2231 lines
137 KiB
Plaintext
2231 lines
137 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH4O.inp
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Output=CH4O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39855.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39856.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Mar 25 23:49:28 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 Mon Mar 25 23:49:28 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 Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 64 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 P 3 bf 4 - 6 -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 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom O2 Shell 7 S 7 bf 15 - 15 -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 8 S 7 bf 16 - 16 -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 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 10 P 3 bf 18 - 20 -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 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom H3 Shell 13 S 3 bf 29 - 29 -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 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 16 S 3 bf 34 - 34 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 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 19 S 3 bf 39 - 39 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 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 22 S 3 bf 44 - 44 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 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052
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0.7270000000D+00 0.1000000000D+01
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There are 35 symmetry adapted cartesian basis functions of A' symmetry.
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There are 15 symmetry adapted cartesian basis functions of A" symmetry.
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There are 33 symmetry adapted basis functions of A' symmetry.
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There are 15 symmetry adapted basis functions of A" symmetry.
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48 basis functions, 94 primitive gaussians, 50 cartesian basis functions
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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
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15
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NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15
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Leave Link 302 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -115.211863490677
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
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Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A")
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(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
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(A") (A') (A") (A') (A") (A') (A') (A') (A") (A')
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(A') (A") (A') (A') (A") (A") (A') (A') (A')
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The electronic state of the initial guess is 1-A'.
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Leave Link 401 at Mon Mar 25 23:49:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1590936.
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IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745
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LenX= 32814745 LenY= 32811804
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -114.944392314133
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DIIS: error= 4.33D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02
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ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01
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IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.605 Goal= None Shift= 0.000
|
|
GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F
|
|
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02
|
|
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01
|
|
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
|
|
Coeff-Com: 0.271D+00 0.729D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.221D+00 0.779D+00
|
|
Gap= 0.646 Goal= None Shift= 0.000
|
|
RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F
|
|
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03
|
|
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02
|
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
|
|
Coeff-Com: -0.127D-01 0.139D+00 0.873D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.123D-01 0.134D+00 0.878D+00
|
|
Gap= 0.625 Goal= None Shift= 0.000
|
|
RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F
|
|
DIIS: error= 7.53D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04
|
|
ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03
|
|
Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00
|
|
Gap= 0.626 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F
|
|
DIIS: error= 2.01D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04
|
|
ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03
|
|
Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F
|
|
DIIS: error= 3.29D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05
|
|
ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01
|
|
Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F
|
|
DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06
|
|
ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00
|
|
Coeff-Com: 0.136D+01
|
|
Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00
|
|
Coeff: 0.136D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F
|
|
DIIS: error= 1.05D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06
|
|
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00
|
|
Coeff-Com: -0.565D+00 0.144D+01
|
|
Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00
|
|
Coeff: -0.565D+00 0.144D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F
|
|
DIIS: error= 2.72D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07
|
|
ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01
|
|
Coeff-Com: 0.114D+00-0.361D+00 0.127D+01
|
|
Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01
|
|
Coeff: 0.114D+00-0.361D+00 0.127D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 5.95D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08
|
|
ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02
|
|
Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01
|
|
Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02
|
|
Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 9.61D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09
|
|
ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02
|
|
Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01
|
|
Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02
|
|
Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01
|
|
Gap= 0.627 Goal= None Shift= 0.000
|
|
RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08
|
|
|
|
SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.27D-08 -V/T= 2.0011
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 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
|
|
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.06D-04
|
|
Largest core mixing into a valence orbital is 4.03D-05
|
|
Largest valence mixing into a core orbital is 1.06D-04
|
|
Largest core mixing into a valence orbital is 4.03D-05
|
|
Range of M.O.s used for correlation: 3 48
|
|
NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39
|
|
Singles contribution to E2= -0.1365853016D-15
|
|
Leave Link 801 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33334360
|
|
LASXX= 151259 LTotXX= 151259 LenRXX= 317498
|
|
LTotAB= 166239 MaxLAS= 355488 LenRXY= 0
|
|
NonZer= 468757 LenScr= 1310720 LnRSAI= 355488
|
|
LnScr1= 1048576 LExtra= 0 Total= 3032282
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33334360
|
|
LASXX= 151259 LTotXX= 151259 LenRXX= 271093
|
|
LTotAB= 119834 MaxLAS= 355488 LenRXY= 0
|
|
NonZer= 422352 LenScr= 1179648 LnRSAI= 355488
|
|
LnScr1= 1048576 LExtra= 0 Total= 2854805
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1135754418D-01 E2= -0.3996419094D-01
|
|
alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00
|
|
beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01
|
|
ANorm= 0.1047289336D+01
|
|
E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03
|
|
Leave Link 804 at Mon Mar 25 23:49:30 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1534200.
|
|
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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.24183327D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3341445252
|
|
E3= -0.19584995D-01 EROMP3= -0.11540738331D+03
|
|
E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.33408293 E(Corr)= -115.38319998
|
|
NORM(A)= 0.10458937D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3367859987
|
|
DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02
|
|
NORM(A)= 0.10466459D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3522545957
|
|
DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03
|
|
NORM(A)= 0.10522270D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3716627099
|
|
DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03
|
|
NORM(A)= 0.10619034D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3627410226
|
|
DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03
|
|
NORM(A)= 0.10572617D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3635935366
|
|
DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03
|
|
NORM(A)= 0.10577100D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3635893325
|
|
DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04
|
|
NORM(A)= 0.10577110D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3635893013
|
|
DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07
|
|
NORM(A)= 0.10577111D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3635892485
|
|
DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06
|
|
NORM(A)= 0.10577116D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3635892420
|
|
DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07
|
|
NORM(A)= 0.10577117D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3635892613
|
|
DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08
|
|
NORM(A)= 0.10577118D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3635892724
|
|
DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08
|
|
NORM(A)= 0.10577118D+01
|
|
CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.63D-02
|
|
Time for triples= 14.26 seconds.
|
|
T4(CCSD)= -0.80463731D-02
|
|
T5(CCSD)= 0.29165169D-03
|
|
CCSD(T)= -0.11542046104D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 19.9
|
|
(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')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386
|
|
Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232
|
|
Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530
|
|
Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821
|
|
Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759
|
|
Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877
|
|
Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395
|
|
Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750
|
|
Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518
|
|
Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386
|
|
1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019
|
|
2 2S 0.00003 0.01782 0.13289 0.35505 0.03762
|
|
3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697
|
|
4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309
|
|
5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193
|
|
8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00014 0.00000 -0.02561 0.00175 0.01983
|
|
14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511
|
|
15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869
|
|
16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633
|
|
17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755
|
|
18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930
|
|
19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300
|
|
22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849
|
|
28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327
|
|
29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346
|
|
30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112
|
|
31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335
|
|
32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752
|
|
35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913
|
|
36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436
|
|
37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483
|
|
40 2S -0.00011 0.00132 0.00302 0.02570 0.03543
|
|
41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160
|
|
42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017
|
|
43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316
|
|
44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483
|
|
45 2S -0.00011 0.00132 0.00302 0.02570 0.03543
|
|
46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160
|
|
47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017
|
|
48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434
|
|
1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454
|
|
2 2S 0.00000 0.00985 0.02451 0.00000 0.02427
|
|
3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890
|
|
4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370
|
|
5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411
|
|
6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000
|
|
7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294
|
|
8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344
|
|
9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000
|
|
10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157
|
|
11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000
|
|
12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000
|
|
13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541
|
|
14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013
|
|
15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572
|
|
16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649
|
|
17 3S 0.00000 -0.10928 -0.21488 0.00000 0.47787
|
|
18 4PX 0.00000 0.11404 0.34832 0.00000 0.12391
|
|
19 4PY 0.00000 0.39761 0.19034 0.00000 -0.04941
|
|
20 4PZ 0.34338 0.00000 0.00000 0.53538 0.00000
|
|
21 5PX 0.00000 0.09475 0.24038 0.00000 0.23844
|
|
22 5PY 0.00000 0.25675 0.16957 0.00000 -0.18127
|
|
23 5PZ 0.23539 0.00000 0.00000 0.43458 0.00000
|
|
24 6D 0 0.00000 -0.00761 -0.01114 0.00000 -0.00576
|
|
25 6D+1 0.00792 0.00000 0.00000 0.01117 0.00000
|
|
26 6D-1 0.01354 0.00000 0.00000 0.00430 0.00000
|
|
27 6D+2 0.00000 -0.01146 0.00528 0.00000 0.00592
|
|
28 6D-2 0.00000 0.01719 0.00105 0.00000 -0.00145
|
|
29 3 H 1S 0.00000 -0.26990 0.27753 0.00000 -0.01717
|
|
30 2S 0.00000 -0.08840 0.12768 0.00000 -0.55034
|
|
31 3PX 0.00000 -0.01842 0.01221 0.00000 -0.00640
|
|
32 3PY 0.00000 -0.00036 -0.00978 0.00000 0.00947
|
|
33 3PZ 0.01131 0.00000 0.00000 -0.00874 0.00000
|
|
34 4 H 1S 0.00000 -0.06274 0.20075 0.00000 -0.03809
|
|
35 2S 0.00000 -0.05011 0.05569 0.00000 -0.85500
|
|
36 3PX 0.00000 0.01206 -0.01196 0.00000 0.01741
|
|
37 3PY 0.00000 0.01647 0.01720 0.00000 -0.00476
|
|
38 3PZ 0.01605 0.00000 0.00000 0.02671 0.00000
|
|
39 5 H 1S 0.24180 0.00708 -0.16684 -0.22863 -0.01012
|
|
40 2S 0.08956 -0.00138 -0.09369 -0.13180 -0.84602
|
|
41 3PX -0.01091 0.00599 -0.00473 0.00732 0.00280
|
|
42 3PY -0.00743 -0.00662 0.00106 0.00615 0.01127
|
|
43 3PZ -0.01011 -0.00067 0.01251 0.00587 0.01062
|
|
44 6 H 1S -0.24180 0.00708 -0.16684 0.22863 -0.01012
|
|
45 2S -0.08956 -0.00138 -0.09369 0.13180 -0.84602
|
|
46 3PX 0.01091 0.00599 -0.00473 -0.00732 0.00280
|
|
47 3PY 0.00743 -0.00662 0.00106 -0.00615 0.01127
|
|
48 3PZ -0.01011 0.00067 -0.01251 0.00587 -0.01062
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.22346 0.26680 0.26742 0.36530 0.62748
|
|
1 1 C 1S -0.08854 0.00000 -0.01242 0.04932 -0.00111
|
|
2 2S 0.09553 0.00000 0.01174 -0.03548 0.00198
|
|
3 3S 1.45544 0.00000 0.14419 -0.73631 -0.00070
|
|
4 4PX -0.05357 0.00000 0.31308 0.01802 -0.25009
|
|
5 4PY 0.00369 0.00000 -0.02148 0.19176 -0.04493
|
|
6 4PZ 0.00000 -0.33509 0.00000 0.00000 0.00000
|
|
7 5PX -0.26139 0.00000 1.37788 0.18053 1.28564
|
|
8 5PY 0.21461 0.00000 -0.10824 1.66111 0.08152
|
|
9 5PZ 0.00000 -1.38778 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00266 0.00000 0.01403 -0.00132 -0.11828
|
|
11 6D+1 0.00000 -0.01741 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.01906 0.00000 0.00000 0.00000
|
|
13 6D+2 0.01958 0.00000 -0.00573 -0.00552 0.10125
|
|
14 6D-2 0.00257 0.00000 0.01148 0.00301 -0.06884
|
|
15 2 O 1S 0.05959 0.00000 0.01907 -0.05938 -0.01607
|
|
16 2S -0.05905 0.00000 -0.01760 0.04037 0.04829
|
|
17 3S -0.69480 0.00000 -0.23542 0.87681 0.11710
|
|
18 4PX -0.15665 0.00000 -0.06723 -0.08782 -0.04309
|
|
19 4PY -0.02872 0.00000 -0.04803 0.27619 -0.09874
|
|
20 4PZ 0.00000 0.05360 0.00000 0.00000 0.00000
|
|
21 5PX -0.31195 0.00000 -0.20951 -0.23417 -0.21616
|
|
22 5PY 0.01896 0.00000 -0.08477 0.81942 -0.01201
|
|
23 5PZ 0.00000 0.18518 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00360 0.00000 0.00137 -0.00523 0.00252
|
|
25 6D+1 0.00000 0.00532 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00796 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.01365 0.00000 -0.00226 -0.01083 -0.01651
|
|
28 6D-2 -0.00121 0.00000 0.00944 0.00513 0.01676
|
|
29 3 H 1S -0.00523 0.00000 0.04522 -0.07867 0.78784
|
|
30 2S -1.08297 0.00000 2.05287 0.19586 -0.03868
|
|
31 3PX -0.01907 0.00000 0.02337 0.00598 -0.03531
|
|
32 3PY -0.00528 0.00000 -0.01434 -0.00072 0.00305
|
|
33 3PZ 0.00000 -0.00106 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.06154 0.00000 -0.00419 -0.00052 -0.12813
|
|
35 2S 1.15364 0.00000 0.15253 0.88841 -0.13665
|
|
36 3PX -0.02813 0.00000 -0.00938 -0.00442 -0.02999
|
|
37 3PY -0.00188 0.00000 0.00524 0.00154 0.06571
|
|
38 3PZ 0.00000 0.00889 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00042 0.00632 -0.01630 -0.09229 -0.39507
|
|
40 2S -0.59816 1.84343 -1.05351 -0.34506 0.03363
|
|
41 3PX 0.00932 -0.00876 0.00722 0.00086 0.04028
|
|
42 3PY -0.00633 -0.01338 0.00473 0.01065 -0.00505
|
|
43 3PZ 0.00733 -0.01917 0.01042 -0.00450 -0.03476
|
|
44 6 H 1S 0.00042 -0.00632 -0.01630 -0.09229 -0.39507
|
|
45 2S -0.59816 -1.84343 -1.05351 -0.34506 0.03363
|
|
46 3PX 0.00932 0.00876 0.00722 0.00086 0.04028
|
|
47 3PY -0.00633 0.01338 0.00473 0.01065 -0.00505
|
|
48 3PZ -0.00733 -0.01917 -0.01042 0.00450 0.03476
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.64360 0.72895 0.80368 0.85821 0.89621
|
|
1 1 C 1S 0.00000 -0.03767 -0.00201 0.00000 -0.01989
|
|
2 2S 0.00000 0.45838 -0.00895 0.00000 0.26193
|
|
3 3S 0.00000 -0.26429 0.05714 0.00000 -0.41662
|
|
4 4PX 0.00000 0.16836 -0.51245 0.00000 -0.66406
|
|
5 4PY 0.00000 -0.89336 -0.30773 0.00000 0.06907
|
|
6 4PZ -0.23934 0.00000 0.00000 -0.86519 0.00000
|
|
7 5PX 0.00000 -0.43724 1.32291 0.00000 1.32813
|
|
8 5PY 0.00000 1.19788 0.39817 0.00000 -0.11404
|
|
9 5PZ 1.35852 0.00000 0.00000 1.86029 0.00000
|
|
10 6D 0 0.00000 0.06799 0.14084 0.00000 0.17109
|
|
11 6D+1 -0.14795 0.00000 0.00000 0.22927 0.00000
|
|
12 6D-1 -0.05459 0.00000 0.00000 0.24944 0.00000
|
|
13 6D+2 0.00000 0.11754 0.04070 0.00000 -0.21504
|
|
14 6D-2 0.00000 -0.02551 0.22428 0.00000 0.05699
|
|
15 2 O 1S 0.00000 0.01007 0.02390 0.00000 -0.01245
|
|
16 2S 0.00000 -0.17376 -0.13842 0.00000 0.09700
|
|
17 3S 0.00000 0.63110 0.31820 0.00000 -0.21561
|
|
18 4PX 0.00000 0.03796 -0.21616 0.00000 0.27264
|
|
19 4PY 0.00000 -0.28988 -0.09981 0.00000 -0.04400
|
|
20 4PZ -0.17394 0.00000 0.00000 0.01130 0.00000
|
|
21 5PX 0.00000 0.21692 -0.26468 0.00000 -0.11600
|
|
22 5PY 0.00000 -0.00176 0.18745 0.00000 -0.12866
|
|
23 5PZ -0.23657 0.00000 0.00000 -0.14800 0.00000
|
|
24 6D 0 0.00000 -0.03289 -0.05686 0.00000 0.04098
|
|
25 6D+1 -0.00970 0.00000 0.00000 -0.00186 0.00000
|
|
26 6D-1 0.00970 0.00000 0.00000 -0.02662 0.00000
|
|
27 6D+2 0.00000 -0.07626 0.02826 0.00000 -0.04610
|
|
28 6D-2 0.00000 0.00288 -0.06116 0.00000 0.02504
|
|
29 3 H 1S 0.00000 -0.13173 -0.05575 0.00000 -0.41935
|
|
30 2S 0.00000 -0.28546 1.01287 0.00000 1.53504
|
|
31 3PX 0.00000 -0.04941 0.10111 0.00000 0.27088
|
|
32 3PY 0.00000 -0.01874 -0.11362 0.00000 -0.07255
|
|
33 3PZ 0.06585 0.00000 0.00000 -0.06212 0.00000
|
|
34 4 H 1S 0.00000 -0.38046 0.87503 0.00000 -0.61860
|
|
35 2S 0.00000 0.41915 -0.65712 0.00000 0.41093
|
|
36 3PX 0.00000 -0.04521 0.17487 0.00000 -0.20159
|
|
37 3PY 0.00000 -0.10961 -0.10091 0.00000 0.06816
|
|
38 3PZ -0.01118 0.00000 0.00000 0.02372 0.00000
|
|
39 5 H 1S -0.69238 -0.11500 0.12267 0.25261 -0.02490
|
|
40 2S -0.04337 0.01005 -0.61166 -1.51673 -0.47232
|
|
41 3PX -0.03944 0.01323 0.04244 0.12550 -0.03661
|
|
42 3PY -0.01328 -0.05580 0.05026 0.11827 0.02228
|
|
43 3PZ -0.00032 0.01915 0.10163 0.16991 0.05683
|
|
44 6 H 1S 0.69238 -0.11500 0.12267 -0.25261 -0.02490
|
|
45 2S 0.04337 0.01005 -0.61166 1.51673 -0.47232
|
|
46 3PX 0.03944 0.01323 0.04244 -0.12550 -0.03661
|
|
47 3PY 0.01328 -0.05580 0.05026 -0.11827 0.02228
|
|
48 3PZ -0.00032 -0.01915 -0.10163 0.16991 -0.05683
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.89880 1.11495 1.14936 1.16759 1.27519
|
|
1 1 C 1S 0.08492 -0.00406 0.00000 -0.09358 -0.01833
|
|
2 2S -0.66404 -0.10493 0.00000 -1.61326 -0.30941
|
|
3 3S 0.84568 0.03712 0.00000 4.65197 -0.37221
|
|
4 4PX -0.09790 -0.09212 0.00000 -0.02015 0.10097
|
|
5 4PY -0.18167 0.10856 0.00000 -0.25954 0.23763
|
|
6 4PZ 0.00000 0.00000 0.01461 0.00000 0.00000
|
|
7 5PX 0.13924 0.13756 0.00000 0.04250 -0.33256
|
|
8 5PY 0.42481 -0.02377 0.00000 0.37115 0.85985
|
|
9 5PZ 0.00000 0.00000 -0.10465 0.00000 0.00000
|
|
10 6D 0 0.12131 0.24888 0.00000 -0.01863 0.18879
|
|
11 6D+1 0.00000 0.00000 -0.32100 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.29823 0.00000 0.00000
|
|
13 6D+2 0.06407 -0.02935 0.00000 -0.03350 0.37988
|
|
14 6D-2 0.01138 -0.26713 0.00000 -0.13644 0.08460
|
|
15 2 O 1S -0.03555 -0.02311 0.00000 0.05048 -0.04564
|
|
16 2S 0.17863 -0.00304 0.00000 -0.27634 0.26058
|
|
17 3S 0.02528 0.49394 0.00000 -0.47649 0.14395
|
|
18 4PX 0.09233 -0.53013 0.00000 0.14715 0.02575
|
|
19 4PY 0.11862 -0.15124 0.00000 0.00326 -0.72628
|
|
20 4PZ 0.00000 0.00000 0.55844 0.00000 0.00000
|
|
21 5PX 0.01990 0.79410 0.00000 -0.32157 -0.26927
|
|
22 5PY 0.11259 0.09652 0.00000 -0.59881 1.63611
|
|
23 5PZ 0.00000 0.00000 -0.45633 0.00000 0.00000
|
|
24 6D 0 0.02279 -0.00057 0.00000 0.01716 0.02936
|
|
25 6D+1 0.00000 0.00000 -0.01292 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.02803 0.00000 0.00000
|
|
27 6D+2 -0.02576 0.02290 0.00000 0.03162 0.00424
|
|
28 6D-2 0.02073 0.00984 0.00000 0.02439 0.00362
|
|
29 3 H 1S 0.50816 -0.01372 0.00000 -0.56510 -0.18627
|
|
30 2S -0.33387 0.17166 0.00000 -0.80081 -0.25450
|
|
31 3PX -0.14470 0.09014 0.00000 -0.06021 -0.05743
|
|
32 3PY 0.01852 0.25249 0.00000 0.05392 -0.13952
|
|
33 3PZ 0.00000 0.00000 0.22769 0.00000 0.00000
|
|
34 4 H 1S -0.41533 -0.28692 0.00000 0.16567 0.03176
|
|
35 2S 0.53829 -0.32890 0.00000 -0.24518 0.84594
|
|
36 3PX -0.10861 0.28503 0.00000 0.02915 -0.20098
|
|
37 3PY 0.02285 0.00259 0.00000 0.23178 0.11045
|
|
38 3PZ 0.00000 0.00000 -0.00462 0.00000 0.00000
|
|
39 5 H 1S 0.62290 -0.05587 0.05523 -0.50101 -0.07688
|
|
40 2S -0.74482 -0.03939 0.07473 -0.79670 -0.10026
|
|
41 3PX 0.08482 -0.12184 -0.16400 0.00129 -0.00729
|
|
42 3PY 0.03136 -0.12689 0.23368 0.07350 -0.02234
|
|
43 3PZ 0.18718 0.13451 -0.02114 0.06445 -0.01550
|
|
44 6 H 1S 0.62290 -0.05587 -0.05523 -0.50101 -0.07688
|
|
45 2S -0.74482 -0.03939 -0.07473 -0.79670 -0.10026
|
|
46 3PX 0.08482 -0.12184 0.16400 0.00129 -0.00729
|
|
47 3PY 0.03136 -0.12689 -0.23368 0.07350 -0.02234
|
|
48 3PZ -0.18718 -0.13451 -0.02114 -0.06445 0.01550
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.32914 1.45143 1.59358 1.65877 1.67611
|
|
1 1 C 1S 0.00000 -0.04162 0.00000 0.01731 0.00000
|
|
2 2S 0.00000 -0.76738 0.00000 0.38677 0.00000
|
|
3 3S 0.00000 1.92637 0.00000 -0.52752 0.00000
|
|
4 4PX 0.00000 -0.08851 0.00000 0.01330 0.00000
|
|
5 4PY 0.00000 0.15888 0.00000 -0.15309 0.00000
|
|
6 4PZ 0.10886 0.00000 0.01202 0.00000 -0.00437
|
|
7 5PX 0.00000 -0.32330 0.00000 -0.27360 0.00000
|
|
8 5PY 0.00000 -0.33101 0.00000 -0.29772 0.00000
|
|
9 5PZ -0.65506 0.00000 0.47741 0.00000 0.00981
|
|
10 6D 0 0.00000 -0.04811 0.00000 -0.19927 0.00000
|
|
11 6D+1 -0.11324 0.00000 0.22127 0.00000 -0.00682
|
|
12 6D-1 0.44929 0.00000 -0.02646 0.00000 -0.00020
|
|
13 6D+2 0.00000 -0.07128 0.00000 -0.05581 0.00000
|
|
14 6D-2 0.00000 0.50930 0.00000 -0.03166 0.00000
|
|
15 2 O 1S 0.00000 -0.01868 0.00000 0.00382 0.00000
|
|
16 2S 0.00000 0.07595 0.00000 -0.16029 0.00000
|
|
17 3S 0.00000 0.00754 0.00000 0.31231 0.00000
|
|
18 4PX 0.00000 -0.41115 0.00000 -0.23450 0.00000
|
|
19 4PY 0.00000 0.05441 0.00000 -0.09609 0.00000
|
|
20 4PZ -0.72566 0.00000 0.22599 0.00000 -0.00305
|
|
21 5PX 0.00000 1.49739 0.00000 0.65965 0.00000
|
|
22 5PY 0.00000 -0.39173 0.00000 -0.49659 0.00000
|
|
23 5PZ 1.00055 0.00000 -0.80197 0.00000 0.01685
|
|
24 6D 0 0.00000 0.06502 0.00000 -0.01181 0.00000
|
|
25 6D+1 0.01537 0.00000 0.15108 0.00000 -0.00924
|
|
26 6D-1 -0.08057 0.00000 -0.01007 0.00000 0.00217
|
|
27 6D+2 0.00000 -0.02542 0.00000 -0.00851 0.00000
|
|
28 6D-2 0.00000 -0.08602 0.00000 0.08330 0.00000
|
|
29 3 H 1S 0.00000 -0.20865 0.00000 -0.01522 0.00000
|
|
30 2S 0.00000 -0.24940 0.00000 0.03263 0.00000
|
|
31 3PX 0.00000 -0.02816 0.00000 -0.16535 0.00000
|
|
32 3PY 0.00000 -0.10331 0.00000 -0.39180 0.00000
|
|
33 3PZ 0.08341 0.00000 0.10833 0.00000 0.58836
|
|
34 4 H 1S 0.00000 -0.84795 0.00000 -0.45647 0.00000
|
|
35 2S 0.00000 -0.35925 0.00000 -0.14435 0.00000
|
|
36 3PX 0.00000 0.07574 0.00000 0.34378 0.00000
|
|
37 3PY 0.00000 -0.42903 0.00000 0.56887 0.00000
|
|
38 3PZ 0.25720 0.00000 0.95644 0.00000 -0.03451
|
|
39 5 H 1S 0.01396 -0.28073 -0.18141 0.21893 -0.00171
|
|
40 2S 0.24476 -0.14812 -0.16863 0.15262 -0.00302
|
|
41 3PX -0.07420 0.11695 0.00712 -0.18492 0.52311
|
|
42 3PY 0.12365 0.03674 -0.11197 0.33492 0.04842
|
|
43 3PZ -0.03354 -0.06028 0.03673 -0.04160 -0.31042
|
|
44 6 H 1S -0.01396 -0.28073 0.18141 0.21893 0.00171
|
|
45 2S -0.24476 -0.14812 0.16863 0.15262 0.00302
|
|
46 3PX 0.07420 0.11695 -0.00712 -0.18492 -0.52311
|
|
47 3PY -0.12365 0.03674 0.11197 0.33492 -0.04842
|
|
48 3PZ -0.03354 0.06028 0.03673 0.04160 -0.31042
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.86375 1.90389 1.93416 1.94395 2.01049
|
|
1 1 C 1S 0.00000 0.00829 0.02052 0.00000 0.03621
|
|
2 2S 0.00000 -0.07571 0.00529 0.00000 0.33196
|
|
3 3S 0.00000 -0.03677 -0.46937 0.00000 -1.47114
|
|
4 4PX 0.00000 -0.08059 0.07269 0.00000 -0.10623
|
|
5 4PY 0.00000 0.09168 0.16635 0.00000 0.09785
|
|
6 4PZ -0.04964 0.00000 0.00000 -0.15477 0.00000
|
|
7 5PX 0.00000 1.02939 -0.74106 0.00000 -0.38278
|
|
8 5PY 0.00000 0.70771 0.96182 0.00000 0.34172
|
|
9 5PZ 1.14932 0.00000 0.00000 0.31143 0.00000
|
|
10 6D 0 0.00000 0.60024 -0.02529 0.00000 0.57191
|
|
11 6D+1 0.33843 0.00000 0.00000 0.48562 0.00000
|
|
12 6D-1 -0.14710 0.00000 0.00000 0.76788 0.00000
|
|
13 6D+2 0.00000 0.09907 0.80178 0.00000 0.20615
|
|
14 6D-2 0.00000 0.15727 -0.18793 0.00000 0.46530
|
|
15 2 O 1S 0.00000 -0.02156 -0.04131 0.00000 -0.01603
|
|
16 2S 0.00000 -0.08929 -0.30777 0.00000 -0.95197
|
|
17 3S 0.00000 0.69833 1.49697 0.00000 2.15070
|
|
18 4PX 0.00000 0.14543 -0.05561 0.00000 0.15920
|
|
19 4PY 0.00000 0.34978 0.39703 0.00000 -0.02876
|
|
20 4PZ 0.08229 0.00000 0.00000 0.16718 0.00000
|
|
21 5PX 0.00000 -0.36278 0.44566 0.00000 0.46449
|
|
22 5PY 0.00000 -0.01548 0.06515 0.00000 0.36670
|
|
23 5PZ -0.43418 0.00000 0.00000 0.05412 0.00000
|
|
24 6D 0 0.00000 0.01501 0.01521 0.00000 0.13816
|
|
25 6D+1 0.03415 0.00000 0.00000 -0.01230 0.00000
|
|
26 6D-1 0.09778 0.00000 0.00000 -0.15197 0.00000
|
|
27 6D+2 0.00000 0.00534 0.03478 0.00000 0.02014
|
|
28 6D-2 0.00000 0.00191 0.05944 0.00000 -0.02504
|
|
29 3 H 1S 0.00000 0.47816 -0.67176 0.00000 0.28081
|
|
30 2S 0.00000 0.17763 -0.06734 0.00000 -0.16495
|
|
31 3PX 0.00000 -0.34997 0.24054 0.00000 0.02153
|
|
32 3PY 0.00000 -0.43972 -0.35996 0.00000 0.52308
|
|
33 3PZ -0.48016 0.00000 0.00000 0.05065 0.00000
|
|
34 4 H 1S 0.00000 0.08073 -0.38961 0.00000 -0.55338
|
|
35 2S 0.00000 -0.07748 0.09124 0.00000 -0.07559
|
|
36 3PX 0.00000 0.01752 0.19045 0.00000 0.36087
|
|
37 3PY 0.00000 -0.06273 0.11823 0.00000 0.22271
|
|
38 3PZ 0.08725 0.00000 0.00000 -0.26692 0.00000
|
|
39 5 H 1S -0.39782 -0.45228 0.09787 -0.53843 -0.00252
|
|
40 2S -0.31408 -0.13504 0.00367 0.19469 0.28706
|
|
41 3PX -0.02798 -0.34167 0.19103 -0.08062 0.26366
|
|
42 3PY 0.47752 -0.17291 -0.23948 -0.39292 0.04561
|
|
43 3PZ -0.43883 0.00535 0.04139 -0.13552 -0.22269
|
|
44 6 H 1S 0.39782 -0.45228 0.09787 0.53843 -0.00252
|
|
45 2S 0.31408 -0.13504 0.00367 -0.19469 0.28706
|
|
46 3PX 0.02798 -0.34167 0.19103 0.08062 0.26366
|
|
47 3PY -0.47752 -0.17291 -0.23948 0.39292 0.04561
|
|
48 3PZ -0.43883 -0.00535 -0.04139 -0.13552 0.22269
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.13269 2.28936 2.35992 2.39750 2.50937
|
|
1 1 C 1S 0.02634 -0.00397 0.00000 0.01162 -0.00748
|
|
2 2S 0.04795 0.09582 0.00000 0.36693 -0.12046
|
|
3 3S -1.39412 -0.16056 0.00000 -0.76014 0.30046
|
|
4 4PX 0.04907 -0.02702 0.00000 0.01829 0.27410
|
|
5 4PY 0.32806 0.28930 0.00000 0.36105 0.07650
|
|
6 4PZ 0.00000 0.00000 -0.14175 0.00000 0.00000
|
|
7 5PX 0.63332 -0.16865 0.00000 0.24710 0.47390
|
|
8 5PY 0.22843 0.52439 0.00000 0.70197 -0.16406
|
|
9 5PZ 0.00000 0.00000 -0.66147 0.00000 0.00000
|
|
10 6D 0 0.25696 0.16636 0.00000 -0.65086 -0.22854
|
|
11 6D+1 0.00000 0.00000 0.93958 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.47468 0.00000 0.00000
|
|
13 6D+2 0.41429 -0.73760 0.00000 -0.01117 0.16135
|
|
14 6D-2 -0.44569 -0.42879 0.00000 0.43291 0.46781
|
|
15 2 O 1S -0.01266 -0.00375 0.00000 0.00734 -0.03201
|
|
16 2S -0.94041 -0.34690 0.00000 -1.14089 0.43934
|
|
17 3S 1.86805 0.89167 0.00000 1.62051 0.44025
|
|
18 4PX 0.08291 0.23327 0.00000 -0.10040 0.67039
|
|
19 4PY -0.07569 -0.33849 0.00000 -0.17539 -0.16678
|
|
20 4PZ 0.00000 0.00000 -0.12361 0.00000 0.00000
|
|
21 5PX -0.12815 -0.05176 0.00000 0.14349 0.18156
|
|
22 5PY 1.07344 0.36544 0.00000 0.52858 -0.16534
|
|
23 5PZ 0.00000 0.00000 0.22306 0.00000 0.00000
|
|
24 6D 0 0.12588 0.07117 0.00000 0.04236 0.10719
|
|
25 6D+1 0.00000 0.00000 0.08601 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.14360 0.00000 0.00000
|
|
27 6D+2 0.02014 -0.00943 0.00000 0.04365 -0.09935
|
|
28 6D-2 0.02023 0.10926 0.00000 -0.12123 -0.02546
|
|
29 3 H 1S 0.12631 0.10845 0.00000 -0.01345 0.18808
|
|
30 2S 0.54470 -0.18923 0.00000 0.12977 0.30564
|
|
31 3PX 0.05381 -0.27449 0.00000 -0.20010 0.31822
|
|
32 3PY -0.13643 -0.64587 0.00000 0.03717 0.16683
|
|
33 3PZ 0.00000 0.00000 0.94426 0.00000 0.00000
|
|
34 4 H 1S -0.14617 -0.12032 0.00000 -0.20656 -0.54831
|
|
35 2S -0.03375 -0.02197 0.00000 0.12628 -0.40678
|
|
36 3PX -0.11912 0.41293 0.00000 -0.26198 1.08463
|
|
37 3PY -0.67690 -0.20840 0.00000 0.09692 -0.34550
|
|
38 3PZ 0.00000 0.00000 -0.13751 0.00000 0.00000
|
|
39 5 H 1S 0.08411 -0.01276 0.01257 0.02934 -0.16387
|
|
40 2S -0.08743 -0.05316 0.32801 -0.14939 -0.13432
|
|
41 3PX -0.15101 0.50630 -0.49743 -0.22972 -0.25845
|
|
42 3PY 0.47554 -0.23849 0.25423 -0.38292 0.00104
|
|
43 3PZ 0.00090 0.00797 0.10132 0.53408 0.32305
|
|
44 6 H 1S 0.08411 -0.01276 -0.01257 0.02934 -0.16387
|
|
45 2S -0.08743 -0.05316 -0.32801 -0.14939 -0.13432
|
|
46 3PX -0.15101 0.50630 0.49743 -0.22972 -0.25845
|
|
47 3PY 0.47554 -0.23849 -0.25423 -0.38292 0.00104
|
|
48 3PZ -0.00090 -0.00797 0.10132 -0.53408 -0.32305
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.73916 2.74622 2.77059 3.30518 3.39843
|
|
1 1 C 1S 0.00000 -0.05277 0.01042 0.00000 0.00000
|
|
2 2S 0.00000 1.14991 -0.30746 0.00000 0.00000
|
|
3 3S 0.00000 1.83518 -0.38877 0.00000 0.00000
|
|
4 4PX 0.00000 0.31176 1.29548 0.00000 0.00000
|
|
5 4PY 0.00000 0.58774 -0.16429 0.00000 0.00000
|
|
6 4PZ 1.32565 0.00000 0.00000 -0.05830 0.24901
|
|
7 5PX 0.00000 0.18905 0.98408 0.00000 0.00000
|
|
8 5PY 0.00000 0.22587 -0.05534 0.00000 0.00000
|
|
9 5PZ 1.06944 0.00000 0.00000 -0.25041 0.04203
|
|
10 6D 0 0.00000 0.65605 0.82175 0.00000 0.00000
|
|
11 6D+1 1.03864 0.00000 0.00000 -0.27941 0.19510
|
|
12 6D-1 0.78595 0.00000 0.00000 0.35123 0.67323
|
|
13 6D+2 0.00000 0.35711 -0.85041 0.00000 0.00000
|
|
14 6D-2 0.00000 0.18869 0.59426 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00035 0.01258 0.00000 0.00000
|
|
16 2S 0.00000 0.40636 -0.12376 0.00000 0.00000
|
|
17 3S 0.00000 -0.60566 -0.20549 0.00000 0.00000
|
|
18 4PX 0.00000 -0.03629 -0.13536 0.00000 0.00000
|
|
19 4PY 0.00000 0.22538 0.00322 0.00000 0.00000
|
|
20 4PZ 0.05882 0.00000 0.00000 -0.04198 -0.00957
|
|
21 5PX 0.00000 -0.09877 -0.15427 0.00000 0.00000
|
|
22 5PY 0.00000 -0.26626 -0.10098 0.00000 0.00000
|
|
23 5PZ -0.07412 0.00000 0.00000 0.37183 0.07538
|
|
24 6D 0 0.00000 -0.03870 0.07596 0.00000 0.00000
|
|
25 6D+1 0.10743 0.00000 0.00000 0.91594 -0.49561
|
|
26 6D-1 -0.13599 0.00000 0.00000 0.46151 0.90713
|
|
27 6D+2 0.00000 -0.03860 -0.02330 0.00000 0.00000
|
|
28 6D-2 0.00000 -0.01880 -0.08921 0.00000 0.00000
|
|
29 3 H 1S 0.00000 -0.40789 1.62203 0.00000 0.00000
|
|
30 2S 0.00000 -0.21846 0.77082 0.00000 0.00000
|
|
31 3PX 0.00000 -0.48186 1.43342 0.00000 0.00000
|
|
32 3PY 0.00000 0.18095 -0.51096 0.00000 0.00000
|
|
33 3PZ -0.00645 0.00000 0.00000 -0.12011 -0.02122
|
|
34 4 H 1S 0.00000 0.10348 0.18208 0.00000 0.00000
|
|
35 2S 0.00000 0.06586 -0.00435 0.00000 0.00000
|
|
36 3PX 0.00000 -0.08205 -0.24593 0.00000 0.00000
|
|
37 3PY 0.00000 0.09835 0.19140 0.00000 0.00000
|
|
38 3PZ -0.13511 0.00000 0.00000 -0.43096 0.29123
|
|
39 5 H 1S -1.22989 -0.97099 -0.46111 0.06365 -0.34305
|
|
40 2S -0.64092 -0.44700 -0.23735 0.09935 -0.02157
|
|
41 3PX 0.49593 0.48920 0.18770 0.07941 0.15653
|
|
42 3PY 0.49150 0.50155 0.13582 -0.15144 -0.07273
|
|
43 3PZ 0.91338 0.78478 0.29707 -0.00599 0.24758
|
|
44 6 H 1S 1.22989 -0.97099 -0.46111 -0.06365 0.34305
|
|
45 2S 0.64092 -0.44700 -0.23735 -0.09935 0.02157
|
|
46 3PX -0.49593 0.48920 0.18770 -0.07941 -0.15653
|
|
47 3PY -0.49150 0.50155 0.13582 0.15144 0.07273
|
|
48 3PZ 0.91338 -0.78478 -0.29707 -0.00599 0.24758
|
|
46 47 48
|
|
V V V
|
|
Eigenvalues -- 3.43792 3.60097 4.08832
|
|
1 1 C 1S 0.02292 0.04362 0.00774
|
|
2 2S -0.23316 -0.15659 -0.01992
|
|
3 3S -0.59941 -0.73596 0.02570
|
|
4 4PX 0.13723 -0.05735 -0.03638
|
|
5 4PY 0.41697 0.42179 0.07942
|
|
6 4PZ 0.00000 0.00000 0.00000
|
|
7 5PX 0.07312 -0.12483 0.04699
|
|
8 5PY 0.26749 0.45275 0.15457
|
|
9 5PZ 0.00000 0.00000 0.00000
|
|
10 6D 0 0.28386 0.24325 -0.04163
|
|
11 6D+1 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000
|
|
13 6D+2 0.18967 0.41588 0.18349
|
|
14 6D-2 0.50313 -0.39281 0.06787
|
|
15 2 O 1S -0.03133 -0.03047 0.03628
|
|
16 2S -0.47905 -0.37811 0.04774
|
|
17 3S 1.34747 1.22299 -1.28751
|
|
18 4PX 0.05424 0.07444 -0.37001
|
|
19 4PY -0.05876 0.01435 0.12975
|
|
20 4PZ 0.00000 0.00000 0.00000
|
|
21 5PX 0.42644 -0.11658 -1.03171
|
|
22 5PY 0.66051 0.55456 0.46844
|
|
23 5PZ 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.81017 -0.45534 0.57804
|
|
25 6D+1 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.09418 -0.77608 -0.94033
|
|
28 6D-2 0.64391 -0.66406 0.63558
|
|
29 3 H 1S 0.27246 -0.16951 -0.10616
|
|
30 2S 0.11412 -0.04300 -0.08120
|
|
31 3PX 0.24193 -0.13855 -0.06987
|
|
32 3PY 0.11575 -0.09974 0.13722
|
|
33 3PZ 0.00000 0.00000 0.00000
|
|
34 4 H 1S -0.44327 -0.13436 1.61759
|
|
35 2S 0.01952 0.12916 0.33230
|
|
36 3PX 0.06598 0.19185 -1.03591
|
|
37 3PY -0.35869 0.25753 0.31741
|
|
38 3PZ 0.00000 0.00000 0.00000
|
|
39 5 H 1S -0.14385 0.08616 -0.01014
|
|
40 2S 0.00199 0.04827 -0.04484
|
|
41 3PX 0.01126 0.03823 -0.05171
|
|
42 3PY 0.02084 0.04748 -0.04892
|
|
43 3PZ 0.11240 -0.11294 0.03458
|
|
44 6 H 1S -0.14385 0.08616 -0.01014
|
|
45 2S 0.00199 0.04827 -0.04484
|
|
46 3PX 0.01126 0.03823 -0.05171
|
|
47 3PY 0.02084 0.04748 -0.04892
|
|
48 3PZ -0.11240 0.11294 -0.03458
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02879
|
|
2 2S -0.05273 0.14615
|
|
3 3S -0.04687 0.08192 0.04910
|
|
4 4PX 0.00047 -0.00280 0.00696 0.19496
|
|
5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651
|
|
8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734
|
|
14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225
|
|
15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843
|
|
16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919
|
|
17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896
|
|
18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847
|
|
19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705
|
|
22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591
|
|
28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410
|
|
29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831
|
|
30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900
|
|
31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384
|
|
32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847
|
|
35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952
|
|
36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390
|
|
37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
|
|
40 2S -0.00325 0.00857 0.00838 0.03485 0.01939
|
|
41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
|
|
42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
|
|
43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430
|
|
44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
|
|
45 2S -0.00325 0.00857 0.00838 0.03485 0.01939
|
|
46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
|
|
47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
|
|
48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430
|
|
6 7 8 9 10
|
|
6 4PZ 0.19017
|
|
7 5PX 0.00000 0.03923
|
|
8 5PY 0.00000 -0.00599 0.01767
|
|
9 5PZ 0.07571 0.00000 0.00000 0.03039
|
|
10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117
|
|
11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000
|
|
12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000
|
|
13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112
|
|
14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049
|
|
15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259
|
|
16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516
|
|
17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387
|
|
18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206
|
|
19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277
|
|
20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000
|
|
21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228
|
|
22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850
|
|
23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000
|
|
24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034
|
|
25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000
|
|
26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000
|
|
27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044
|
|
28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015
|
|
29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496
|
|
30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209
|
|
31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024
|
|
32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035
|
|
33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000
|
|
34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009
|
|
35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063
|
|
36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004
|
|
37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047
|
|
38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000
|
|
39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551
|
|
40 2S 0.06407 0.01397 0.00433 0.02455 0.00261
|
|
41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007
|
|
42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014
|
|
43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040
|
|
44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551
|
|
45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261
|
|
46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007
|
|
47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014
|
|
48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040
|
|
11 12 13 14 15
|
|
11 6D+1 0.00052
|
|
12 6D-1 0.00049 0.00168
|
|
13 6D+2 0.00000 0.00000 0.00260
|
|
14 6D-2 0.00000 0.00000 -0.00015 0.00129
|
|
15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286
|
|
16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711
|
|
17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566
|
|
18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886
|
|
19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252
|
|
20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084
|
|
22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890
|
|
23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027
|
|
25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087
|
|
28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083
|
|
29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627
|
|
30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343
|
|
31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002
|
|
32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035
|
|
33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458
|
|
35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153
|
|
36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749
|
|
37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143
|
|
38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125
|
|
40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221
|
|
41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009
|
|
42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063
|
|
43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019
|
|
44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125
|
|
45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221
|
|
46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009
|
|
47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063
|
|
48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019
|
|
16 17 18 19 20
|
|
16 2S 0.21795
|
|
17 3S 0.23596 0.27824
|
|
18 4PX -0.03993 -0.12071 0.28768
|
|
19 4PY -0.02761 -0.05211 0.03298 0.25945
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455
|
|
21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000
|
|
22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350
|
|
24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695
|
|
27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000
|
|
28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000
|
|
29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000
|
|
30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000
|
|
31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000
|
|
32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000
|
|
35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000
|
|
36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000
|
|
37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981
|
|
39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937
|
|
40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981
|
|
41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017
|
|
42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075
|
|
43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033
|
|
44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937
|
|
45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981
|
|
46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017
|
|
47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075
|
|
48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033
|
|
21 22 23 24 25
|
|
21 5PX 0.10422
|
|
22 5PY 0.04831 0.11171
|
|
23 5PZ 0.00000 0.00000 0.24427
|
|
24 6D 0 -0.00409 -0.00413 0.00000 0.00026
|
|
25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019
|
|
26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016
|
|
27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000
|
|
28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000
|
|
29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000
|
|
30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000
|
|
31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000
|
|
32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001
|
|
34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000
|
|
35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000
|
|
36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000
|
|
37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000
|
|
38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043
|
|
39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064
|
|
40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076
|
|
41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000
|
|
42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001
|
|
43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001
|
|
44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064
|
|
45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076
|
|
46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000
|
|
47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001
|
|
48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001
|
|
26 27 28 29 30
|
|
26 6D-1 0.00020
|
|
27 6D+2 0.00000 0.00071
|
|
28 6D-2 0.00000 -0.00019 0.00032
|
|
29 3 H 1S 0.00000 0.00057 -0.00378 0.19306
|
|
30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524
|
|
31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402
|
|
32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143
|
|
33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404
|
|
35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016
|
|
36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168
|
|
37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050
|
|
38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760
|
|
40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142
|
|
41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149
|
|
42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044
|
|
43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116
|
|
44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760
|
|
45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142
|
|
46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149
|
|
47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044
|
|
48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116
|
|
31 32 33 34 35
|
|
31 3PX 0.00114
|
|
32 3PY -0.00027 0.00015
|
|
33 3PZ 0.00000 0.00000 0.00020
|
|
34 4 H 1S -0.00011 -0.00083 0.00000 0.19247
|
|
35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086
|
|
36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435
|
|
37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133
|
|
38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326
|
|
40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321
|
|
41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046
|
|
42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052
|
|
43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019
|
|
44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326
|
|
45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321
|
|
46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046
|
|
47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052
|
|
48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019
|
|
36 37 38 39 40
|
|
36 3PX 0.00323
|
|
37 3PY -0.00111 0.00100
|
|
38 3PZ 0.00000 0.00000 0.00097
|
|
39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498
|
|
40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610
|
|
41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187
|
|
42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180
|
|
43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384
|
|
44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618
|
|
45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469
|
|
46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202
|
|
47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116
|
|
48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048
|
|
41 42 43 44 45
|
|
41 3PX 0.00037
|
|
42 3PY 0.00019 0.00023
|
|
43 3PZ 0.00035 0.00032 0.00089
|
|
44 6 H 1S 0.00268 0.00127 -0.00404 0.19498
|
|
45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610
|
|
46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187
|
|
47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180
|
|
48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384
|
|
46 47 48
|
|
46 3PX 0.00037
|
|
47 3PY 0.00019 0.00023
|
|
48 3PZ -0.00035 -0.00032 0.00089
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02879
|
|
2 2S -0.05273 0.14615
|
|
3 3S -0.04687 0.08192 0.04910
|
|
4 4PX 0.00047 -0.00280 0.00696 0.19496
|
|
5 4PY -0.00542 0.00751 0.01886 0.00125 0.14601
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.00222 0.00390 0.00514 0.08631 -0.00651
|
|
8 5PY -0.00577 0.00998 0.00931 -0.00976 0.04845
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00100 -0.00230 0.00031 0.00744 0.01082
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00108 -0.00234 0.00036 -0.00723 0.01734
|
|
14 6D-2 0.00035 -0.00089 0.00049 0.00606 0.00225
|
|
15 2 O 1S 0.00272 -0.00371 0.00774 -0.00183 0.01843
|
|
16 2S -0.00350 0.00376 -0.01338 0.00349 -0.03919
|
|
17 3S -0.00179 -0.00265 -0.01417 0.00858 -0.02896
|
|
18 4PX -0.00123 0.00387 -0.00671 -0.00339 -0.00847
|
|
19 4PY -0.03148 0.07032 0.02691 0.00429 -0.16602
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00359 0.00858 -0.00030 -0.01249 -0.01705
|
|
22 5PY -0.01986 0.04303 0.01509 -0.00418 -0.10605
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00150 -0.00275 -0.00101 0.00076 0.00311
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00237 -0.00468 -0.00242 -0.00073 0.00591
|
|
28 6D-2 -0.00077 0.00171 0.00084 0.00456 -0.00410
|
|
29 3 H 1S -0.03590 0.07570 0.03821 -0.16823 0.03831
|
|
30 2S -0.00504 0.01365 0.00505 -0.06402 0.00900
|
|
31 3PX -0.00483 0.00950 0.00529 -0.00939 0.00384
|
|
32 3PY 0.00123 -0.00233 -0.00088 0.00366 0.00211
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00698 -0.01541 -0.01771 -0.01453 0.02847
|
|
35 2S 0.00160 -0.00310 -0.00221 -0.01596 0.01952
|
|
36 3PX -0.00099 0.00233 0.00262 -0.00051 -0.00390
|
|
37 3PY -0.00018 0.00109 -0.00046 0.00182 -0.00554
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
|
|
40 2S -0.00325 0.00857 0.00838 0.03485 0.01939
|
|
41 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
|
|
42 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
|
|
43 3PZ 0.00414 -0.00795 -0.00510 -0.00626 -0.00430
|
|
44 6 H 1S -0.03540 0.07172 0.04882 0.07814 0.05244
|
|
45 2S -0.00325 0.00857 0.00838 0.03485 0.01939
|
|
46 3PX 0.00235 -0.00460 -0.00260 0.00282 -0.00175
|
|
47 3PY 0.00190 -0.00363 -0.00192 -0.00192 0.00183
|
|
48 3PZ -0.00414 0.00795 0.00510 0.00626 0.00430
|
|
6 7 8 9 10
|
|
6 4PZ 0.19017
|
|
7 5PX 0.00000 0.03923
|
|
8 5PY 0.00000 -0.00599 0.01767
|
|
9 5PZ 0.07571 0.00000 0.00000 0.03039
|
|
10 6D 0 0.00000 0.00266 0.00295 0.00000 0.00117
|
|
11 6D+1 0.00994 0.00000 0.00000 0.00393 0.00000
|
|
12 6D-1 0.00783 0.00000 0.00000 0.00254 0.00000
|
|
13 6D+2 0.00000 -0.00395 0.00598 0.00000 0.00112
|
|
14 6D-2 0.00000 0.00188 -0.00038 0.00000 0.00049
|
|
15 2 O 1S 0.00000 0.00027 0.00321 0.00000 0.00259
|
|
16 2S 0.00000 -0.00098 -0.00922 0.00000 -0.00516
|
|
17 3S 0.00000 -0.00267 -0.00960 0.00000 -0.00387
|
|
18 4PX 0.00000 0.01005 0.00999 0.00000 -0.00206
|
|
19 4PY 0.00000 0.01481 -0.05248 0.00000 -0.01277
|
|
20 4PZ -0.00166 0.00000 0.00000 0.00925 0.00000
|
|
21 5PX 0.00000 0.00244 0.00194 0.00000 -0.00228
|
|
22 5PY 0.00000 0.00755 -0.03195 0.00000 -0.00850
|
|
23 5PZ -0.01719 0.00000 0.00000 0.00083 0.00000
|
|
24 6D 0 0.00000 -0.00015 0.00058 0.00000 0.00034
|
|
25 6D+1 0.00024 0.00000 0.00000 0.00031 0.00000
|
|
26 6D-1 0.00393 0.00000 0.00000 0.00174 0.00000
|
|
27 6D+2 0.00000 -0.00049 0.00218 0.00000 0.00044
|
|
28 6D-2 0.00000 0.00245 -0.00145 0.00000 -0.00015
|
|
29 3 H 1S 0.00000 -0.07267 0.02620 0.00000 -0.00496
|
|
30 2S 0.00000 -0.02728 0.00810 0.00000 -0.00209
|
|
31 3PX 0.00000 -0.00404 0.00220 0.00000 -0.00024
|
|
32 3PY 0.00000 0.00136 0.00031 0.00000 0.00035
|
|
33 3PZ 0.00621 0.00000 0.00000 0.00246 0.00000
|
|
34 4 H 1S 0.00000 -0.00202 0.02061 0.00000 -0.00009
|
|
35 2S 0.00000 -0.00667 0.00919 0.00000 0.00063
|
|
36 3PX 0.00000 -0.00043 -0.00251 0.00000 -0.00004
|
|
37 3PY 0.00000 0.00163 -0.00116 0.00000 -0.00047
|
|
38 3PZ -0.00048 0.00000 0.00000 0.00029 0.00000
|
|
39 5 H 1S 0.14274 0.03422 0.01643 0.05590 0.00551
|
|
40 2S 0.06407 0.01397 0.00433 0.02455 0.00261
|
|
41 3PX -0.00573 0.00113 -0.00099 -0.00228 0.00007
|
|
42 3PY -0.00418 -0.00108 0.00051 -0.00165 0.00014
|
|
43 3PZ -0.00509 -0.00284 -0.00151 -0.00204 -0.00040
|
|
44 6 H 1S -0.14274 0.03422 0.01643 -0.05590 0.00551
|
|
45 2S -0.06407 0.01397 0.00433 -0.02455 0.00261
|
|
46 3PX 0.00573 0.00113 -0.00099 0.00228 0.00007
|
|
47 3PY 0.00418 -0.00108 0.00051 0.00165 0.00014
|
|
48 3PZ -0.00509 0.00284 0.00151 -0.00204 0.00040
|
|
11 12 13 14 15
|
|
11 6D+1 0.00052
|
|
12 6D-1 0.00049 0.00168
|
|
13 6D+2 0.00000 0.00000 0.00260
|
|
14 6D-2 0.00000 0.00000 -0.00015 0.00129
|
|
15 2 O 1S 0.00000 0.00000 0.00528 -0.00077 1.04286
|
|
16 2S 0.00000 0.00000 -0.01076 0.00172 -0.08711
|
|
17 3S 0.00000 0.00000 -0.01082 0.00691 -0.11566
|
|
18 4PX 0.00000 0.00000 0.00260 -0.01768 0.01886
|
|
19 4PY 0.00000 0.00000 -0.01957 -0.00404 0.01252
|
|
20 4PZ -0.00142 -0.02354 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00103 -0.01080 0.02084
|
|
22 5PY 0.00000 0.00000 -0.01176 -0.00469 0.00890
|
|
23 5PZ -0.00193 -0.01889 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00034 0.00046 0.00027
|
|
25 6D+1 -0.00002 -0.00050 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00018 -0.00024 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00091 -0.00044 0.00087
|
|
28 6D-2 0.00000 0.00000 -0.00059 -0.00011 0.00083
|
|
29 3 H 1S 0.00000 0.00000 0.00965 -0.00666 0.00627
|
|
30 2S 0.00000 0.00000 0.00358 -0.00357 0.00343
|
|
31 3PX 0.00000 0.00000 0.00058 -0.00024 0.00002
|
|
32 3PY 0.00000 0.00000 0.00015 0.00026 0.00035
|
|
33 3PZ 0.00033 0.00030 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00000 0.00451 -0.01240 -0.02458
|
|
35 2S 0.00000 0.00000 0.00333 -0.00279 0.00153
|
|
36 3PX 0.00000 0.00000 -0.00027 0.00115 0.00749
|
|
37 3PY 0.00000 0.00000 -0.00067 -0.00091 -0.00143
|
|
38 3PZ -0.00009 -0.00117 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00759 0.00809 0.00145 0.00353 0.00125
|
|
40 2S 0.00348 0.00492 0.00041 0.00251 -0.00221
|
|
41 3PX -0.00030 -0.00024 -0.00022 0.00014 -0.00009
|
|
42 3PY -0.00022 -0.00021 0.00038 -0.00001 0.00063
|
|
43 3PZ -0.00026 -0.00019 -0.00007 -0.00023 0.00019
|
|
44 6 H 1S -0.00759 -0.00809 0.00145 0.00353 0.00125
|
|
45 2S -0.00348 -0.00492 0.00041 0.00251 -0.00221
|
|
46 3PX 0.00030 0.00024 -0.00022 0.00014 -0.00009
|
|
47 3PY 0.00022 0.00021 0.00038 -0.00001 0.00063
|
|
48 3PZ -0.00026 -0.00019 0.00007 0.00023 -0.00019
|
|
16 17 18 19 20
|
|
16 2S 0.21795
|
|
17 3S 0.23596 0.27824
|
|
18 4PX -0.03993 -0.12071 0.28768
|
|
19 4PY -0.02761 -0.05211 0.03298 0.25945
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40455
|
|
21 5PX -0.04690 -0.09661 0.16852 0.04609 0.00000
|
|
22 5PY -0.02420 -0.04874 0.05262 0.16737 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31350
|
|
24 6D 0 -0.00029 0.00176 -0.00633 -0.00545 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00870
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00695
|
|
27 6D+2 -0.00129 -0.00305 0.00840 -0.00946 0.00000
|
|
28 6D-2 -0.00204 -0.00327 0.00324 0.00713 0.00000
|
|
29 3 H 1S -0.01576 -0.02806 0.02876 -0.00747 0.00000
|
|
30 2S -0.00806 -0.01725 0.02810 -0.00317 0.00000
|
|
31 3PX -0.00042 -0.00056 -0.00068 0.00017 0.00000
|
|
32 3PY -0.00043 0.00039 -0.00196 -0.00368 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
34 4 H 1S 0.05064 0.00067 0.20146 -0.05928 0.00000
|
|
35 2S -0.00327 -0.01363 0.04188 -0.02503 0.00000
|
|
36 3PX -0.01429 -0.01001 -0.01967 0.01095 0.00000
|
|
37 3PY 0.00260 -0.00162 0.01459 0.00704 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.01981
|
|
39 5 H 1S -0.00521 0.00076 -0.01476 -0.02115 -0.03937
|
|
40 2S 0.00438 0.01200 -0.02119 -0.02015 -0.03981
|
|
41 3PX 0.00036 0.00073 -0.00087 -0.00038 0.00017
|
|
42 3PY -0.00091 -0.00068 -0.00013 -0.00409 0.00075
|
|
43 3PZ -0.00011 -0.00034 0.00047 0.00077 -0.00033
|
|
44 6 H 1S -0.00521 0.00076 -0.01476 -0.02115 0.03937
|
|
45 2S 0.00438 0.01200 -0.02119 -0.02015 0.03981
|
|
46 3PX 0.00036 0.00073 -0.00087 -0.00038 -0.00017
|
|
47 3PY -0.00091 -0.00068 -0.00013 -0.00409 -0.00075
|
|
48 3PZ 0.00011 0.00034 -0.00047 -0.00077 -0.00033
|
|
21 22 23 24 25
|
|
21 5PX 0.10422
|
|
22 5PY 0.04831 0.11171
|
|
23 5PZ 0.00000 0.00000 0.24427
|
|
24 6D 0 -0.00409 -0.00413 0.00000 0.00026
|
|
25 6D+1 0.00000 0.00000 0.00672 0.00000 0.00019
|
|
26 6D-1 0.00000 0.00000 0.00505 0.00000 0.00016
|
|
27 6D+2 0.00396 -0.00499 0.00000 0.00003 0.00000
|
|
28 6D-2 0.00246 0.00472 0.00000 -0.00017 0.00000
|
|
29 3 H 1S 0.02606 0.00311 0.00000 -0.00179 0.00000
|
|
30 2S 0.01972 0.00308 0.00000 -0.00087 0.00000
|
|
31 3PX 0.00018 0.00022 0.00000 -0.00012 0.00000
|
|
32 3PY -0.00161 -0.00264 0.00000 0.00014 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00113 0.00000 -0.00001
|
|
34 4 H 1S 0.10289 -0.01554 0.00000 -0.00350 0.00000
|
|
35 2S 0.02223 -0.01073 0.00000 -0.00047 0.00000
|
|
36 3PX -0.00851 0.00493 0.00000 0.00031 0.00000
|
|
37 3PY 0.00850 0.00595 0.00000 -0.00044 0.00000
|
|
38 3PZ 0.00000 0.00000 0.01539 0.00000 0.00043
|
|
39 5 H 1S -0.01418 -0.01861 -0.04244 0.00027 -0.00064
|
|
40 2S -0.01618 -0.01642 -0.03620 0.00079 -0.00076
|
|
41 3PX -0.00071 -0.00037 0.00061 0.00008 0.00000
|
|
42 3PY -0.00027 -0.00248 0.00093 0.00011 0.00001
|
|
43 3PZ 0.00070 0.00086 0.00017 0.00003 -0.00001
|
|
44 6 H 1S -0.01418 -0.01861 0.04244 0.00027 0.00064
|
|
45 2S -0.01618 -0.01642 0.03620 0.00079 0.00076
|
|
46 3PX -0.00071 -0.00037 -0.00061 0.00008 0.00000
|
|
47 3PY -0.00027 -0.00248 -0.00093 0.00011 -0.00001
|
|
48 3PZ -0.00070 -0.00086 0.00017 -0.00003 -0.00001
|
|
26 27 28 29 30
|
|
26 6D-1 0.00020
|
|
27 6D+2 0.00000 0.00071
|
|
28 6D-2 0.00000 -0.00019 0.00032
|
|
29 3 H 1S 0.00000 0.00057 -0.00378 0.19306
|
|
30 2S 0.00000 0.00103 -0.00130 0.06624 0.02524
|
|
31 3PX 0.00000 -0.00015 -0.00022 0.01356 0.00402
|
|
32 3PY 0.00000 0.00010 -0.00002 -0.00392 -0.00143
|
|
33 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00890 -0.00051 0.02978 0.02404
|
|
35 2S 0.00000 0.00241 -0.00066 0.02077 0.01016
|
|
36 3PX 0.00000 -0.00103 0.00018 -0.00108 -0.00168
|
|
37 3PY 0.00000 0.00019 0.00032 -0.00111 0.00050
|
|
38 3PZ 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00229 -0.00096 0.00115 -0.02018 -0.01760
|
|
40 2S 0.00065 -0.00019 0.00010 -0.02277 -0.01142
|
|
41 3PX -0.00012 0.00005 0.00005 -0.00517 -0.00149
|
|
42 3PY -0.00007 0.00021 -0.00014 0.00032 0.00044
|
|
43 3PZ -0.00011 0.00012 -0.00012 0.00045 0.00116
|
|
44 6 H 1S -0.00229 -0.00096 0.00115 -0.02018 -0.01760
|
|
45 2S -0.00065 -0.00019 0.00010 -0.02277 -0.01142
|
|
46 3PX 0.00012 0.00005 0.00005 -0.00517 -0.00149
|
|
47 3PY 0.00007 0.00021 -0.00014 0.00032 0.00044
|
|
48 3PZ -0.00011 -0.00012 0.00012 -0.00045 -0.00116
|
|
31 32 33 34 35
|
|
31 3PX 0.00114
|
|
32 3PY -0.00027 0.00015
|
|
33 3PZ 0.00000 0.00000 0.00020
|
|
34 4 H 1S -0.00011 -0.00083 0.00000 0.19247
|
|
35 2S 0.00090 -0.00021 0.00000 0.03981 0.01086
|
|
36 3PX 0.00011 0.00002 0.00000 -0.02336 -0.00435
|
|
37 3PY -0.00019 -0.00015 0.00000 0.01011 0.00133
|
|
38 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
39 5 H 1S 0.00209 0.00113 0.00473 -0.01154 -0.00326
|
|
40 2S -0.00059 0.00091 0.00216 -0.01124 -0.00321
|
|
41 3PX -0.00046 0.00011 -0.00019 -0.00064 -0.00046
|
|
42 3PY -0.00010 0.00005 -0.00014 0.00089 0.00052
|
|
43 3PZ -0.00031 -0.00005 -0.00017 0.00045 0.00019
|
|
44 6 H 1S 0.00209 0.00113 -0.00473 -0.01154 -0.00326
|
|
45 2S -0.00059 0.00091 -0.00216 -0.01124 -0.00321
|
|
46 3PX -0.00046 0.00011 0.00019 -0.00064 -0.00046
|
|
47 3PY -0.00010 0.00005 0.00014 0.00089 0.00052
|
|
48 3PZ 0.00031 0.00005 -0.00017 -0.00045 -0.00019
|
|
36 37 38 39 40
|
|
36 3PX 0.00323
|
|
37 3PY -0.00111 0.00100
|
|
38 3PZ 0.00000 0.00000 0.00097
|
|
39 5 H 1S 0.00024 -0.00115 -0.00223 0.19498
|
|
40 2S 0.00039 -0.00122 -0.00208 0.07739 0.03610
|
|
41 3PX 0.00003 0.00001 0.00002 -0.00594 -0.00187
|
|
42 3PY -0.00009 -0.00012 0.00005 -0.00514 -0.00180
|
|
43 3PZ 0.00004 0.00003 -0.00001 -0.01162 -0.00384
|
|
44 6 H 1S 0.00024 -0.00115 0.00223 -0.02650 -0.02618
|
|
45 2S 0.00039 -0.00122 0.00208 -0.02618 -0.01469
|
|
46 3PX 0.00003 0.00001 -0.00002 0.00268 0.00202
|
|
47 3PY -0.00009 -0.00012 -0.00005 0.00127 0.00116
|
|
48 3PZ -0.00004 -0.00003 -0.00001 0.00404 0.00048
|
|
41 42 43 44 45
|
|
41 3PX 0.00037
|
|
42 3PY 0.00019 0.00023
|
|
43 3PZ 0.00035 0.00032 0.00089
|
|
44 6 H 1S 0.00268 0.00127 -0.00404 0.19498
|
|
45 2S 0.00202 0.00116 -0.00048 0.07739 0.03610
|
|
46 3PX 0.00003 -0.00006 0.00005 -0.00594 -0.00187
|
|
47 3PY -0.00006 0.00005 0.00010 -0.00514 -0.00180
|
|
48 3PZ -0.00005 -0.00010 -0.00061 0.01162 0.00384
|
|
46 47 48
|
|
46 3PX 0.00037
|
|
47 3PY 0.00019 0.00023
|
|
48 3PZ -0.00035 -0.00032 0.00089
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05758
|
|
2 2S -0.02174 0.29230
|
|
3 3S -0.01684 0.13114 0.09819
|
|
4 4PX 0.00000 0.00000 0.00000 0.38992
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.29201
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09162 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05143
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 -0.00007 0.00059 0.00000 -0.00074
|
|
16 2S -0.00001 0.00069 -0.00591 0.00000 0.01242
|
|
17 3S -0.00013 -0.00134 -0.01245 0.00000 0.01604
|
|
18 4PX 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
19 4PY -0.00029 0.01689 0.00662 0.00000 0.06254
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.00494 0.00000
|
|
22 5PY -0.00428 0.04149 0.01428 0.00000 0.07132
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00001 0.00036 0.00005 0.00000 0.00056
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00004 0.00105 0.00022 0.00000 0.00185
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000
|
|
29 3 H 1S -0.00372 0.05094 0.03497 0.12627 0.00876
|
|
30 2S -0.00090 0.01288 0.00742 0.02564 0.00110
|
|
31 3PX -0.00091 0.00730 0.00247 0.00673 0.00135
|
|
32 3PY -0.00007 0.00054 0.00013 0.00129 0.00070
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00002 -0.00110 -0.00538 -0.00082 -0.00301
|
|
35 2S 0.00010 -0.00119 -0.00172 -0.00221 -0.00506
|
|
36 3PX 0.00000 -0.00010 -0.00032 0.00001 -0.00031
|
|
37 3PY 0.00000 0.00009 -0.00011 0.00015 0.00071
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577
|
|
40 2S -0.00058 0.00804 0.01226 0.00642 0.00314
|
|
41 3PX -0.00020 0.00161 0.00056 0.00053 0.00037
|
|
42 3PY -0.00014 0.00112 0.00036 0.00041 0.00045
|
|
43 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170
|
|
44 6 H 1S -0.00359 0.04762 0.04440 0.02673 0.01577
|
|
45 2S -0.00058 0.00804 0.01226 0.00642 0.00314
|
|
46 3PX -0.00020 0.00161 0.00056 0.00053 0.00037
|
|
47 3PY -0.00014 0.00112 0.00036 0.00041 0.00045
|
|
48 3PZ -0.00064 0.00513 0.00202 0.00281 0.00170
|
|
6 7 8 9 10
|
|
6 4PZ 0.38034
|
|
7 5PX 0.00000 0.07845
|
|
8 5PY 0.00000 0.00000 0.03534
|
|
9 5PZ 0.08037 0.00000 0.00000 0.06078
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00233
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 O 1S 0.00000 0.00000 -0.00051 0.00000 -0.00014
|
|
16 2S 0.00000 0.00000 0.00744 0.00000 0.00149
|
|
17 3S 0.00000 0.00000 0.01185 0.00000 0.00103
|
|
18 4PX 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.00000 0.01099 0.00000 0.00349
|
|
20 4PZ -0.00014 0.00000 0.00000 0.00212 0.00000
|
|
21 5PX 0.00000 0.00217 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.01136 0.00000 0.00094
|
|
23 5PZ -0.00679 0.00000 0.00000 0.00074 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00067 0.00000 0.00000 0.00028 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00005
|
|
28 6D-2 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
29 3 H 1S 0.00000 0.07840 0.00861 0.00000 0.00200
|
|
30 2S 0.00000 0.02781 0.00252 0.00000 0.00016
|
|
31 3PX 0.00000 -0.00004 0.00038 0.00000 0.00004
|
|
32 3PY 0.00000 0.00024 0.00017 0.00000 0.00002
|
|
33 3PZ 0.00273 0.00000 0.00000 0.00143 0.00000
|
|
34 4 H 1S 0.00000 -0.00066 -0.01251 0.00000 0.00001
|
|
35 2S 0.00000 -0.00320 -0.00825 0.00000 -0.00006
|
|
36 3PX 0.00000 -0.00002 -0.00065 0.00000 0.00000
|
|
37 3PY 0.00000 0.00042 0.00035 0.00000 0.00007
|
|
38 3PZ -0.00001 0.00000 0.00000 0.00005 0.00000
|
|
39 5 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215
|
|
40 2S 0.02175 0.00657 0.00179 0.02125 0.00020
|
|
41 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003
|
|
42 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006
|
|
43 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011
|
|
44 6 H 1S 0.08993 0.01698 0.00717 0.05109 0.00215
|
|
45 2S 0.02175 0.00657 0.00179 0.02125 0.00020
|
|
46 3PX 0.00257 0.00052 0.00011 0.00051 -0.00003
|
|
47 3PY 0.00165 0.00011 0.00025 0.00032 -0.00006
|
|
48 3PZ 0.00200 0.00063 0.00030 -0.00034 -0.00011
|
|
11 12 13 14 15
|
|
11 6D+1 0.00105
|
|
12 6D-1 0.00000 0.00337
|
|
13 6D+2 0.00000 0.00000 0.00520
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00257
|
|
15 2 O 1S 0.00000 0.00000 -0.00050 0.00000 2.08571
|
|
16 2S 0.00000 0.00000 0.00538 0.00000 -0.03923
|
|
17 3S 0.00000 0.00000 0.00497 0.00000 -0.04252
|
|
18 4PX 0.00000 0.00000 0.00000 0.00503 0.00000
|
|
19 4PY 0.00000 0.00000 0.00926 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00670 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 0.00664 0.00000
|
|
22 5PY 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
23 5PZ 0.00000 0.01162 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
29 3 H 1S 0.00000 0.00000 0.00560 0.00260 0.00001
|
|
30 2S 0.00000 0.00000 0.00041 0.00027 0.00011
|
|
31 3PX 0.00000 0.00000 0.00005 0.00009 0.00000
|
|
32 3PY 0.00000 0.00000 -0.00008 -0.00017 0.00000
|
|
33 3PZ -0.00028 0.00008 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00000 -0.00046 0.00191 -0.00242
|
|
35 2S 0.00000 0.00000 -0.00032 0.00040 0.00020
|
|
36 3PX 0.00000 0.00000 -0.00004 0.00008 -0.00148
|
|
37 3PY 0.00000 0.00000 0.00007 0.00021 -0.00009
|
|
38 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000
|
|
40 2S 0.00034 0.00042 0.00000 0.00012 -0.00006
|
|
41 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000
|
|
42 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
|
|
43 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000
|
|
44 6 H 1S 0.00377 0.00354 0.00004 0.00084 0.00000
|
|
45 2S 0.00034 0.00042 0.00000 0.00012 -0.00006
|
|
46 3PX -0.00010 0.00008 -0.00008 0.00002 0.00000
|
|
47 3PY 0.00007 -0.00009 -0.00014 0.00000 0.00000
|
|
48 3PZ 0.00008 0.00005 0.00000 0.00008 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.43589
|
|
17 3S 0.37386 0.55647
|
|
18 4PX 0.00000 0.00000 0.57535
|
|
19 4PY 0.00000 0.00000 0.00000 0.51890
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.80910
|
|
21 5PX 0.00000 0.00000 0.16895 0.00000 0.00000
|
|
22 5PY 0.00000 0.00000 0.00000 0.16780 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.31429
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00027 -0.00335 -0.00040 -0.00017 0.00000
|
|
30 2S -0.00167 -0.00832 -0.00186 -0.00035 0.00000
|
|
31 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
32 3PY 0.00001 -0.00005 -0.00003 0.00008 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.03003 0.00066 0.10750 0.01019 0.00000
|
|
35 2S -0.00231 -0.01762 0.00847 0.00163 0.00000
|
|
36 3PX 0.01220 0.00745 0.01282 0.00366 0.00000
|
|
37 3PY 0.00072 -0.00039 0.00488 0.00197 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00767
|
|
39 5 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032
|
|
40 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199
|
|
41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
42 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001
|
|
43 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000
|
|
44 6 H 1S -0.00006 0.00007 -0.00007 -0.00036 -0.00032
|
|
45 2S 0.00080 0.00525 -0.00057 -0.00208 -0.00199
|
|
46 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
47 3PY 0.00001 0.00007 0.00000 0.00006 -0.00001
|
|
48 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000
|
|
21 22 23 24 25
|
|
21 5PX 0.20844
|
|
22 5PY 0.00000 0.22343
|
|
23 5PZ 0.00000 0.00000 0.48853
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00051
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 H 1S -0.00467 0.00093 0.00000 0.00003 0.00000
|
|
30 2S -0.00645 0.00167 0.00000 0.00003 0.00000
|
|
31 3PX -0.00001 0.00005 0.00000 0.00000 0.00000
|
|
32 3PY -0.00034 0.00070 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
34 4 H 1S 0.12181 0.00592 0.00000 0.00081 0.00000
|
|
35 2S 0.01661 0.00258 0.00000 0.00001 0.00000
|
|
36 3PX 0.00129 0.00148 0.00000 0.00005 0.00000
|
|
37 3PY 0.00255 0.00406 0.00000 0.00002 0.00000
|
|
38 3PZ 0.00000 0.00000 0.01199 0.00000 0.00026
|
|
39 5 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000
|
|
40 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001
|
|
41 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000
|
|
42 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000
|
|
43 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000
|
|
44 6 H 1S -0.00096 -0.00481 -0.00532 0.00000 0.00000
|
|
45 2S -0.00223 -0.00860 -0.00918 -0.00001 -0.00001
|
|
46 3PX -0.00003 0.00003 -0.00002 0.00000 0.00000
|
|
47 3PY 0.00002 0.00061 -0.00014 0.00000 0.00000
|
|
48 3PZ -0.00003 -0.00013 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6D-1 0.00040
|
|
27 6D+2 0.00000 0.00141
|
|
28 6D-2 0.00000 0.00000 0.00065
|
|
29 3 H 1S 0.00000 -0.00001 0.00010 0.38613
|
|
30 2S 0.00000 -0.00003 0.00006 0.09074 0.05047
|
|
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4 H 1S 0.00000 0.00288 0.00012 0.00007 0.00206
|
|
35 2S 0.00000 0.00008 0.00002 0.00178 0.00359
|
|
36 3PX 0.00000 0.00013 0.00006 0.00000 0.00009
|
|
37 3PY 0.00000 0.00008 0.00014 0.00000 0.00003
|
|
38 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804
|
|
40 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150
|
|
41 3PX 0.00000 0.00000 0.00000 0.00070 0.00038
|
|
42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
43 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017
|
|
44 6 H 1S 0.00004 0.00002 0.00001 -0.00238 -0.00804
|
|
45 2S 0.00002 0.00001 0.00000 -0.01039 -0.01150
|
|
46 3PX 0.00000 0.00000 0.00000 0.00070 0.00038
|
|
47 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
48 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017
|
|
31 32 33 34 35
|
|
31 3PX 0.00228
|
|
32 3PY 0.00000 0.00030
|
|
33 3PZ 0.00000 0.00000 0.00041
|
|
34 4 H 1S 0.00000 0.00000 0.00000 0.38494
|
|
35 2S 0.00005 0.00001 0.00000 0.05454 0.02172
|
|
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065
|
|
40 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192
|
|
41 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001
|
|
42 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008
|
|
43 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001
|
|
44 6 H 1S 0.00028 0.00001 0.00037 -0.00019 -0.00065
|
|
45 2S -0.00015 0.00002 0.00032 -0.00223 -0.00192
|
|
46 3PX 0.00008 0.00000 0.00002 0.00000 -0.00001
|
|
47 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008
|
|
48 3PZ 0.00004 0.00000 0.00001 0.00000 -0.00001
|
|
36 37 38 39 40
|
|
36 3PX 0.00645
|
|
37 3PY 0.00000 0.00200
|
|
38 3PZ 0.00000 0.00000 0.00194
|
|
39 5 H 1S 0.00000 -0.00002 -0.00002 0.38995
|
|
40 2S -0.00001 -0.00018 -0.00013 0.10601 0.07220
|
|
41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182
|
|
45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469
|
|
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014
|
|
41 42 43 44 45
|
|
41 3PX 0.00075
|
|
42 3PY 0.00000 0.00046
|
|
43 3PZ 0.00000 0.00000 0.00177
|
|
44 6 H 1S 0.00000 0.00000 0.00061 0.38995
|
|
45 2S 0.00000 0.00000 0.00014 0.10601 0.07220
|
|
46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
46 47 48
|
|
46 3PX 0.00075
|
|
47 3PY 0.00000 0.00046
|
|
48 3PZ 0.00000 0.00000 0.00177
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99846 0.99923 0.99923 0.00000
|
|
2 2S 0.65719 0.32859 0.32859 0.00000
|
|
3 3S 0.37255 0.18628 0.18628 0.00000
|
|
4 4PX 0.70796 0.35398 0.35398 0.00000
|
|
5 4PY 0.55452 0.27726 0.27726 0.00000
|
|
6 4PZ 0.69296 0.34648 0.34648 0.00000
|
|
7 5PX 0.32752 0.16376 0.16376 0.00000
|
|
8 5PY 0.13771 0.06886 0.06886 0.00000
|
|
9 5PZ 0.29144 0.14572 0.14572 0.00000
|
|
10 6D 0 0.01577 0.00788 0.00788 0.00000
|
|
11 6D+1 0.00909 0.00455 0.00455 0.00000
|
|
12 6D-1 0.02998 0.01499 0.01499 0.00000
|
|
13 6D+2 0.03176 0.01588 0.01588 0.00000
|
|
14 6D-2 0.02179 0.01089 0.01089 0.00000
|
|
15 2 O 1S 1.99879 0.99940 0.99940 0.00000
|
|
16 2S 0.83221 0.41610 0.41610 0.00000
|
|
17 3S 0.89690 0.44845 0.44845 0.00000
|
|
18 4PX 0.88145 0.44073 0.44073 0.00000
|
|
19 4PY 0.80845 0.40422 0.40422 0.00000
|
|
20 4PZ 1.13510 0.56755 0.56755 0.00000
|
|
21 5PX 0.50559 0.25279 0.25279 0.00000
|
|
22 5PY 0.52018 0.26009 0.26009 0.00000
|
|
23 5PZ 0.79097 0.39549 0.39549 0.00000
|
|
24 6D 0 0.00250 0.00125 0.00125 0.00000
|
|
25 6D+1 0.00061 0.00030 0.00030 0.00000
|
|
26 6D-1 0.00154 0.00077 0.00077 0.00000
|
|
27 6D+2 0.00800 0.00400 0.00400 0.00000
|
|
28 6D-2 0.00241 0.00121 0.00121 0.00000
|
|
29 3 H 1S 0.76111 0.38055 0.38055 0.00000
|
|
30 2S 0.16881 0.08440 0.08440 0.00000
|
|
31 3PX 0.02030 0.01015 0.01015 0.00000
|
|
32 3PY 0.00350 0.00175 0.00175 0.00000
|
|
33 3PZ 0.00573 0.00286 0.00286 0.00000
|
|
34 4 H 1S 0.69221 0.34610 0.34610 0.00000
|
|
35 2S 0.06449 0.03224 0.03224 0.00000
|
|
36 3PX 0.04283 0.02141 0.02141 0.00000
|
|
37 3PY 0.01752 0.00876 0.00876 0.00000
|
|
38 3PZ 0.02163 0.01082 0.01082 0.00000
|
|
39 5 H 1S 0.76575 0.38288 0.38288 0.00000
|
|
40 2S 0.18877 0.09439 0.09439 0.00000
|
|
41 3PX 0.00833 0.00417 0.00417 0.00000
|
|
42 3PY 0.00532 0.00266 0.00266 0.00000
|
|
43 3PZ 0.01605 0.00803 0.00803 0.00000
|
|
44 6 H 1S 0.76575 0.38288 0.38288 0.00000
|
|
45 2S 0.18877 0.09439 0.09439 0.00000
|
|
46 3PX 0.00833 0.00417 0.00417 0.00000
|
|
47 3PY 0.00532 0.00266 0.00266 0.00000
|
|
48 3PZ 0.01605 0.00803 0.00803 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652
|
|
2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958
|
|
3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451
|
|
4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468
|
|
5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702
|
|
6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156
|
|
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 0.151292 0.000000
|
|
2 O -0.384705 0.000000
|
|
3 H 0.040554 0.000000
|
|
4 H 0.161316 0.000000
|
|
5 H 0.015771 0.000000
|
|
6 H 0.015771 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 0.223389 0.000000
|
|
2 O -0.223389 0.000000
|
|
Electronic spatial extent (au): <R**2>= 83.8698
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.5305 YY= -13.0789 ZZ= -13.5276
|
|
XY= -2.1115 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.1818 YY= -0.3665 ZZ= -0.8153
|
|
XY= -2.1115 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891
|
|
XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967
|
|
XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647
|
|
N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02
|
|
Symmetry A' KE= 1.083673374090D+02
|
|
Symmetry A" KE= 6.557800025167D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.550918 29.200392
|
|
2 O -11.276075 16.029751
|
|
3 O -1.351729 2.553103
|
|
4 O -0.919679 1.499531
|
|
5 O -0.683857 1.591826
|
|
6 O -0.612631 1.284463
|
|
7 O -0.586113 1.631982
|
|
8 O -0.495703 1.677083
|
|
9 O -0.442318 1.994437
|
|
10 V 0.184345 0.661494
|
|
11 V 0.223456 0.799064
|
|
12 V 0.266799 0.632320
|
|
13 V 0.267424 0.650586
|
|
14 V 0.365296 1.273612
|
|
15 V 0.627481 1.239129
|
|
16 V 0.643599 1.267797
|
|
17 V 0.728946 2.539585
|
|
18 V 0.803682 2.063072
|
|
19 V 0.858214 2.096077
|
|
20 V 0.896215 2.280432
|
|
21 V 0.898803 2.283660
|
|
22 V 1.114950 2.360692
|
|
23 V 1.149355 2.375083
|
|
24 V 1.167592 2.007929
|
|
25 V 1.275191 2.984651
|
|
26 V 1.329142 2.879216
|
|
27 V 1.451430 2.311788
|
|
28 V 1.593583 2.125727
|
|
29 V 1.658770 2.284695
|
|
30 V 1.676106 2.038959
|
|
31 V 1.863754 2.298460
|
|
32 V 1.903894 2.742633
|
|
33 V 1.934163 2.892413
|
|
34 V 1.943949 2.639876
|
|
35 V 2.010493 2.882292
|
|
36 V 2.132689 2.954453
|
|
37 V 2.289357 3.167519
|
|
38 V 2.359919 2.872378
|
|
39 V 2.397498 3.649208
|
|
40 V 2.509366 4.190303
|
|
41 V 2.739157 4.347006
|
|
42 V 2.746216 4.235878
|
|
43 V 2.770593 4.407246
|
|
44 V 3.305180 4.447509
|
|
45 V 3.398434 4.583406
|
|
46 V 3.437916 4.777743
|
|
47 V 3.600965 5.020995
|
|
48 V 4.088321 5.678321
|
|
Total kinetic energy from orbitals= 1.149251374342D+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 Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1
|
|
,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1
|
|
.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1
|
|
0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF
|
|
=-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2
|
|
-0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204
|
|
61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
|
|
|
|
|
|
THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN
|
|
INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT
|
|
ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED
|
|
ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED,
|
|
MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST.
|
|
-- CLEMENS WINKLER, BER. 33, 1697(1900)
|
|
Job cpu time: 0 days 0 hours 0 minutes 21.7 seconds.
|
|
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:50:11 2019.
|