.74165 -0.49035 0.00000 -0.04447
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.20408 0.00000
|
||
|
34 7PX -2.03273 0.20656 -0.48368 0.00000 0.46480
|
||
|
35 7PY -1.22846 -0.26218 -0.40284 0.00000 0.60929
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.34715 0.00000
|
||
|
37 8D 0 0.02226 -0.02052 0.00505 0.00000 -0.02540
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00955 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.00087 0.00000
|
||
|
40 8D+2 -0.01767 0.00144 -0.01857 0.00000 0.00696
|
||
|
41 8D-2 0.00612 -0.02427 0.02246 0.00000 0.00188
|
||
|
42 9D 0 0.48548 -0.23471 0.43169 0.00000 0.48299
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -0.80622 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -0.42640 0.00000
|
||
|
45 9D+2 -0.53431 -0.13407 0.23577 0.00000 -0.14251
|
||
|
46 9D-2 0.41057 0.09922 -0.19251 0.00000 -1.15745
|
||
|
47 3 H 1S 0.17547 0.48585 0.55683 0.00000 -0.30373
|
||
|
48 2S 3.28767 -2.82590 0.29149 0.00000 -1.31773
|
||
|
49 3S -0.20870 -0.98361 0.33270 0.00000 0.48736
|
||
|
50 4PX -0.10993 -0.31651 -0.06577 0.00000 0.01361
|
||
|
51 4PY 0.05408 0.08070 -0.05518 0.00000 -0.05020
|
||
|
52 4PZ 0.00000 0.00000 0.00000 -0.02399 0.00000
|
||
|
53 5PX 1.56651 -0.19993 0.33742 0.00000 -0.54783
|
||
|
54 5PY 0.81092 -0.32189 -0.14580 0.00000 -0.60834
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.87140 0.00000
|
||
|
56 4 H 1S -0.48874 0.21002 -0.21662 0.00000 0.11780
|
||
|
57 2S 9.51561 1.29412 0.19940 0.00000 -5.32544
|
||
|
58 3S 0.28853 0.33784 -0.47934 0.00000 0.11673
|
||
|
59 4PX -0.26694 0.10433 -0.08731 0.00000 0.09415
|
||
|
60 4PY 0.02141 -0.13351 0.06852 0.00000 -0.09761
|
||
|
61 4PZ 0.00000 0.00000 0.00000 -0.06113 0.00000
|
||
|
62 5PX -1.49132 -0.33339 -0.15951 0.00000 1.39410
|
||
|
63 5PY 2.16258 1.05344 -0.63599 0.00000 -0.73785
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.23431 0.00000
|
||
|
65 5 H 1S -0.20393 0.27403 0.64335 0.24667 -0.07952
|
||
|
66 2S -1.02107 -1.27450 -2.09438 5.44961 0.99879
|
||
|
67 3S -0.03618 -0.16017 -0.65478 0.57259 0.01644
|
||
|
68 4PX -0.00717 0.05529 0.10334 -0.04566 0.01239
|
||
|
69 4PY -0.04379 -0.03478 0.04060 -0.03569 0.00663
|
||
|
70 4PZ -0.09779 0.01449 0.19080 -0.11557 -0.05303
|
||
|
71 5PX 0.14925 0.87493 -0.47396 -1.17334 -0.18027
|
||
|
72 5PY -0.67044 -0.48649 0.16333 -0.76215 0.48010
|
||
|
73 5PZ 0.95969 -0.17796 0.50562 -1.12928 -0.05581
|
||
|
74 6 H 1S -0.20393 0.27403 0.64335 -0.24667 -0.07952
|
||
|
75 2S -1.02107 -1.27450 -2.09438 -5.44961 0.99879
|
||
|
76 3S -0.03618 -0.16017 -0.65478 -0.57259 0.01644
|
||
|
77 4PX -0.00717 0.05529 0.10334 0.04566 0.01239
|
||
|
78 4PY -0.04379 -0.03478 0.04060 0.03569 0.00663
|
||
|
79 4PZ 0.09779 -0.01449 -0.19080 -0.11557 0.05303
|
||
|
80 5PX 0.14925 0.87493 -0.47396 1.17334 -0.18027
|
||
|
81 5PY -0.67044 -0.48649 0.16333 0.76215 0.48010
|
||
|
82 5PZ -0.95969 0.17796 -0.50562 -1.12928 0.05581
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.23181 1.37170 1.42867 1.52410 1.61340
|
||
|
1 1 C 1S 0.00000 -0.00284 0.00000 0.01061 0.02286
|
||
|
2 2S 0.00000 0.09948 0.00000 -0.15904 0.15037
|
||
|
3 3S 0.00000 0.33986 0.00000 -3.41765 -1.05538
|
||
|
4 4S 0.00000 0.31801 0.00000 -1.94187 -1.14844
|
||
|
5 5PX 0.00000 -0.52303 0.00000 -0.10124 0.10552
|
||
|
6 5PY 0.00000 -0.28296 0.00000 0.74180 0.17477
|
||
|
7 5PZ 0.31506 0.00000 0.33777 0.00000 0.00000
|
||
|
8 6PX 0.00000 6.99362 0.00000 2.94530 0.36535
|
||
|
9 6PY 0.00000 2.10910 0.00000 -4.53011 1.85534
|
||
|
10 6PZ -1.27915 0.00000 -5.74274 0.00000 0.00000
|
||
|
11 7PX 0.00000 1.56874 0.00000 0.11956 0.24893
|
||
|
12 7PY 0.00000 0.16593 0.00000 -0.71441 0.25314
|
||
|
13 7PZ -0.33107 0.00000 -1.41903 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.26124 0.00000 -0.26113 -0.29145
|
||
|
15 8D+1 0.00601 0.00000 0.43031 0.00000 0.00000
|
||
|
16 8D-1 0.08080 0.00000 0.22380 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.21333 0.00000 0.03278 0.44477
|
||
|
18 8D-2 0.00000 -0.08506 0.00000 0.00783 0.00425
|
||
|
19 9D 0 0.00000 1.72126 0.00000 0.60523 2.04604
|
||
|
20 9D+1 -0.70145 0.00000 -2.26001 0.00000 0.00000
|
||
|
21 9D-1 -0.82118 0.00000 -1.06459 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.76240 0.00000 -1.76545 -0.39752
|
||
|
23 9D-2 0.00000 1.32746 0.00000 -0.53775 -0.54664
|
||
|
24 2 O 1S 0.00000 -0.01548 0.00000 0.00263 -0.03104
|
||
|
25 2S 0.00000 -0.09713 0.00000 0.11955 0.34129
|
||
|
26 3S 0.00000 1.15114 0.00000 -0.99622 -0.51073
|
||
|
27 4S 0.00000 0.86672 0.00000 1.60717 -0.16224
|
||
|
28 5PX 0.00000 -0.36838 0.00000 -0.06680 0.15654
|
||
|
29 5PY 0.00000 -0.17663 0.00000 0.51577 -0.35728
|
||
|
30 5PZ -0.20691 0.00000 0.41042 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.58689 0.00000 0.23945 -0.93407
|
||
|
32 6PY 0.00000 0.38792 0.00000 -1.56240 1.66289
|
||
|
33 6PZ 0.21049 0.00000 -0.48157 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.18888 0.00000 0.90037 -1.02784
|
||
|
35 7PY 0.00000 -0.58333 0.00000 -0.33303 0.70838
|
||
|
36 7PZ 0.11415 0.00000 0.33728 0.00000 0.00000
|
||
|
37 8D 0 0.00000 -0.02974 0.00000 0.01987 0.03919
|
||
|
38 8D+1 -0.00998 0.00000 0.00182 0.00000 0.00000
|
||
|
39 8D-1 0.00722 0.00000 -0.02314 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00866 0.00000 0.04947 -0.04534
|
||
|
41 8D-2 0.00000 -0.00903 0.00000 0.00097 0.04639
|
||
|
42 9D 0 0.00000 0.19362 0.00000 -0.55138 -0.78026
|
||
|
43 9D+1 0.88668 0.00000 0.30145 0.00000 0.00000
|
||
|
44 9D-1 -0.88696 0.00000 0.52114 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.08843 0.00000 -0.71645 0.35740
|
||
|
46 9D-2 0.00000 0.08013 0.00000 -0.49423 -0.56230
|
||
|
47 3 H 1S 0.00000 0.68259 0.00000 0.68652 0.25343
|
||
|
48 2S 0.00000 10.25043 0.00000 6.39492 0.62220
|
||
|
49 3S 0.00000 1.27952 0.00000 0.32421 0.04467
|
||
|
50 4PX 0.00000 0.06436 0.00000 -0.02383 -0.04491
|
||
|
51 4PY 0.00000 0.05277 0.00000 -0.07450 -0.14743
|
||
|
52 4PZ 0.03662 0.00000 -0.15919 0.00000 0.00000
|
||
|
53 5PX 0.00000 2.65894 0.00000 1.53408 -0.33507
|
||
|
54 5PY 0.00000 -1.11487 0.00000 -0.60530 -0.03273
|
||
|
55 5PZ -0.21349 0.00000 -0.26673 0.00000 0.00000
|
||
|
56 4 H 1S 0.00000 0.20393 0.00000 0.02311 -0.70262
|
||
|
57 2S 0.00000 -0.86193 0.00000 -4.08299 4.28495
|
||
|
58 3S 0.00000 -0.46561 0.00000 -0.58892 0.37410
|
||
|
59 4PX 0.00000 0.23683 0.00000 0.10535 -0.44542
|
||
|
60 4PY 0.00000 -0.04064 0.00000 -0.01177 0.09072
|
||
|
61 4PZ 0.04382 0.00000 0.06791 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.21074 0.00000 1.38165 -1.24366
|
||
|
63 5PY 0.00000 0.20089 0.00000 -0.14822 0.67657
|
||
|
64 5PZ -0.90018 0.00000 0.22502 0.00000 0.00000
|
||
|
65 5 H 1S 0.05349 -0.54940 0.81012 0.13929 -0.14334
|
||
|
66 2S 2.68056 -5.62911 6.87622 0.36151 -1.10835
|
||
|
67 3S 0.23845 -0.56778 0.93985 0.44111 0.00376
|
||
|
68 4PX -0.05112 0.11402 0.05418 0.08887 0.04890
|
||
|
69 4PY -0.00577 0.02621 0.06081 -0.07795 -0.01829
|
||
|
70 4PZ -0.05560 -0.03629 -0.04708 -0.04167 -0.07959
|
||
|
71 5PX -0.09178 0.64333 -0.56702 0.24850 0.65855
|
||
|
72 5PY -0.17963 0.41064 -0.75029 0.63043 0.46061
|
||
|
73 5PZ -0.68581 1.35577 -1.33153 -0.42843 -0.34906
|
||
|
74 6 H 1S -0.05349 -0.54940 -0.81012 0.13929 -0.14334
|
||
|
75 2S -2.68056 -5.62911 -6.87622 0.36151 -1.10835
|
||
|
76 3S -0.23845 -0.56778 -0.93985 0.44111 0.00376
|
||
|
77 4PX 0.05112 0.11402 -0.05418 0.08887 0.04890
|
||
|
78 4PY 0.00577 0.02621 -0.06081 -0.07795 -0.01829
|
||
|
79 4PZ -0.05560 0.03629 -0.04708 0.04167 0.07959
|
||
|
80 5PX 0.09178 0.64333 0.56702 0.24850 0.65855
|
||
|
81 5PY 0.17963 0.41064 0.75029 0.63043 0.46061
|
||
|
82 5PZ -0.68581 -1.35577 -1.33153 0.42843 0.34906
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.71538 1.76565 1.77701 1.79294 1.88014
|
||
|
1 1 C 1S 0.00000 -0.06179 0.00000 -0.04920 0.00000
|
||
|
2 2S 0.00000 -0.61173 0.00000 -0.37544 0.00000
|
||
|
3 3S 0.00000 6.17335 0.00000 3.74361 0.00000
|
||
|
4 4S 0.00000 3.77721 0.00000 1.49264 0.00000
|
||
|
5 5PX 0.00000 0.04910 0.00000 0.01442 0.00000
|
||
|
6 5PY 0.00000 -0.43462 0.00000 -0.30946 0.00000
|
||
|
7 5PZ 0.06424 0.00000 -0.03507 0.00000 -0.01248
|
||
|
8 6PX 0.00000 1.74440 0.00000 -1.48815 0.00000
|
||
|
9 6PY 0.00000 0.19771 0.00000 -0.72021 0.00000
|
||
|
10 6PZ -0.96666 0.00000 -1.23382 0.00000 0.13084
|
||
|
11 7PX 0.00000 -0.14715 0.00000 -0.37266 0.00000
|
||
|
12 7PY 0.00000 -0.30820 0.00000 0.07302 0.00000
|
||
|
13 7PZ -0.44137 0.00000 -0.03421 0.00000 0.06687
|
||
|
14 8D 0 0.00000 -0.25263 0.00000 -0.44327 0.00000
|
||
|
15 8D+1 -0.54073 0.00000 0.26738 0.00000 0.00778
|
||
|
16 8D-1 0.70510 0.00000 0.01519 0.00000 -0.00576
|
||
|
17 8D+2 0.00000 -0.22496 0.00000 -0.06340 0.00000
|
||
|
18 8D-2 0.00000 -0.37438 0.00000 0.74860 0.00000
|
||
|
19 9D 0 0.00000 0.89092 0.00000 0.88488 0.00000
|
||
|
20 9D+1 1.89700 0.00000 -1.03660 0.00000 -0.05346
|
||
|
21 9D-1 -1.52079 0.00000 1.68619 0.00000 -0.01581
|
||
|
22 9D+2 0.00000 -0.20130 0.00000 -0.33407 0.00000
|
||
|
23 9D-2 0.00000 0.03980 0.00000 -2.74948 0.00000
|
||
|
24 2 O 1S 0.00000 0.04506 0.00000 0.03142 0.00000
|
||
|
25 2S 0.00000 -0.26616 0.00000 -0.26053 0.00000
|
||
|
26 3S 0.00000 -0.38955 0.00000 0.24669 0.00000
|
||
|
27 4S 0.00000 -3.71141 0.00000 0.04948 0.00000
|
||
|
28 5PX 0.00000 0.43337 0.00000 0.32084 0.00000
|
||
|
29 5PY 0.00000 0.24245 0.00000 0.12931 0.00000
|
||
|
30 5PZ 0.09309 0.00000 -0.84255 0.00000 0.02696
|
||
|
31 6PX 0.00000 -1.33829 0.00000 -1.01385 0.00000
|
||
|
32 6PY 0.00000 -1.13791 0.00000 -1.01253 0.00000
|
||
|
33 6PZ -0.30267 0.00000 1.99523 0.00000 -0.05112
|
||
|
34 7PX 0.00000 0.28826 0.00000 0.06756 0.00000
|
||
|
35 7PY 0.00000 -1.34624 0.00000 0.16565 0.00000
|
||
|
36 7PZ 0.11875 0.00000 0.04327 0.00000 -0.06163
|
||
|
37 8D 0 0.00000 -0.00847 0.00000 -0.01854 0.00000
|
||
|
38 8D+1 0.00432 0.00000 0.00570 0.00000 -0.00253
|
||
|
39 8D-1 -0.02801 0.00000 0.02247 0.00000 0.00100
|
||
|
40 8D+2 0.00000 -0.02945 0.00000 0.00757 0.00000
|
||
|
41 8D-2 0.00000 -0.00185 0.00000 -0.04319 0.00000
|
||
|
42 9D 0 0.00000 0.19734 0.00000 0.31450 0.00000
|
||
|
43 9D+1 -0.17281 0.00000 0.10631 0.00000 0.01482
|
||
|
44 9D-1 0.29763 0.00000 0.74677 0.00000 -0.01685
|
||
|
45 9D+2 0.00000 0.44042 0.00000 0.19469 0.00000
|
||
|
46 9D-2 0.00000 -0.48587 0.00000 0.21768 0.00000
|
||
|
47 3 H 1S 0.00000 0.15978 0.00000 -0.27213 0.00000
|
||
|
48 2S 0.00000 0.33078 0.00000 -3.31342 0.00000
|
||
|
49 3S 0.00000 -0.66437 0.00000 -0.44681 0.00000
|
||
|
50 4PX 0.00000 0.10625 0.00000 -0.10004 0.00000
|
||
|
51 4PY 0.00000 0.44979 0.00000 -0.19640 0.00000
|
||
|
52 4PZ 0.24578 0.00000 -0.18106 0.00000 0.66453
|
||
|
53 5PX 0.00000 -0.35599 0.00000 -1.17432 0.00000
|
||
|
54 5PY 0.00000 -0.53057 0.00000 -0.86865 0.00000
|
||
|
55 5PZ 1.34308 0.00000 -0.33899 0.00000 -0.61351
|
||
|
56 4 H 1S 0.00000 0.20229 0.00000 0.50487 0.00000
|
||
|
57 2S 0.00000 1.05759 0.00000 -2.28602 0.00000
|
||
|
58 3S 0.00000 -0.41790 0.00000 0.11230 0.00000
|
||
|
59 4PX 0.00000 -0.26219 0.00000 0.04369 0.00000
|
||
|
60 4PY 0.00000 -0.22167 0.00000 0.14779 0.00000
|
||
|
61 4PZ 0.08639 0.00000 0.06247 0.00000 -0.04917
|
||
|
62 5PX 0.00000 -0.11264 0.00000 0.66188 0.00000
|
||
|
63 5PY 0.00000 0.79068 0.00000 -1.08774 0.00000
|
||
|
64 5PZ -0.23216 0.00000 -0.17954 0.00000 0.08078
|
||
|
65 5 H 1S 0.03531 -0.31405 0.09376 -0.04874 0.00729
|
||
|
66 2S -0.30320 -2.64322 0.16797 0.38877 -0.10514
|
||
|
67 3S 0.41062 -0.05139 0.00119 -0.08123 -0.06202
|
||
|
68 4PX -0.19227 0.08071 0.04098 0.16242 0.57999
|
||
|
69 4PY 0.36214 -0.03159 0.24124 0.23236 0.03235
|
||
|
70 4PZ -0.06238 0.05635 -0.12918 -0.15339 -0.33220
|
||
|
71 5PX -0.62162 0.26356 0.44382 0.62245 -0.46245
|
||
|
72 5PY 0.52508 0.48940 -1.01497 0.41023 -0.00086
|
||
|
73 5PZ 0.30779 0.40603 0.31164 -0.69431 0.31183
|
||
|
74 6 H 1S -0.03531 -0.31405 -0.09376 -0.04874 -0.00729
|
||
|
75 2S 0.30320 -2.64322 -0.16797 0.38877 0.10514
|
||
|
76 3S -0.41062 -0.05139 -0.00119 -0.08123 0.06202
|
||
|
77 4PX 0.19227 0.08071 -0.04098 0.16242 -0.57999
|
||
|
78 4PY -0.36214 -0.03159 -0.24124 0.23236 -0.03235
|
||
|
79 4PZ -0.06238 -0.05635 -0.12918 0.15339 -0.33220
|
||
|
80 5PX 0.62162 0.26356 -0.44382 0.62245 0.46245
|
||
|
81 5PY -0.52508 0.48940 1.01497 0.41023 0.00086
|
||
|
82 5PZ 0.30779 -0.40603 0.31164 0.69431 0.31183
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.89793 2.08513 2.10471 2.11231 2.18121
|
||
|
1 1 C 1S -0.18753 -0.18268 0.00000 -0.00889 0.00000
|
||
|
2 2S -1.99950 -2.12646 0.00000 -0.17532 0.00000
|
||
|
3 3S 12.19800 12.06538 0.00000 2.61398 0.00000
|
||
|
4 4S 3.05604 2.64295 0.00000 0.48243 0.00000
|
||
|
5 5PX 0.05118 -0.04814 0.00000 0.05354 0.00000
|
||
|
6 5PY 0.01509 0.05954 0.00000 -0.21862 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.36769 0.00000 -0.00601
|
||
|
8 6PX -0.35618 -0.10003 0.00000 2.31095 0.00000
|
||
|
9 6PY -1.47856 4.69240 0.00000 1.28669 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -2.14199 0.00000 -5.79779
|
||
|
11 7PX -0.12893 0.01876 0.00000 -0.30921 0.00000
|
||
|
12 7PY 0.26700 0.58909 0.00000 -0.01290 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.68717 0.00000 -0.23750
|
||
|
14 8D 0 -0.28944 0.49847 0.00000 -0.08484 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.39460 0.00000 0.16943
|
||
|
16 8D-1 0.00000 0.00000 -0.30170 0.00000 0.41194
|
||
|
17 8D+2 -0.37373 0.53256 0.00000 0.27169 0.00000
|
||
|
18 8D-2 -0.18456 0.19102 0.00000 -0.24149 0.00000
|
||
|
19 9D 0 -0.05346 0.19388 0.00000 0.77881 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.38806 0.00000 -1.11803
|
||
|
21 9D-1 0.00000 0.00000 -0.27205 0.00000 0.04740
|
||
|
22 9D+2 -0.00125 0.52761 0.00000 -0.26942 0.00000
|
||
|
23 9D-2 -0.01545 0.53197 0.00000 -0.20785 0.00000
|
||
|
24 2 O 1S 0.02562 -0.03239 0.00000 -0.01403 0.00000
|
||
|
25 2S -0.01328 0.10322 0.00000 -0.14835 0.00000
|
||
|
26 3S -0.95812 0.52891 0.00000 0.91518 0.00000
|
||
|
27 4S 1.48698 0.85630 0.00000 0.61179 0.00000
|
||
|
28 5PX -0.33154 0.01712 0.00000 0.04651 0.00000
|
||
|
29 5PY -0.18190 0.12838 0.00000 0.33173 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.01514 0.00000 -0.31756
|
||
|
31 6PX 1.16223 -0.12995 0.00000 -0.28742 0.00000
|
||
|
32 6PY -1.45128 0.80658 0.00000 -0.30968 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.55705 0.00000 1.15469
|
||
|
34 7PX 0.20336 -0.21284 0.00000 0.26399 0.00000
|
||
|
35 7PY 0.26691 0.77205 0.00000 -0.14086 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.36272 0.00000 0.22670
|
||
|
37 8D 0 0.01118 0.02147 0.00000 0.02060 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.04520 0.00000 0.00745
|
||
|
39 8D-1 0.00000 0.00000 0.00321 0.00000 -0.04639
|
||
|
40 8D+2 -0.02872 0.07683 0.00000 -0.00563 0.00000
|
||
|
41 8D-2 0.03875 -0.03154 0.00000 0.03746 0.00000
|
||
|
42 9D 0 -0.31906 -0.09328 0.00000 0.19174 0.00000
|
||
|
43 9D+1 0.00000 0.00000 -0.63812 0.00000 -0.09633
|
||
|
44 9D-1 0.00000 0.00000 -0.01089 0.00000 0.82433
|
||
|
45 9D+2 0.15794 -0.39831 0.00000 0.39967 0.00000
|
||
|
46 9D-2 -0.47347 0.16284 0.00000 -0.07661 0.00000
|
||
|
47 3 H 1S -0.36132 -0.61263 0.00000 0.08005 0.00000
|
||
|
48 2S -4.20390 -4.30829 0.00000 2.57733 0.00000
|
||
|
49 3S -0.49329 -0.29406 0.00000 -0.58516 0.00000
|
||
|
50 4PX -0.16846 -0.02552 0.00000 -0.13797 0.00000
|
||
|
51 4PY 0.02279 0.01264 0.00000 -0.80508 0.00000
|
||
|
52 4PZ 0.00000 0.00000 -0.17016 0.00000 0.71276
|
||
|
53 5PX -1.21382 -1.36075 0.00000 0.69827 0.00000
|
||
|
54 5PY 1.09723 0.37541 0.00000 -0.20413 0.00000
|
||
|
55 5PZ 0.00000 0.00000 0.35577 0.00000 -0.43998
|
||
|
56 4 H 1S -0.71214 0.23566 0.00000 0.01954 0.00000
|
||
|
57 2S -2.87514 1.57072 0.00000 -0.98412 0.00000
|
||
|
58 3S 0.03244 0.46017 0.00000 -0.14492 0.00000
|
||
|
59 4PX 0.05726 0.04247 0.00000 -0.13046 0.00000
|
||
|
60 4PY 0.20945 0.14848 0.00000 -0.46576 0.00000
|
||
|
61 4PZ 0.00000 0.00000 1.17287 0.00000 0.23210
|
||
|
62 5PX 0.93369 -0.50680 0.00000 0.36244 0.00000
|
||
|
63 5PY -0.63677 0.46672 0.00000 0.01880 0.00000
|
||
|
64 5PZ 0.00000 0.00000 -0.34680 0.00000 -0.16096
|
||
|
65 5 H 1S -0.22758 -0.79381 0.20895 -0.35777 0.59411
|
||
|
66 2S -3.13764 -5.00136 2.50960 -2.55830 6.25540
|
||
|
67 3S -0.37543 -0.56828 0.68579 0.24781 -0.09407
|
||
|
68 4PX -0.13417 0.13668 0.19696 -0.41643 -0.13663
|
||
|
69 4PY 0.36074 -0.34812 0.10683 0.10073 -0.49249
|
||
|
70 4PZ 0.08403 0.00882 0.10581 0.13168 0.39753
|
||
|
71 5PX 0.54522 0.66924 -0.72723 0.79746 -0.68105
|
||
|
72 5PY 0.65601 0.56207 -0.42490 0.26538 -0.82225
|
||
|
73 5PZ 0.73916 1.57922 -0.78333 0.47424 -1.70441
|
||
|
74 6 H 1S -0.22758 -0.79381 -0.20895 -0.35777 -0.59411
|
||
|
75 2S -3.13764 -5.00136 -2.50960 -2.55830 -6.25540
|
||
|
76 3S -0.37543 -0.56828 -0.68579 0.24781 0.09407
|
||
|
77 4PX -0.13417 0.13668 -0.19696 -0.41643 0.13663
|
||
|
78 4PY 0.36074 -0.34812 -0.10683 0.10073 0.49249
|
||
|
79 4PZ -0.08403 -0.00882 0.10581 -0.13168 0.39753
|
||
|
80 5PX 0.54522 0.66924 0.72723 0.79746 0.68105
|
||
|
81 5PY 0.65601 0.56207 0.42490 0.26538 0.82225
|
||
|
82 5PZ -0.73916 -1.57922 -0.78333 -0.47424 -1.70441
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.23684 2.25702 2.31389 2.40464 2.53095
|
||
|
1 1 C 1S 0.01111 0.00000 0.02553 -0.03592 -0.04196
|
||
|
2 2S 0.05200 0.00000 0.33016 0.07926 -0.52312
|
||
|
3 3S -1.25438 0.00000 -3.45016 3.29699 -1.01964
|
||
|
4 4S 0.26905 0.00000 -0.89061 1.06555 0.53369
|
||
|
5 5PX -0.63582 0.00000 0.26601 0.04497 0.17705
|
||
|
6 5PY 0.05051 0.00000 0.03734 -0.07834 0.71805
|
||
|
7 5PZ 0.00000 0.58966 0.00000 0.00000 0.00000
|
||
|
8 6PX 7.02103 0.00000 3.32834 1.67063 1.57703
|
||
|
9 6PY 0.13524 0.00000 0.14478 0.69020 1.68725
|
||
|
10 6PZ 0.00000 -5.23458 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.55551 0.00000 0.02471 0.16833 0.33660
|
||
|
12 7PY -0.21337 0.00000 0.04732 -0.17745 0.15852
|
||
|
13 7PZ 0.00000 -0.34158 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.34409 0.00000 -0.06286 -0.63522 0.36708
|
||
|
15 8D+1 0.00000 -0.31344 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.53120 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.30052 0.00000 0.56377 -0.80509 0.18555
|
||
|
18 8D-2 0.38713 0.00000 -0.05086 -0.03886 -0.19919
|
||
|
19 9D 0 1.19235 0.00000 0.29056 0.66299 0.19661
|
||
|
20 9D+1 0.00000 -1.12908 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.71975 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.73593 0.00000 -0.74024 0.53021 0.16571
|
||
|
23 9D-2 0.61464 0.00000 -0.04148 0.25641 -0.19905
|
||
|
24 2 O 1S 0.01426 0.00000 -0.00658 0.02679 -0.02056
|
||
|
25 2S 0.12074 0.00000 -0.26120 0.14896 0.37586
|
||
|
26 3S -0.74361 0.00000 0.68649 -0.56007 -0.05324
|
||
|
27 4S -1.05389 0.00000 0.25170 -0.31025 -0.44286
|
||
|
28 5PX 0.05177 0.00000 0.13719 0.13266 0.69100
|
||
|
29 5PY -0.11274 0.00000 0.11961 -0.25352 -0.53390
|
||
|
30 5PZ 0.00000 -0.05150 0.00000 0.00000 0.00000
|
||
|
31 6PX -0.64192 0.00000 -0.94019 -0.51191 -1.63216
|
||
|
32 6PY 0.46774 0.00000 -0.01666 -0.37444 2.24044
|
||
|
33 6PZ 0.00000 0.30172 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.12355 0.00000 -0.00222 -0.09591 -0.23942
|
||
|
35 7PY -0.26483 0.00000 -0.02649 0.33414 0.40831
|
||
|
36 7PZ 0.00000 -0.14913 0.00000 0.00000 0.00000
|
||
|
37 8D 0 -0.01454 0.00000 -0.00336 -0.02844 0.01801
|
||
|
38 8D+1 0.00000 -0.00715 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.08365 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00575 0.00000 0.07104 0.00060 0.03759
|
||
|
41 8D-2 -0.05784 0.00000 -0.02071 -0.00477 0.01415
|
||
|
42 9D 0 -0.15969 0.00000 0.10459 0.27763 -0.13626
|
||
|
43 9D+1 0.00000 0.59412 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 -0.25427 0.00000 0.00000 0.00000
|
||
|
45 9D+2 -0.02718 0.00000 -0.69567 0.16178 -1.02071
|
||
|
46 9D-2 0.10001 0.00000 -0.85459 -0.29233 0.03994
|
||
|
47 3 H 1S 1.28654 0.00000 0.53421 0.15427 0.26984
|
||
|
48 2S 10.21394 0.00000 4.95071 0.75838 1.13418
|
||
|
49 3S 0.44131 0.00000 -0.12586 -0.00037 0.20353
|
||
|
50 4PX -0.52567 0.00000 0.15528 -0.29441 0.04337
|
||
|
51 4PY 0.23144 0.00000 0.27433 -0.44584 -0.15529
|
||
|
52 4PZ 0.00000 0.11294 0.00000 0.00000 0.00000
|
||
|
53 5PX 3.38482 0.00000 1.23588 0.46399 0.31340
|
||
|
54 5PY -1.13341 0.00000 -0.84716 0.30733 -0.37944
|
||
|
55 5PZ 0.00000 -0.13577 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.27022 0.00000 0.49370 0.16557 0.89189
|
||
|
57 2S 1.12268 0.00000 -0.77087 0.85819 2.03733
|
||
|
58 3S -0.24191 0.00000 -0.05928 -0.01724 0.31414
|
||
|
59 4PX -0.25470 0.00000 0.20863 0.17735 0.69836
|
||
|
60 4PY -0.14650 0.00000 1.01054 0.40068 -0.32410
|
||
|
61 4PZ 0.00000 -0.67759 0.00000 0.00000 0.00000
|
||
|
62 5PX -0.47344 0.00000 0.36854 -0.39091 -1.22921
|
||
|
63 5PY 0.30460 0.00000 -0.38525 0.08967 0.32345
|
||
|
64 5PZ 0.00000 -0.02007 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.48070 0.85784 -0.15946 -0.19629 -0.17718
|
||
|
66 2S -4.59081 6.31537 -0.59624 -2.61628 -1.38931
|
||
|
67 3S -0.12312 0.25535 0.21172 -0.10039 -0.28821
|
||
|
68 4PX -0.28423 0.10615 -0.50638 0.00263 0.08916
|
||
|
69 4PY -0.01564 0.30340 0.16755 -0.58288 0.28995
|
||
|
70 4PZ -0.17056 0.36975 0.20799 0.43172 0.11774
|
||
|
71 5PX 0.79115 -0.83088 0.29524 0.23080 0.02818
|
||
|
72 5PY 0.75213 -0.93259 -0.24275 0.72216 0.09812
|
||
|
73 5PZ 1.18150 -1.85717 0.10459 0.38657 0.29882
|
||
|
74 6 H 1S -0.48070 -0.85784 -0.15946 -0.19629 -0.17718
|
||
|
75 2S -4.59081 -6.31537 -0.59624 -2.61628 -1.38931
|
||
|
76 3S -0.12312 -0.25535 0.21172 -0.10039 -0.28821
|
||
|
77 4PX -0.28423 -0.10615 -0.50638 0.00263 0.08916
|
||
|
78 4PY -0.01564 -0.30340 0.16755 -0.58288 0.28995
|
||
|
79 4PZ 0.17056 0.36975 -0.20799 -0.43172 -0.11774
|
||
|
80 5PX 0.79115 0.83088 0.29524 0.23080 0.02818
|
||
|
81 5PY 0.75213 0.93259 -0.24275 0.72216 0.09812
|
||
|
82 5PZ -1.18150 -1.85717 -0.10459 -0.38657 -0.29882
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.61872 2.69799 2.77224 2.88790 2.89467
|
||
|
1 1 C 1S 0.00000 -0.01821 -0.03631 0.00309 0.00000
|
||
|
2 2S 0.00000 0.47795 0.57414 -0.73942 0.00000
|
||
|
3 3S 0.00000 -0.91193 0.24193 -1.65358 0.00000
|
||
|
4 4S 0.00000 0.28739 1.43263 -0.72652 0.00000
|
||
|
5 5PX 0.00000 0.21557 0.00828 0.90441 0.00000
|
||
|
6 5PY 0.00000 0.45190 0.80552 0.02008 0.00000
|
||
|
7 5PZ 0.09359 0.00000 0.00000 0.00000 1.15053
|
||
|
8 6PX 0.00000 1.17062 -1.83975 0.36759 0.00000
|
||
|
9 6PY 0.00000 2.21159 2.31327 -0.32247 0.00000
|
||
|
10 6PZ -0.80143 0.00000 0.00000 0.00000 3.16959
|
||
|
11 7PX 0.00000 0.26720 -0.30680 0.26798 0.00000
|
||
|
12 7PY 0.00000 0.29689 0.21002 -0.09894 0.00000
|
||
|
13 7PZ -0.27934 0.00000 0.00000 0.00000 0.79585
|
||
|
14 8D 0 0.00000 0.75114 0.03217 0.44015 0.00000
|
||
|
15 8D+1 -0.84175 0.00000 0.00000 0.00000 1.27717
|
||
|
16 8D-1 0.85614 0.00000 0.00000 0.00000 1.07568
|
||
|
17 8D+2 0.00000 -0.04226 0.72944 -0.76785 0.00000
|
||
|
18 8D-2 0.00000 -0.63195 0.79021 0.86478 0.00000
|
||
|
19 9D 0 0.00000 0.49998 -0.54040 -0.75365 0.00000
|
||
|
20 9D+1 -0.64303 0.00000 0.00000 0.00000 -0.24708
|
||
|
21 9D-1 0.67311 0.00000 0.00000 0.00000 0.36604
|
||
|
22 9D+2 0.00000 0.17703 0.49141 0.55087 0.00000
|
||
|
23 9D-2 0.00000 -0.33527 0.76217 0.42722 0.00000
|
||
|
24 2 O 1S 0.00000 0.00715 -0.01971 0.03968 0.00000
|
||
|
25 2S 0.00000 -0.61927 -0.49365 0.12720 0.00000
|
||
|
26 3S 0.00000 0.85371 1.22314 -1.57876 0.00000
|
||
|
27 4S 0.00000 -0.37556 -0.76979 -0.77151 0.00000
|
||
|
28 5PX 0.00000 -0.16720 -0.17840 -0.27374 0.00000
|
||
|
29 5PY 0.00000 0.02170 -0.06773 -0.21856 0.00000
|
||
|
30 5PZ -0.15763 0.00000 0.00000 0.00000 0.03708
|
||
|
31 6PX 0.00000 -1.66152 0.66702 -0.57742 0.00000
|
||
|
32 6PY 0.00000 1.22384 1.57487 1.14713 0.00000
|
||
|
33 6PZ 1.01645 0.00000 0.00000 0.00000 -0.06179
|
||
|
34 7PX 0.00000 -0.74047 -0.00327 -0.37572 0.00000
|
||
|
35 7PY 0.00000 0.32808 -0.03277 0.32687 0.00000
|
||
|
36 7PZ 0.18871 0.00000 0.00000 0.00000 -0.39719
|
||
|
37 8D 0 0.00000 -0.02591 0.02782 -0.04152 0.00000
|
||
|
38 8D+1 -0.01805 0.00000 0.00000 0.00000 0.03589
|
||
|
39 8D-1 -0.06455 0.00000 0.00000 0.00000 -0.08169
|
||
|
40 8D+2 0.00000 0.14176 0.01220 0.03917 0.00000
|
||
|
41 8D-2 0.00000 0.01819 -0.08394 -0.11377 0.00000
|
||
|
42 9D 0 0.00000 0.04551 -0.05202 0.26017 0.00000
|
||
|
43 9D+1 0.42566 0.00000 0.00000 0.00000 -0.15852
|
||
|
44 9D-1 0.61547 0.00000 0.00000 0.00000 0.19804
|
||
|
45 9D+2 0.00000 -0.68160 -0.32261 -0.54429 0.00000
|
||
|
46 9D-2 0.00000 -0.45941 1.12544 0.99182 0.00000
|
||
|
47 3 H 1S 0.00000 0.21074 -0.77160 1.33142 0.00000
|
||
|
48 2S 0.00000 0.06427 -2.10817 0.11051 0.00000
|
||
|
49 3S 0.00000 0.01193 -0.38641 0.24470 0.00000
|
||
|
50 4PX 0.00000 -0.36250 -0.37288 1.45283 0.00000
|
||
|
51 4PY 0.00000 -0.50566 0.59631 -0.26202 0.00000
|
||
|
52 4PZ -0.84954 0.00000 0.00000 0.00000 0.04785
|
||
|
53 5PX 0.00000 -0.01179 -0.15740 -0.04960 0.00000
|
||
|
54 5PY 0.00000 -0.25372 0.01837 0.29555 0.00000
|
||
|
55 5PZ -0.02238 0.00000 0.00000 0.00000 -0.65073
|
||
|
56 4 H 1S 0.00000 1.05483 0.20646 1.24622 0.00000
|
||
|
57 2S 0.00000 1.83732 1.67586 1.93322 0.00000
|
||
|
58 3S 0.00000 0.21613 0.09672 0.09886 0.00000
|
||
|
59 4PX 0.00000 -0.65223 -0.32975 -0.72175 0.00000
|
||
|
60 4PY 0.00000 0.58084 -0.59743 -0.20403 0.00000
|
||
|
61 4PZ -0.34130 0.00000 0.00000 0.00000 0.01261
|
||
|
62 5PX 0.00000 -0.24682 -0.49720 -0.63601 0.00000
|
||
|
63 5PY 0.00000 0.10827 0.43107 0.02450 0.00000
|
||
|
64 5PZ 0.06807 0.00000 0.00000 0.00000 0.24950
|
||
|
65 5 H 1S 0.16719 -0.48402 -0.40293 -0.07964 -1.52861
|
||
|
66 2S 0.16380 -0.78790 -0.34358 0.60965 -2.51244
|
||
|
67 3S 0.20029 -0.15204 -0.07334 -0.01587 -0.48863
|
||
|
68 4PX 0.54371 0.55533 0.06781 -0.04146 0.50572
|
||
|
69 4PY -0.52116 0.35628 0.08187 -0.04880 0.40908
|
||
|
70 4PZ 0.04899 0.09593 0.84825 0.20032 0.96621
|
||
|
71 5PX 0.12016 -0.07458 -0.08609 -0.54898 0.48753
|
||
|
72 5PY -0.13256 -0.17536 -0.44892 0.00487 0.24834
|
||
|
73 5PZ 0.09728 0.05826 0.10998 0.17127 0.30756
|
||
|
74 6 H 1S -0.16719 -0.48402 -0.40293 -0.07964 1.52861
|
||
|
75 2S -0.16380 -0.78790 -0.34358 0.60965 2.51244
|
||
|
76 3S -0.20029 -0.15204 -0.07334 -0.01587 0.48863
|
||
|
77 4PX -0.54371 0.55533 0.06781 -0.04146 -0.50572
|
||
|
78 4PY 0.52116 0.35628 0.08187 -0.04880 -0.40908
|
||
|
79 4PZ 0.04899 -0.09593 -0.84825 -0.20032 0.96621
|
||
|
80 5PX -0.12016 -0.07458 -0.08609 -0.54898 -0.48753
|
||
|
81 5PY 0.13256 -0.17536 -0.44892 0.00487 -0.24834
|
||
|
82 5PZ 0.09728 -0.05826 -0.10998 -0.17127 0.30756
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.04937 3.15243 3.73638 3.75570 3.79098
|
||
|
1 1 C 1S 0.00653 0.08116 0.00000 -0.01432 0.00000
|
||
|
2 2S -0.71625 -0.18573 0.00000 -0.03420 0.00000
|
||
|
3 3S -3.69455 -4.50956 0.00000 -0.08626 0.00000
|
||
|
4 4S -0.61983 -2.35129 0.00000 0.43838 0.00000
|
||
|
5 5PX -0.69603 0.07049 0.00000 -0.09836 0.00000
|
||
|
6 5PY 0.34896 0.40418 0.00000 -0.04815 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.04637 0.00000 0.10608
|
||
|
8 6PX -2.49229 0.64994 0.00000 -1.38180 0.00000
|
||
|
9 6PY 2.35112 3.84538 0.00000 -0.22430 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.49034 0.00000 1.28767
|
||
|
11 7PX -0.43950 -0.17277 0.00000 -0.13340 0.00000
|
||
|
12 7PY 0.26372 0.68154 0.00000 -0.14235 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.27442 0.00000 0.21621
|
||
|
14 8D 0 -0.92290 0.27640 0.00000 -0.14426 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.01197 0.00000 0.06899
|
||
|
16 8D-1 0.00000 0.00000 0.01227 0.00000 0.18531
|
||
|
17 8D+2 0.61198 0.08434 0.00000 -0.04816 0.00000
|
||
|
18 8D-2 -0.66921 0.13659 0.00000 -0.20056 0.00000
|
||
|
19 9D 0 -0.06284 1.06584 0.00000 0.05868 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.54773 0.00000 0.24356
|
||
|
21 9D-1 0.00000 0.00000 -0.02972 0.00000 -0.53574
|
||
|
22 9D+2 0.68709 0.73223 0.00000 -0.00075 0.00000
|
||
|
23 9D-2 0.78739 -0.36073 0.00000 0.50805 0.00000
|
||
|
24 2 O 1S 0.01507 -0.11369 0.00000 0.01951 0.00000
|
||
|
25 2S -0.40366 -2.29500 0.00000 0.25750 0.00000
|
||
|
26 3S -0.00234 7.04020 0.00000 -1.06724 0.00000
|
||
|
27 4S -2.19174 5.85897 0.00000 -1.46475 0.00000
|
||
|
28 5PX -0.11151 0.11894 0.00000 -0.07817 0.00000
|
||
|
29 5PY -0.36347 -0.32201 0.00000 -0.03486 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.03764 0.00000 0.09951
|
||
|
31 6PX -1.57162 1.14819 0.00000 -0.06326 0.00000
|
||
|
32 6PY 2.84226 2.12351 0.00000 0.13147 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.18272 0.00000 -0.47143
|
||
|
34 7PX -0.84922 0.55747 0.00000 -0.10045 0.00000
|
||
|
35 7PY 0.15944 0.82417 0.00000 0.12007 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.35960 0.00000 -0.23321
|
||
|
37 8D 0 -0.15407 0.23982 0.00000 0.76043 0.00000
|
||
|
38 8D+1 0.00000 0.00000 1.19704 0.00000 -0.20595
|
||
|
39 8D-1 0.00000 0.00000 0.19901 0.00000 1.20740
|
||
|
40 8D+2 0.19158 -0.04363 0.00000 -0.19798 0.00000
|
||
|
41 8D-2 -0.07284 0.07525 0.00000 -0.91940 0.00000
|
||
|
42 9D 0 0.33956 -0.85917 0.00000 -0.38839 0.00000
|
||
|
43 9D+1 0.00000 0.00000 -0.81250 0.00000 0.08700
|
||
|
44 9D-1 0.00000 0.00000 -0.14614 0.00000 -0.92527
|
||
|
45 9D+2 -1.52964 0.00139 0.00000 0.05839 0.00000
|
||
|
46 9D-2 0.72502 -0.46771 0.00000 0.77462 0.00000
|
||
|
47 3 H 1S -1.06635 0.56486 0.00000 -0.18187 0.00000
|
||
|
48 2S -1.21690 0.40616 0.00000 -0.98702 0.00000
|
||
|
49 3S -0.39709 -0.00059 0.00000 -0.12265 0.00000
|
||
|
50 4PX -0.50872 0.28014 0.00000 -0.10085 0.00000
|
||
|
51 4PY 0.15866 -0.23916 0.00000 -0.03757 0.00000
|
||
|
52 4PZ 0.00000 0.00000 0.02991 0.00000 -0.02193
|
||
|
53 5PX 0.03386 0.00300 0.00000 -0.19501 0.00000
|
||
|
54 5PY 0.30263 -0.38695 0.00000 0.43343 0.00000
|
||
|
55 5PZ 0.00000 0.00000 0.20394 0.00000 -0.02034
|
||
|
56 4 H 1S 1.89229 -1.38986 0.00000 0.24476 0.00000
|
||
|
57 2S 5.18410 -2.74437 0.00000 1.67715 0.00000
|
||
|
58 3S 0.50593 0.15592 0.00000 0.08086 0.00000
|
||
|
59 4PX -0.64712 0.48996 0.00000 -0.14260 0.00000
|
||
|
60 4PY 0.01231 -0.19907 0.00000 0.08012 0.00000
|
||
|
61 4PZ 0.00000 0.00000 -0.07903 0.00000 0.10377
|
||
|
62 5PX -1.18935 0.74109 0.00000 -0.55652 0.00000
|
||
|
63 5PY 1.03196 -0.12106 0.00000 0.11445 0.00000
|
||
|
64 5PZ 0.00000 0.00000 0.38215 0.00000 -0.17357
|
||
|
65 5 H 1S 0.98239 0.02929 -0.09951 0.15466 -0.25516
|
||
|
66 2S 0.97079 -0.54427 -0.70951 0.45320 -0.55182
|
||
|
67 3S 0.10786 0.11617 -0.18184 0.01694 -0.08427
|
||
|
68 4PX -0.43444 -0.02448 -0.03067 0.01853 0.04217
|
||
|
69 4PY -0.36925 -0.23902 -0.01924 -0.00553 -0.00669
|
||
|
70 4PZ -0.49995 -0.18353 -0.03480 -0.08369 0.05368
|
||
|
71 5PX 0.08848 0.18048 -0.10319 0.00660 0.01049
|
||
|
72 5PY -0.41834 0.09299 0.08944 -0.16611 0.27788
|
||
|
73 5PZ -0.00191 -0.11231 0.16708 -0.17595 -0.00168
|
||
|
74 6 H 1S 0.98239 0.02929 0.09951 0.15466 0.25516
|
||
|
75 2S 0.97079 -0.54427 0.70951 0.45320 0.55182
|
||
|
76 3S 0.10786 0.11617 0.18184 0.01694 0.08427
|
||
|
77 4PX -0.43444 -0.02448 0.03067 0.01853 -0.04217
|
||
|
78 4PY -0.36925 -0.23902 0.01924 -0.00553 0.00669
|
||
|
79 4PZ 0.49995 0.18353 -0.03480 0.08369 0.05368
|
||
|
80 5PX 0.08848 0.18048 0.10319 0.00660 -0.01049
|
||
|
81 5PY -0.41834 0.09299 -0.08944 -0.16611 -0.27788
|
||
|
82 5PZ 0.00191 0.11231 0.16708 0.17595 -0.00168
|
||
|
81 82
|
||
|
V V
|
||
|
Eigenvalues -- 3.89214 4.27963
|
||
|
1 1 C 1S 0.06541 -0.00556
|
||
|
2 2S 0.12519 -0.08551
|
||
|
3 3S 0.24429 0.64989
|
||
|
4 4S 0.88289 0.42236
|
||
|
5 5PX 0.00246 -0.03701
|
||
|
6 5PY 0.20240 0.04862
|
||
|
7 5PZ 0.00000 0.00000
|
||
|
8 6PX -0.42786 0.55313
|
||
|
9 6PY 1.92168 0.57937
|
||
|
10 6PZ 0.00000 0.00000
|
||
|
11 7PX 0.14938 -0.03211
|
||
|
12 7PY 0.11824 -0.02010
|
||
|
13 7PZ 0.00000 0.00000
|
||
|
14 8D 0 0.33486 -0.07214
|
||
|
15 8D+1 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000
|
||
|
17 8D+2 0.47239 0.17554
|
||
|
18 8D-2 -0.06901 -0.14258
|
||
|
19 9D 0 -0.04233 0.59091
|
||
|
20 9D+1 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000
|
||
|
22 9D+2 0.30654 -0.18183
|
||
|
23 9D-2 0.14399 -0.38056
|
||
|
24 2 O 1S -0.03457 0.05048
|
||
|
25 2S -0.38796 0.26990
|
||
|
26 3S 1.63714 -2.12342
|
||
|
27 4S -0.86542 -1.33676
|
||
|
28 5PX 0.01702 -0.24491
|
||
|
29 5PY 0.06934 0.09067
|
||
|
30 5PZ 0.00000 0.00000
|
||
|
31 6PX 0.03087 -1.98629
|
||
|
32 6PY 0.73374 0.68739
|
||
|
33 6PZ 0.00000 0.00000
|
||
|
34 7PX -0.27117 -0.35246
|
||
|
35 7PY -0.12589 0.02307
|
||
|
36 7PZ 0.00000 0.00000
|
||
|
37 8D 0 -0.72911 0.62873
|
||
|
38 8D+1 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000
|
||
|
40 8D+2 -0.92896 -0.88441
|
||
|
41 8D-2 -0.42456 0.77576
|
||
|
42 9D 0 0.38342 -0.07599
|
||
|
43 9D+1 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000
|
||
|
45 9D+2 0.50085 -0.08975
|
||
|
46 9D-2 0.28453 -0.40896
|
||
|
47 3 H 1S -0.22051 -0.01926
|
||
|
48 2S -0.99319 0.11129
|
||
|
49 3S 0.04562 -0.19105
|
||
|
50 4PX -0.06601 -0.17350
|
||
|
51 4PY -0.09851 0.04501
|
||
|
52 4PZ 0.00000 0.00000
|
||
|
53 5PX -0.25743 -0.15812
|
||
|
54 5PY -0.06970 -0.18827
|
||
|
55 5PZ 0.00000 0.00000
|
||
|
56 4 H 1S -0.12950 1.81121
|
||
|
57 2S 0.96194 2.24709
|
||
|
58 3S 0.00868 0.08557
|
||
|
59 4PX 0.05468 -1.09704
|
||
|
60 4PY 0.07882 0.49522
|
||
|
61 4PZ 0.00000 0.00000
|
||
|
62 5PX -0.28247 -0.70244
|
||
|
63 5PY -0.12212 0.32581
|
||
|
64 5PZ 0.00000 0.00000
|
||
|
65 5 H 1S -0.16420 -0.05868
|
||
|
66 2S -0.26678 -0.63166
|
||
|
67 3S -0.17729 0.02331
|
||
|
68 4PX 0.05976 -0.01407
|
||
|
69 4PY 0.03169 -0.00898
|
||
|
70 4PZ 0.04408 -0.05446
|
||
|
71 5PX -0.02052 0.22575
|
||
|
72 5PY -0.32278 0.18524
|
||
|
73 5PZ 0.13318 -0.01955
|
||
|
74 6 H 1S -0.16420 -0.05868
|
||
|
75 2S -0.26678 -0.63166
|
||
|
76 3S -0.17729 0.02331
|
||
|
77 4PX 0.05976 -0.01407
|
||
|
78 4PY 0.03169 -0.00898
|
||
|
79 4PZ -0.04408 0.05446
|
||
|
80 5PX -0.02052 0.22575
|
||
|
81 5PY -0.32278 0.18524
|
||
|
82 5PZ -0.13318 0.01955
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.02916
|
||
|
2 2S -0.05018 0.14651
|
||
|
3 3S -0.04247 0.03931 0.01888
|
||
|
4 4S -0.00815 0.00227 0.00099 0.00152
|
||
|
5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764
|
||
|
6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427
|
||
|
9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145
|
||
|
12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772
|
||
|
18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836
|
||
|
19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925
|
||
|
23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007
|
||
|
24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129
|
||
|
25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308
|
||
|
26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556
|
||
|
27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135
|
||
|
28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336
|
||
|
29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013
|
||
|
32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473
|
||
|
35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060
|
||
|
41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363
|
||
|
42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078
|
||
|
46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725
|
||
|
47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205
|
||
|
48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804
|
||
|
49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115
|
||
|
50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807
|
||
|
51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434
|
||
|
54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449
|
||
|
57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211
|
||
|
58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373
|
||
|
59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012
|
||
|
60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432
|
||
|
63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
|
||
|
66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
|
||
|
67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
|
||
|
68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
|
||
|
69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
|
||
|
70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525
|
||
|
71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
|
||
|
72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
|
||
|
73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713
|
||
|
74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
|
||
|
75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
|
||
|
76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
|
||
|
77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
|
||
|
78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
|
||
|
79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525
|
||
|
80 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
|
||
|
81 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
|
||
|
82 5PZ 0.00027 0.00392 0.00134 -0.00050 0.00713
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.14143
|
||
|
7 5PZ 0.00000 0.19210
|
||
|
8 6PX 0.00550 0.00000 0.01130
|
||
|
9 6PY 0.03596 0.00000 -0.00077 0.01534
|
||
|
10 6PZ 0.00000 0.04729 0.00000 0.00000 0.01662
|
||
|
11 7PX 0.00001 0.00000 0.00063 -0.00002 0.00000
|
||
|
12 7PY -0.00293 0.00000 0.00101 -0.00048 0.00000
|
||
|
13 7PZ 0.00000 0.00382 0.00000 0.00000 0.00314
|
||
|
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|
||
|
49 3S 0.00007 0.00261 0.00120 0.00010
|
||
|
50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103
|
||
|
51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158
|
||
|
54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056
|
||
|
57 2S 0.00191 0.04769 0.03845 0.00080 0.00267
|
||
|
58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021
|
||
|
59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002
|
||
|
60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049
|
||
|
63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
|
||
|
66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
|
||
|
67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
|
||
|
68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
|
||
|
69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
|
||
|
70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040
|
||
|
71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
|
||
|
72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
|
||
|
73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000
|
||
|
74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
|
||
|
75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
|
||
|
76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
|
||
|
77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
|
||
|
78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
|
||
|
79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040
|
||
|
80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
|
||
|
81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
|
||
|
82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00018
|
||
|
52 4PZ 0.00000 0.00017
|
||
|
53 5PX -0.00061 0.00000 0.00375
|
||
|
54 5PY 0.00018 0.00000 -0.00170 0.00104
|
||
|
55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018
|
||
|
56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000
|
||
|
57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000
|
||
|
59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000
|
||
|
60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000
|
||
|
61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006
|
||
|
62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000
|
||
|
63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000
|
||
|
64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
||
|
65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414
|
||
|
66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320
|
||
|
67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014
|
||
|
68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016
|
||
|
69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015
|
||
|
70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014
|
||
|
71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009
|
||
|
72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041
|
||
|
73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048
|
||
|
74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414
|
||
|
75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320
|
||
|
76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014
|
||
|
77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016
|
||
|
78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015
|
||
|
79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014
|
||
|
80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009
|
||
|
81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041
|
||
|
82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.21465
|
||
|
57 2S 0.04067 0.02276
|
||
|
58 3S -0.00311 -0.00086 0.00028
|
||
|
59 4PX -0.02714 -0.00375 0.00037 0.00367
|
||
|
60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009
|
||
|
63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
|
||
|
66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
|
||
|
67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
|
||
|
68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
|
||
|
69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
|
||
|
70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007
|
||
|
71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
|
||
|
72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
|
||
|
73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014
|
||
|
74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
|
||
|
75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
|
||
|
76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
|
||
|
77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
|
||
|
78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
|
||
|
79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007
|
||
|
80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
|
||
|
81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
|
||
|
82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014
|
||
|
61 62 63 64 65
|
||
|
61 4PZ 0.00069
|
||
|
62 5PX 0.00000 0.00040
|
||
|
63 5PY 0.00000 -0.00031 0.00081
|
||
|
64 5PZ 0.00034 0.00000 0.00000 0.00017
|
||
|
65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696
|
||
|
66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854
|
||
|
67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292
|
||
|
68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559
|
||
|
69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598
|
||
|
70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073
|
||
|
71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880
|
||
|
72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138
|
||
|
73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621
|
||
|
74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377
|
||
|
75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445
|
||
|
76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157
|
||
|
77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217
|
||
|
78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169
|
||
|
79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414
|
||
|
80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489
|
||
|
81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257
|
||
|
82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525
|
||
|
66 67 68 69 70
|
||
|
66 2S 0.09552
|
||
|
67 3S 0.00263 0.00026
|
||
|
68 4PX -0.00264 -0.00009 0.00035
|
||
|
69 4PY -0.00383 -0.00002 0.00019 0.00028
|
||
|
70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079
|
||
|
71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060
|
||
|
72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063
|
||
|
73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080
|
||
|
74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414
|
||
|
75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099
|
||
|
76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007
|
||
|
77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010
|
||
|
78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010
|
||
|
79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058
|
||
|
80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047
|
||
|
81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010
|
||
|
82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00100
|
||
|
72 5PY 0.00068 0.00160
|
||
|
73 5PZ 0.00076 0.00132 0.00166
|
||
|
74 6 H 1S -0.00489 0.00257 0.00525 0.19696
|
||
|
75 2S -0.00371 0.00298 0.00485 0.12854 0.09552
|
||
|
76 3S 0.00004 0.00034 0.00036 0.00292 0.00263
|
||
|
77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264
|
||
|
78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383
|
||
|
79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598
|
||
|
80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674
|
||
|
81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873
|
||
|
82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177
|
||
|
76 77 78 79 80
|
||
|
76 3S 0.00026
|
||
|
77 4PX -0.00009 0.00035
|
||
|
78 4PY -0.00002 0.00019 0.00028
|
||
|
79 4PZ 0.00011 -0.00034 -0.00033 0.00079
|
||
|
80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100
|
||
|
81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068
|
||
|
82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076
|
||
|
81 82
|
||
|
81 5PY 0.00160
|
||
|
82 5PZ -0.00132 0.00166
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.02916
|
||
|
2 2S -0.05018 0.14651
|
||
|
3 3S -0.04247 0.03931 0.01888
|
||
|
4 4S -0.00815 0.00227 0.00099 0.00152
|
||
|
5 5PX 0.00053 -0.00249 0.00319 -0.01521 0.19764
|
||
|
6 5PY -0.00767 0.01417 0.00372 0.00293 0.00156
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.00103 0.00242 0.00069 -0.00375 0.04427
|
||
|
9 6PY -0.01150 0.01478 -0.00121 0.00155 -0.01611
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.00150 0.00302 0.00140 -0.00017 0.00145
|
||
|
12 7PY -0.00043 -0.00050 -0.00044 -0.00048 0.00313
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00048 -0.00120 0.00042 -0.00046 0.00886
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00037 -0.00102 -0.00003 0.00106 -0.00772
|
||
|
18 8D-2 0.00009 -0.00018 0.00106 -0.00089 0.00836
|
||
|
19 9D 0 -0.00048 0.00064 -0.00039 0.00130 -0.02171
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00307 0.00442 0.00034 -0.00088 0.00925
|
||
|
23 9D-2 -0.00090 0.00101 0.00041 0.00019 -0.00007
|
||
|
24 2 O 1S 0.00279 -0.00342 0.01990 0.00448 -0.00129
|
||
|
25 2S -0.00256 0.00156 -0.03241 -0.00621 0.00308
|
||
|
26 3S -0.00481 0.00356 -0.03021 -0.00830 0.00556
|
||
|
27 4S 0.00633 -0.01291 -0.00622 -0.00525 0.04135
|
||
|
28 5PX -0.00146 0.00122 -0.01760 0.00570 -0.00336
|
||
|
29 5PY -0.03095 0.06595 0.02962 -0.00073 0.00486
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX -0.00149 0.00344 -0.00310 0.00356 -0.00013
|
||
|
32 6PY -0.02611 0.04999 0.01641 -0.00001 -0.00081
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00179 -0.00316 -0.00279 0.00069 -0.00473
|
||
|
35 7PY -0.00207 0.00284 0.00170 -0.00098 0.01089
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00095 -0.00184 0.00015 -0.00008 0.00037
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00186 -0.00397 -0.00214 0.00023 -0.00060
|
||
|
41 8D-2 -0.00052 0.00120 0.00085 -0.00025 0.00363
|
||
|
42 9D 0 0.00224 -0.00389 -0.00223 -0.00019 0.00143
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00378 -0.00539 0.00060 -0.00003 0.00078
|
||
|
46 9D-2 -0.00166 0.00255 -0.00040 -0.00033 0.00725
|
||
|
47 3 H 1S -0.03555 0.07641 0.01633 0.01553 -0.17205
|
||
|
48 2S -0.00169 0.02182 -0.00083 0.01260 -0.14804
|
||
|
49 3S -0.00086 0.00338 0.00103 0.00016 -0.00115
|
||
|
50 4PX -0.00485 0.00983 0.00247 0.00083 -0.00807
|
||
|
51 4PY 0.00112 -0.00218 -0.00035 -0.00035 0.00462
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX -0.00127 0.00743 0.00042 0.00209 -0.02434
|
||
|
54 5PY -0.00061 -0.00100 0.00099 -0.00078 0.01082
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00476 -0.01420 -0.03492 0.00334 -0.01449
|
||
|
57 2S -0.00856 0.01456 0.00096 0.00472 -0.04211
|
||
|
58 3S -0.00075 0.00064 0.00058 -0.00038 0.00373
|
||
|
59 4PX -0.00069 0.00205 0.00528 -0.00007 0.00012
|
||
|
60 4PY -0.00018 0.00067 -0.00122 0.00009 -0.00045
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00342 -0.00575 -0.00152 -0.00032 0.00432
|
||
|
63 5PY -0.00072 0.00104 -0.00007 0.00098 -0.01161
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
|
||
|
66 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
|
||
|
67 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
|
||
|
68 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
|
||
|
69 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
|
||
|
70 4PZ 0.00411 -0.00822 -0.00222 0.00022 -0.00525
|
||
|
71 5PX 0.00070 -0.00343 -0.00106 0.00083 -0.01269
|
||
|
72 5PY 0.00005 -0.00245 -0.00044 0.00015 -0.00519
|
||
|
73 5PZ -0.00027 -0.00392 -0.00134 0.00050 -0.00713
|
||
|
74 6 H 1S -0.03550 0.07425 0.02192 -0.00435 0.08026
|
||
|
75 2S 0.00039 0.01638 0.00648 -0.00506 0.07507
|
||
|
76 3S 0.00168 -0.00130 -0.00056 -0.00003 0.00081
|
||
|
77 4PX 0.00229 -0.00460 -0.00106 -0.00032 0.00284
|
||
|
78 4PY 0.00183 -0.00349 -0.00094 0.00019 -0.00244
|
||
|
79 4PZ -0.00411 0.00822 0.00222 -0.00022 0.00525
|
||
|
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75 2S 0.00098 0.00044 -0.00101 -0.00327 0.00031
|
||
|
76 3S -0.00009 0.00014 -0.00018 -0.00030 0.00005
|
||
|
77 4PX 0.00006 0.00009 0.00006 0.00018 0.00019
|
||
|
78 4PY -0.00012 0.00011 0.00004 0.00014 0.00017
|
||
|
79 4PZ 0.00008 -0.00010 -0.00006 -0.00015 -0.00027
|
||
|
80 5PX -0.00029 -0.00001 0.00005 0.00012 0.00014
|
||
|
81 5PY -0.00005 -0.00009 0.00045 0.00077 0.00014
|
||
|
82 5PZ 0.00013 -0.00005 -0.00030 -0.00065 -0.00002
|
||
|
46 47 48 49 50
|
||
|
46 9D-2 0.00128
|
||
|
47 3 H 1S -0.00477 0.19802
|
||
|
48 2S -0.00427 0.14886 0.12398
|
||
|
49 3S 0.00007 0.00261 0.00120 0.00010
|
||
|
50 4PX -0.00018 0.01268 0.00801 0.00026 0.00103
|
||
|
51 4PY 0.00001 -0.00461 -0.00338 -0.00009 -0.00029
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX -0.00059 0.02656 0.02119 0.00027 0.00158
|
||
|
54 5PY 0.00058 -0.01111 -0.00964 -0.00001 -0.00061
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.01066 0.02814 0.04206 -0.00034 0.00056
|
||
|
57 2S 0.00191 0.04769 0.03845 0.00080 0.00267
|
||
|
58 3S 0.00021 -0.00430 -0.00406 0.00002 -0.00021
|
||
|
59 4PX -0.00126 -0.00151 -0.00383 0.00010 0.00002
|
||
|
60 4PY 0.00081 0.00039 0.00076 0.00006 -0.00002
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00005 -0.00576 -0.00318 -0.00016 -0.00049
|
||
|
63 5PY -0.00009 0.01040 0.00879 0.00012 0.00050
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
|
||
|
66 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
|
||
|
67 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
|
||
|
68 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
|
||
|
69 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
|
||
|
70 4PZ -0.00027 -0.00045 0.00206 -0.00014 -0.00040
|
||
|
71 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
|
||
|
72 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
|
||
|
73 5PZ -0.00018 0.00397 0.00468 -0.00004 0.00000
|
||
|
74 6 H 1S 0.00252 -0.02093 -0.04071 0.00099 0.00262
|
||
|
75 2S 0.00223 -0.05088 -0.04909 -0.00014 -0.00147
|
||
|
76 3S -0.00004 -0.00052 0.00004 -0.00005 -0.00006
|
||
|
77 4PX 0.00003 -0.00524 -0.00319 -0.00011 -0.00045
|
||
|
78 4PY -0.00020 0.00088 0.00182 -0.00007 -0.00009
|
||
|
79 4PZ 0.00027 0.00045 -0.00206 0.00014 0.00040
|
||
|
80 5PX -0.00074 0.00892 0.00865 -0.00003 0.00028
|
||
|
81 5PY -0.00048 0.00176 0.00204 -0.00003 -0.00004
|
||
|
82 5PZ 0.00018 -0.00397 -0.00468 0.00004 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00018
|
||
|
52 4PZ 0.00000 0.00017
|
||
|
53 5PX -0.00061 0.00000 0.00375
|
||
|
54 5PY 0.00018 0.00000 -0.00170 0.00104
|
||
|
55 5PZ 0.00000 -0.00017 0.00000 0.00000 0.00018
|
||
|
56 4 H 1S -0.00067 0.00000 0.00828 -0.00379 0.00000
|
||
|
57 2S -0.00142 0.00000 0.00671 -0.00167 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.00068 0.00045 0.00000
|
||
|
59 4PX 0.00005 0.00000 -0.00086 0.00058 0.00000
|
||
|
60 4PY -0.00015 0.00000 0.00020 0.00013 0.00000
|
||
|
61 4PZ 0.00000 -0.00003 0.00000 0.00000 -0.00006
|
||
|
62 5PX 0.00023 0.00000 -0.00067 0.00017 0.00000
|
||
|
63 5PY -0.00033 0.00000 0.00146 -0.00049 0.00000
|
||
|
64 5PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
||
|
65 5 H 1S 0.00155 0.00432 -0.00457 0.00196 -0.00414
|
||
|
66 2S 0.00190 0.00324 -0.00759 0.00314 -0.00320
|
||
|
67 3S 0.00008 0.00011 0.00000 -0.00010 -0.00014
|
||
|
68 4PX 0.00011 -0.00016 -0.00066 0.00026 0.00016
|
||
|
69 4PY 0.00003 -0.00015 0.00021 -0.00018 0.00015
|
||
|
70 4PZ -0.00005 -0.00013 0.00010 -0.00009 0.00014
|
||
|
71 5PX -0.00023 -0.00008 0.00133 -0.00072 0.00009
|
||
|
72 5PY -0.00012 -0.00032 0.00025 -0.00017 0.00041
|
||
|
73 5PZ -0.00014 -0.00045 0.00067 -0.00031 0.00048
|
||
|
74 6 H 1S 0.00155 -0.00432 -0.00457 0.00196 0.00414
|
||
|
75 2S 0.00190 -0.00324 -0.00759 0.00314 0.00320
|
||
|
76 3S 0.00008 -0.00011 0.00000 -0.00010 0.00014
|
||
|
77 4PX 0.00011 0.00016 -0.00066 0.00026 -0.00016
|
||
|
78 4PY 0.00003 0.00015 0.00021 -0.00018 -0.00015
|
||
|
79 4PZ 0.00005 -0.00013 -0.00010 0.00009 0.00014
|
||
|
80 5PX -0.00023 0.00008 0.00133 -0.00072 -0.00009
|
||
|
81 5PY -0.00012 0.00032 0.00025 -0.00017 -0.00041
|
||
|
82 5PZ 0.00014 -0.00045 -0.00067 0.00031 0.00048
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.21465
|
||
|
57 2S 0.04067 0.02276
|
||
|
58 3S -0.00311 -0.00086 0.00028
|
||
|
59 4PX -0.02714 -0.00375 0.00037 0.00367
|
||
|
60 4PY 0.00961 0.00256 0.00009 -0.00118 0.00074
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00179 -0.00119 -0.00007 -0.00023 -0.00009
|
||
|
63 5PY 0.00347 0.00365 -0.00015 -0.00025 0.00029
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
|
||
|
66 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
|
||
|
67 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
|
||
|
68 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
|
||
|
69 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
|
||
|
70 4PZ 0.00010 0.00038 -0.00002 0.00003 0.00007
|
||
|
71 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
|
||
|
72 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
|
||
|
73 5PZ 0.00228 0.00156 -0.00011 -0.00022 0.00014
|
||
|
74 6 H 1S -0.00968 -0.01283 0.00021 0.00058 -0.00180
|
||
|
75 2S -0.00599 -0.01519 0.00065 0.00028 -0.00109
|
||
|
76 3S 0.00166 -0.00025 -0.00012 -0.00022 -0.00007
|
||
|
77 4PX -0.00084 -0.00112 0.00010 0.00008 -0.00001
|
||
|
78 4PY 0.00096 0.00022 -0.00014 -0.00008 -0.00008
|
||
|
79 4PZ -0.00010 -0.00038 0.00002 -0.00003 -0.00007
|
||
|
80 5PX -0.00122 0.00151 -0.00024 0.00018 -0.00014
|
||
|
81 5PY -0.00480 -0.00046 0.00006 0.00053 -0.00013
|
||
|
82 5PZ -0.00228 -0.00156 0.00011 0.00022 -0.00014
|
||
|
61 62 63 64 65
|
||
|
61 4PZ 0.00069
|
||
|
62 5PX 0.00000 0.00040
|
||
|
63 5PY 0.00000 -0.00031 0.00081
|
||
|
64 5PZ 0.00034 0.00000 0.00000 0.00017
|
||
|
65 5 H 1S -0.00208 -0.00023 -0.00514 -0.00108 0.19696
|
||
|
66 2S -0.00086 0.00149 -0.00470 -0.00046 0.12854
|
||
|
67 3S 0.00024 0.00014 -0.00010 0.00012 0.00292
|
||
|
68 4PX 0.00001 0.00020 -0.00018 0.00001 -0.00559
|
||
|
69 4PY 0.00005 0.00013 0.00010 0.00003 -0.00598
|
||
|
70 4PZ 0.00001 0.00014 0.00031 0.00000 -0.01073
|
||
|
71 5PX -0.00003 -0.00016 0.00065 -0.00001 -0.00880
|
||
|
72 5PY -0.00055 -0.00014 0.00023 -0.00027 -0.01138
|
||
|
73 5PZ -0.00017 -0.00003 0.00045 -0.00008 -0.01621
|
||
|
74 6 H 1S 0.00208 -0.00023 -0.00514 0.00108 -0.02377
|
||
|
75 2S 0.00086 0.00149 -0.00470 0.00046 -0.03445
|
||
|
76 3S -0.00024 0.00014 -0.00010 -0.00012 -0.00157
|
||
|
77 4PX -0.00001 0.00020 -0.00018 -0.00001 0.00217
|
||
|
78 4PY -0.00005 0.00013 0.00010 -0.00003 0.00169
|
||
|
79 4PZ 0.00001 -0.00014 -0.00031 0.00000 0.00414
|
||
|
80 5PX 0.00003 -0.00016 0.00065 0.00001 -0.00489
|
||
|
81 5PY 0.00055 -0.00014 0.00023 0.00027 0.00257
|
||
|
82 5PZ -0.00017 0.00003 -0.00045 -0.00008 -0.00525
|
||
|
66 67 68 69 70
|
||
|
66 2S 0.09552
|
||
|
67 3S 0.00263 0.00026
|
||
|
68 4PX -0.00264 -0.00009 0.00035
|
||
|
69 4PY -0.00383 -0.00002 0.00019 0.00028
|
||
|
70 4PZ -0.00598 -0.00011 0.00034 0.00033 0.00079
|
||
|
71 5PX -0.00674 -0.00010 0.00001 0.00031 0.00060
|
||
|
72 5PY -0.00873 -0.00054 0.00037 0.00032 0.00063
|
||
|
73 5PZ -0.01177 -0.00040 0.00044 0.00055 0.00080
|
||
|
74 6 H 1S -0.03445 -0.00157 0.00217 0.00169 -0.00414
|
||
|
75 2S -0.02622 -0.00127 0.00322 0.00186 -0.00099
|
||
|
76 3S -0.00127 -0.00008 0.00012 0.00015 0.00007
|
||
|
77 4PX 0.00322 0.00012 0.00006 -0.00008 0.00010
|
||
|
78 4PY 0.00186 0.00015 -0.00008 0.00001 0.00010
|
||
|
79 4PZ 0.00099 -0.00007 -0.00010 -0.00010 -0.00058
|
||
|
80 5PX -0.00371 0.00004 -0.00014 0.00017 0.00047
|
||
|
81 5PY 0.00298 0.00034 -0.00025 -0.00020 0.00010
|
||
|
82 5PZ -0.00485 -0.00036 0.00038 0.00022 -0.00009
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00100
|
||
|
72 5PY 0.00068 0.00160
|
||
|
73 5PZ 0.00076 0.00132 0.00166
|
||
|
74 6 H 1S -0.00489 0.00257 0.00525 0.19696
|
||
|
75 2S -0.00371 0.00298 0.00485 0.12854 0.09552
|
||
|
76 3S 0.00004 0.00034 0.00036 0.00292 0.00263
|
||
|
77 4PX -0.00014 -0.00025 -0.00038 -0.00559 -0.00264
|
||
|
78 4PY 0.00017 -0.00020 -0.00022 -0.00598 -0.00383
|
||
|
79 4PZ -0.00047 -0.00010 -0.00009 0.01073 0.00598
|
||
|
80 5PX 0.00092 0.00030 0.00030 -0.00880 -0.00674
|
||
|
81 5PY 0.00030 -0.00071 -0.00082 -0.01138 -0.00873
|
||
|
82 5PZ -0.00030 0.00082 0.00086 0.01621 0.01177
|
||
|
76 77 78 79 80
|
||
|
76 3S 0.00026
|
||
|
77 4PX -0.00009 0.00035
|
||
|
78 4PY -0.00002 0.00019 0.00028
|
||
|
79 4PZ 0.00011 -0.00034 -0.00033 0.00079
|
||
|
80 5PX -0.00010 0.00001 0.00031 -0.00060 0.00100
|
||
|
81 5PY -0.00054 0.00037 0.00032 -0.00063 0.00068
|
||
|
82 5PZ 0.00040 -0.00044 -0.00055 0.00080 -0.00076
|
||
|
81 82
|
||
|
81 5PY 0.00160
|
||
|
82 5PZ -0.00132 0.00166
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.05832
|
||
|
2 2S -0.02069 0.29301
|
||
|
3 3S -0.01526 0.06293 0.03776
|
||
|
4 4S -0.00121 0.00193 0.00152 0.00304
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.39528
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04699
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00006 0.00152 0.00031 0.00000
|
||
|
25 2S -0.00001 0.00029 -0.01432 -0.00248 0.00000
|
||
|
26 3S -0.00035 0.00180 -0.02655 -0.00699 0.00000
|
||
|
27 4S 0.00079 -0.00914 -0.00779 -0.00809 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00029
|
||
|
29 5PY -0.00028 0.01584 0.00728 -0.00005 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
32 6PY -0.00562 0.04819 0.01553 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00161
|
||
|
35 7PY -0.00035 0.00242 0.00208 -0.00089 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 -0.00001 0.00024 -0.00001 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00003 0.00089 0.00019 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00062
|
||
|
42 9D 0 -0.00034 0.00179 0.00054 0.00001 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 -0.00100 0.00430 -0.00025 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00513
|
||
|
47 3 H 1S -0.00369 0.05142 0.01495 0.01053 0.12913
|
||
|
48 2S -0.00030 0.02059 -0.00122 0.01848 0.05929
|
||
|
49 3S -0.00008 0.00190 0.00115 0.00029 0.00008
|
||
|
50 4PX -0.00091 0.00755 0.00115 0.00009 0.00579
|
||
|
51 4PY -0.00006 0.00051 0.00005 0.00001 0.00163
|
||
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PX -0.00034 0.00818 0.00048 0.00107 -0.00163
|
||
|
54 5PY 0.00005 0.00034 -0.00035 0.00012 0.00181
|
||
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4 H 1S 0.00001 -0.00102 -0.01061 0.00153 -0.00082
|
||
|
57 2S -0.00052 0.00561 0.00075 0.00508 -0.00584
|
||
|
58 3S -0.00005 0.00028 0.00051 -0.00057 0.00016
|
||
|
59 4PX 0.00000 -0.00009 -0.00065 0.00000 0.00000
|
||
|
60 4PY 0.00000 0.00006 -0.00028 0.00001 -0.00004
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX -0.00023 0.00203 0.00076 0.00010 0.00030
|
||
|
63 5PY -0.00009 0.00069 -0.00006 0.00060 -0.00320
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.00360 0.04930 0.01993 -0.00294 0.02745
|
||
|
66 2S 0.00007 0.01538 0.00948 -0.00742 0.01384
|
||
|
67 3S 0.00016 -0.00073 -0.00062 -0.00005 0.00002
|
||
|
68 4PX -0.00019 0.00161 0.00023 0.00002 0.00054
|
||
|
69 4PY -0.00014 0.00107 0.00018 -0.00001 0.00052
|
||
|
70 4PZ -0.00064 0.00530 0.00088 -0.00002 0.00235
|
||
|
71 5PX -0.00008 0.00174 0.00056 -0.00020 -0.00629
|
||
|
72 5PY -0.00001 0.00109 0.00020 -0.00003 0.00053
|
||
|
73 5PZ 0.00006 0.00366 0.00130 -0.00022 0.00154
|
||
|
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||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00081 0.00128 0.00005 0.00004
|
||
|
63 5PY -0.00006 0.00151 0.00364 0.00004 0.00005
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035
|
||
|
66 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038
|
||
|
67 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000
|
||
|
68 4PX 0.00000 0.00071 0.00082 0.00001 0.00008
|
||
|
69 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000
|
||
|
70 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005
|
||
|
71 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007
|
||
|
72 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
|
||
|
73 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000
|
||
|
74 6 H 1S 0.00030 -0.00247 -0.01858 0.00044 0.00035
|
||
|
75 2S 0.00028 -0.02322 -0.04945 -0.00015 -0.00038
|
||
|
76 3S 0.00000 -0.00023 0.00005 -0.00009 0.00000
|
||
|
77 4PX 0.00000 0.00071 0.00082 0.00001 0.00008
|
||
|
78 4PY 0.00003 -0.00001 -0.00003 0.00000 0.00000
|
||
|
79 4PZ 0.00002 0.00004 -0.00031 0.00001 0.00005
|
||
|
80 5PX -0.00025 -0.00639 -0.00832 0.00001 -0.00007
|
||
|
81 5PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
|
||
|
82 5PZ 0.00002 -0.00166 -0.00263 0.00001 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 4PY 0.00036
|
||
|
52 4PZ 0.00000 0.00035
|
||
|
53 5PX 0.00000 0.00000 0.00750
|
||
|
54 5PY 0.00017 0.00000 0.00000 0.00209
|
||
|
55 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00037
|
||
|
56 4 H 1S 0.00000 0.00000 0.00116 0.00055 0.00000
|
||
|
57 2S 0.00008 0.00000 0.00269 0.00069 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.00022 -0.00015 0.00000
|
||
|
59 4PX 0.00000 0.00000 0.00006 0.00006 0.00000
|
||
|
60 4PY 0.00000 0.00000 0.00002 -0.00001 0.00000
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00003 0.00000 0.00017 0.00009 0.00000
|
||
|
63 5PY 0.00003 0.00000 0.00079 0.00014 0.00000
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
65 5 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173
|
||
|
66 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179
|
||
|
67 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
68 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005
|
||
|
69 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000
|
||
|
70 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001
|
||
|
71 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005
|
||
|
72 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002
|
||
|
73 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026
|
||
|
74 6 H 1S 0.00001 0.00034 -0.00328 0.00010 -0.00173
|
||
|
75 2S 0.00003 0.00049 -0.00730 0.00021 -0.00179
|
||
|
76 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
77 4PX 0.00000 0.00002 0.00016 -0.00001 -0.00005
|
||
|
78 4PY 0.00000 0.00000 -0.00001 -0.00004 0.00000
|
||
|
79 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00001
|
||
|
80 5PX 0.00001 0.00002 -0.00022 0.00005 -0.00005
|
||
|
81 5PY -0.00003 0.00001 -0.00002 -0.00016 -0.00002
|
||
|
82 5PZ 0.00000 -0.00004 -0.00042 0.00001 0.00026
|
||
|
56 57 58 59 60
|
||
|
56 4 H 1S 0.42931
|
||
|
57 2S 0.05571 0.04552
|
||
|
58 3S -0.00189 -0.00122 0.00057
|
||
|
59 4PX 0.00000 0.00000 0.00000 0.00735
|
||
|
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00148
|
||
|
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PX 0.00000 0.00000 0.00000 -0.00021 0.00000
|
||
|
63 5PY 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003
|
||
|
66 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016
|
||
|
67 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001
|
||
|
68 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
69 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000
|
||
|
70 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
71 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001
|
||
|
72 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003
|
||
|
73 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002
|
||
|
74 6 H 1S -0.00016 -0.00255 0.00007 0.00000 -0.00003
|
||
|
75 2S -0.00119 -0.00909 0.00058 -0.00001 -0.00016
|
||
|
76 3S 0.00058 -0.00022 -0.00018 0.00000 -0.00001
|
||
|
77 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
78 4PY -0.00002 -0.00003 0.00001 0.00000 0.00000
|
||
|
79 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
80 5PX -0.00010 0.00023 -0.00002 0.00001 -0.00001
|
||
|
81 5PY 0.00188 0.00035 -0.00003 0.00004 0.00003
|
||
|
82 5PZ -0.00037 -0.00050 0.00002 -0.00001 -0.00002
|
||
|
61 62 63 64 65
|
||
|
61 4PZ 0.00137
|
||
|
62 5PX 0.00000 0.00080
|
||
|
63 5PY 0.00000 0.00000 0.00162
|
||
|
64 5PZ 0.00032 0.00000 0.00000 0.00035
|
||
|
65 5 H 1S -0.00002 0.00002 -0.00201 -0.00018 0.39392
|
||
|
66 2S -0.00005 -0.00023 -0.00361 -0.00015 0.17606
|
||
|
67 3S 0.00001 -0.00001 -0.00004 0.00002 0.00177
|
||
|
68 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
69 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000
|
||
|
70 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
71 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000
|
||
|
72 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000
|
||
|
73 5PZ -0.00001 0.00000 -0.00021 -0.00002 0.00000
|
||
|
74 6 H 1S -0.00002 0.00002 -0.00201 -0.00018 -0.00273
|
||
|
75 2S -0.00005 -0.00023 -0.00361 -0.00015 -0.01555
|
||
|
76 3S 0.00001 -0.00001 -0.00004 0.00002 -0.00069
|
||
|
77 4PX 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
78 4PY 0.00000 0.00001 -0.00002 0.00000 0.00000
|
||
|
79 4PZ 0.00000 0.00000 -0.00004 0.00000 0.00063
|
||
|
80 5PX 0.00000 -0.00007 0.00015 0.00000 0.00000
|
||
|
81 5PY 0.00008 -0.00003 -0.00015 0.00013 0.00000
|
||
|
82 5PZ -0.00001 0.00000 -0.00021 -0.00002 -0.00433
|
||
|
66 67 68 69 70
|
||
|
66 2S 0.19105
|
||
|
67 3S 0.00371 0.00052
|
||
|
68 4PX 0.00000 0.00000 0.00069
|
||
|
69 4PY 0.00000 0.00000 0.00000 0.00056
|
||
|
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00157
|
||
|
71 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
72 5PY 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00075
|
||
|
74 6 H 1S -0.01555 -0.00069 0.00000 0.00000 0.00063
|
||
|
75 2S -0.02623 -0.00137 0.00000 0.00000 0.00029
|
||
|
76 3S -0.00137 -0.00013 0.00000 0.00000 -0.00001
|
||
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 4PZ 0.00029 -0.00001 0.00000 0.00000 0.00014
|
||
|
80 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
81 5PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
82 5PZ -0.00539 -0.00016 0.00000 0.00000 0.00004
|
||
|
71 72 73 74 75
|
||
|
71 5PX 0.00201
|
||
|
72 5PY 0.00000 0.00320
|
||
|
73 5PZ 0.00000 0.00000 0.00332
|
||
|
74 6 H 1S 0.00000 0.00000 -0.00433 0.39392
|
||
|
75 2S 0.00000 0.00000 -0.00539 0.17606 0.19105
|
||
|
76 3S 0.00000 0.00000 -0.00016 0.00177 0.00371
|
||
|
77 4PX -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
78 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
79 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
80 5PX 0.00083 0.00000 0.00000 0.00000 0.00000
|
||
|
81 5PY 0.00000 -0.00064 0.00000 0.00000 0.00000
|
||
|
82 5PZ 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 3S 0.00052
|
||
|
77 4PX 0.00000 0.00069
|
||
|
78 4PY 0.00000 0.00000 0.00056
|
||
|
79 4PZ 0.00000 0.00000 0.00000 0.00157
|
||
|
80 5PX 0.00000 0.00001 0.00000 0.00000 0.00201
|
||
|
81 5PY 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
82 5PZ 0.00000 0.00000 0.00000 0.00075 0.00000
|
||
|
81 82
|
||
|
81 5PY 0.00320
|
||
|
82 5PZ 0.00000 0.00332
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.99901 0.99951 0.99951 0.00000
|
||
|
2 2S 0.65862 0.32931 0.32931 0.00000
|
||
|
3 3S 0.13609 0.06804 0.06804 0.00000
|
||
|
4 4S 0.00270 0.00135 0.00135 0.00000
|
||
|
5 5PX 0.71420 0.35710 0.35710 0.00000
|
||
|
6 5PY 0.54276 0.27138 0.27138 0.00000
|
||
|
7 5PZ 0.69858 0.34929 0.34929 0.00000
|
||
|
8 6PX 0.15147 0.07574 0.07574 0.00000
|
||
|
9 6PY 0.05445 0.02722 0.02722 0.00000
|
||
|
10 6PZ 0.14811 0.07406 0.07406 0.00000
|
||
|
11 7PX -0.00136 -0.00068 -0.00068 0.00000
|
||
|
12 7PY -0.00740 -0.00370 -0.00370 0.00000
|
||
|
13 7PZ -0.00204 -0.00102 -0.00102 0.00000
|
||
|
14 8D 0 0.01694 0.00847 0.00847 0.00000
|
||
|
15 8D+1 0.00956 0.00478 0.00478 0.00000
|
||
|
16 8D-1 0.03003 0.01501 0.01501 0.00000
|
||
|
17 8D+2 0.03042 0.01521 0.01521 0.00000
|
||
|
18 8D-2 0.02044 0.01022 0.01022 0.00000
|
||
|
19 9D 0 -0.02056 -0.01028 -0.01028 0.00000
|
||
|
20 9D+1 -0.01132 -0.00566 -0.00566 0.00000
|
||
|
21 9D-1 -0.00564 -0.00282 -0.00282 0.00000
|
||
|
22 9D+2 -0.01188 -0.00594 -0.00594 0.00000
|
||
|
23 9D-2 -0.01077 -0.00538 -0.00538 0.00000
|
||
|
24 2 O 1S 1.99902 0.99951 0.99951 0.00000
|
||
|
25 2S 0.82946 0.41473 0.41473 0.00000
|
||
|
26 3S 0.94220 0.47110 0.47110 0.00000
|
||
|
27 4S 0.07655 0.03827 0.03827 0.00000
|
||
|
28 5PX 0.88478 0.44239 0.44239 0.00000
|
||
|
29 5PY 0.81498 0.40749 0.40749 0.00000
|
||
|
30 5PZ 1.11939 0.55969 0.55969 0.00000
|
||
|
31 6PX 0.48331 0.24166 0.24166 0.00000
|
||
|
32 6PY 0.55012 0.27506 0.27506 0.00000
|
||
|
33 6PZ 0.77928 0.38964 0.38964 0.00000
|
||
|
34 7PX 0.02700 0.01350 0.01350 0.00000
|
||
|
35 7PY 0.01347 0.00673 0.00673 0.00000
|
||
|
36 7PZ 0.04653 0.02327 0.02327 0.00000
|
||
|
37 8D 0 0.00234 0.00117 0.00117 0.00000
|
||
|
38 8D+1 0.00056 0.00028 0.00028 0.00000
|
||
|
39 8D-1 0.00118 0.00059 0.00059 0.00000
|
||
|
40 8D+2 0.00782 0.00391 0.00391 0.00000
|
||
|
41 8D-2 0.00226 0.00113 0.00113 0.00000
|
||
|
42 9D 0 0.00125 0.00062 0.00062 0.00000
|
||
|
43 9D+1 0.00122 0.00061 0.00061 0.00000
|
||
|
44 9D-1 0.00909 0.00455 0.00455 0.00000
|
||
|
45 9D+2 0.00177 0.00088 0.00088 0.00000
|
||
|
46 9D-2 0.00799 0.00400 0.00400 0.00000
|
||
|
47 3 H 1S 0.77055 0.38527 0.38527 0.00000
|
||
|
48 2S 0.38057 0.19029 0.19029 0.00000
|
||
|
49 3S 0.00622 0.00311 0.00311 0.00000
|
||
|
50 4PX 0.01968 0.00984 0.00984 0.00000
|
||
|
51 4PY 0.00405 0.00203 0.00203 0.00000
|
||
|
52 4PZ 0.00535 0.00267 0.00267 0.00000
|
||
|
53 5PX -0.00463 -0.00231 -0.00231 0.00000
|
||
|
54 5PY 0.00184 0.00092 0.00092 0.00000
|
||
|
55 5PZ -0.01320 -0.00660 -0.00660 0.00000
|
||
|
56 4 H 1S 0.73564 0.36782 0.36782 0.00000
|
||
|
57 2S 0.04240 0.02120 0.02120 0.00000
|
||
|
58 3S -0.00354 -0.00177 -0.00177 0.00000
|
||
|
59 4PX 0.04472 0.02236 0.02236 0.00000
|
||
|
60 4PY 0.01487 0.00744 0.00744 0.00000
|
||
|
61 4PZ 0.01847 0.00923 0.00923 0.00000
|
||
|
62 5PX 0.00827 0.00414 0.00414 0.00000
|
||
|
63 5PY -0.00415 -0.00208 -0.00208 0.00000
|
||
|
64 5PZ 0.01180 0.00590 0.00590 0.00000
|
||
|
65 5 H 1S 0.77007 0.38504 0.38504 0.00000
|
||
|
66 2S 0.32822 0.16411 0.16411 0.00000
|
||
|
67 3S 0.00263 0.00132 0.00132 0.00000
|
||
|
68 4PX 0.00813 0.00406 0.00406 0.00000
|
||
|
69 4PY 0.00577 0.00288 0.00288 0.00000
|
||
|
70 4PZ 0.01539 0.00770 0.00770 0.00000
|
||
|
71 5PX -0.02024 -0.01012 -0.01012 0.00000
|
||
|
72 5PY 0.00854 0.00427 0.00427 0.00000
|
||
|
73 5PZ -0.00997 -0.00499 -0.00499 0.00000
|
||
|
74 6 H 1S 0.77007 0.38504 0.38504 0.00000
|
||
|
75 2S 0.32822 0.16411 0.16411 0.00000
|
||
|
76 3S 0.00263 0.00132 0.00132 0.00000
|
||
|
77 4PX 0.00813 0.00406 0.00406 0.00000
|
||
|
78 4PY 0.00577 0.00288 0.00288 0.00000
|
||
|
79 4PZ 0.01539 0.00770 0.00770 0.00000
|
||
|
80 5PX -0.02024 -0.01012 -0.01012 0.00000
|
||
|
81 5PY 0.00854 0.00427 0.00427 0.00000
|
||
|
82 5PZ -0.00997 -0.00499 -0.00499 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 C 3.901262 0.096986 0.420747 -0.033300 0.378356 0.378356
|
||
|
2 O 0.096986 8.314024 -0.106058 0.310466 -0.006914 -0.006914
|
||
|
3 H 0.420747 -0.106058 1.074238 0.031743 -0.125119 -0.125119
|
||
|
4 H -0.033300 0.310466 0.031743 0.594340 -0.017383 -0.017383
|
||
|
5 H 0.378356 -0.006914 -0.125119 -0.017383 0.962060 -0.082456
|
||
|
6 H 0.378356 -0.006914 -0.125119 -0.017383 -0.082456 0.962060
|
||
|
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 O 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
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C 0.857593 0.000000
|
||
|
2 O -0.601590 0.000000
|
||
|
3 H -0.170433 0.000000
|
||
|
4 H 0.131518 0.000000
|
||
|
5 H -0.108544 0.000000
|
||
|
6 H -0.108544 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 0.470072 0.000000
|
||
|
2 O -0.470072 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 84.5379
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.7190 YY= -13.5011 ZZ= -13.8156
|
||
|
XY= -2.1498 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.2929 YY= -0.4892 ZZ= -0.8037
|
||
|
XY= -2.1498 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153
|
||
|
XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004
|
||
|
XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552
|
||
|
N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02
|
||
|
Symmetry A' KE= 1.083782728428D+02
|
||
|
Symmetry A" KE= 6.483502710080D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.570145 29.199710
|
||
|
2 O -11.281092 16.030357
|
||
|
3 O -1.363780 2.564537
|
||
|
4 O -0.925246 1.506454
|
||
|
5 O -0.693370 1.614419
|
||
|
6 O -0.618432 1.300091
|
||
|
7 O -0.594627 1.653033
|
||
|
8 O -0.503119 1.620626
|
||
|
9 O -0.449923 1.941660
|
||
|
10 V 0.034485 0.087644
|
||
|
11 V 0.051599 0.095604
|
||
|
12 V 0.058318 0.079624
|
||
|
13 V 0.065728 0.089736
|
||
|
14 V 0.115302 0.168854
|
||
|
15 V 0.140152 0.212078
|
||
|
16 V 0.153179 0.191237
|
||
|
17 V 0.171664 0.334846
|
||
|
18 V 0.208201 0.376452
|
||
|
19 V 0.222038 0.398697
|
||
|
20 V 0.244181 0.372540
|
||
|
21 V 0.281095 0.553354
|
||
|
22 V 0.281583 0.610248
|
||
|
23 V 0.326125 0.638338
|
||
|
24 V 0.338440 0.761722
|
||
|
25 V 0.383857 0.565891
|
||
|
26 V 0.392383 0.542220
|
||
|
27 V 0.419902 0.648046
|
||
|
28 V 0.436867 0.666897
|
||
|
29 V 0.439733 0.564574
|
||
|
30 V 0.463378 1.074943
|
||
|
31 V 0.471882 0.582831
|
||
|
32 V 0.518246 0.558286
|
||
|
33 V 0.553073 1.037611
|
||
|
34 V 0.576627 0.808089
|
||
|
35 V 0.609596 1.092160
|
||
|
36 V 0.627019 0.974463
|
||
|
37 V 0.634346 1.013218
|
||
|
38 V 0.655309 0.977084
|
||
|
39 V 0.662021 0.788636
|
||
|
40 V 0.682246 1.105410
|
||
|
41 V 0.730332 1.409130
|
||
|
42 V 0.744766 1.022446
|
||
|
43 V 0.756324 1.166461
|
||
|
44 V 0.910353 1.606310
|
||
|
45 V 0.963797 1.738576
|
||
|
46 V 1.000776 1.560290
|
||
|
47 V 1.043842 2.161508
|
||
|
48 V 1.111538 1.932507
|
||
|
49 V 1.193654 1.758656
|
||
|
50 V 1.231694 1.668908
|
||
|
51 V 1.231811 1.695262
|
||
|
52 V 1.371701 2.442532
|
||
|
53 V 1.428672 2.297759
|
||
|
54 V 1.524100 2.815426
|
||
|
55 V 1.613398 2.480677
|
||
|
56 V 1.715380 2.190601
|
||
|
57 V 1.765647 2.909009
|
||
|
58 V 1.777012 3.513199
|
||
|
59 V 1.792942 2.628921
|
||
|
60 V 1.880139 2.245080
|
||
|
61 V 1.897932 2.714921
|
||
|
62 V 2.085133 2.860643
|
||
|
63 V 2.104715 2.590239
|
||
|
64 V 2.112309 2.764425
|
||
|
65 V 2.181206 2.750433
|
||
|
66 V 2.236844 3.039329
|
||
|
67 V 2.257024 2.952836
|
||
|
68 V 2.313889 2.880899
|
||
|
69 V 2.404641 3.048132
|
||
|
70 V 2.530951 4.503641
|
||
|
71 V 2.618715 3.081735
|
||
|
72 V 2.697990 3.776055
|
||
|
73 V 2.772235 3.838254
|
||
|
74 V 2.887898 4.262025
|
||
|
75 V 2.894669 4.347136
|
||
|
76 V 3.049367 4.603048
|
||
|
77 V 3.152431 5.003647
|
||
|
78 V 3.736376 4.947714
|
||
|
79 V 3.755698 4.998220
|
||
|
80 V 3.790982 5.038175
|
||
|
81 V 3.892141 5.265127
|
||
|
82 V 4.279625 5.764492
|
||
|
Total kinetic energy from orbitals= 1.148617755528D+02
|
||
|
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 O(17) 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
|
||
|
--------------------------------------------------------
|
||
|
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
|
||
|
--------------------------------------------------------
|
||
|
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
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
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 O(17) 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
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 15:51:34 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4O1\LOOS\05-Apr-
|
||
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
|
||
|
int\\G2\\0,1\C\O,1,1.41526798\H,1,1.09348232,2,106.94071399\H,2,0.9612
|
||
|
9158,1,107.8511363,3,180.,0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037
|
||
|
418,5,54.13726394,2,90.,0\H,1,1.10037418,5,54.13726394,2,-90.,0\\Versi
|
||
|
on=ES64L-G09RevD.01\State=1-A'\HF=-115.0613761\MP2=-115.4273081\MP3=-1
|
||
|
15.4449612\PUHF=-115.0613761\PMP2-0=-115.4273081\MP4SDQ=-115.450432\CC
|
||
|
SD=-115.4502383\CCSD(T)=-115.4607792\RMSD=4.154e-09\PG=CS [SG(C1H2O1),
|
||
|
X(H2)]\\@
|
||
|
|
||
|
|
||
|
MANHOOD BEGINS BY TRYING TO SHAVE FACE,
|
||
|
AND ENDS BY TRYING TO SAVE FACE.
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 44.6 seconds.
|
||
|
File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 15:51:34 2019.
|