2497 lines
156 KiB
Plaintext
2497 lines
156 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=PH3.inp
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Output=PH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7616.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7617.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 16:40:49 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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P
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X 1 1.
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H 1 R 2 BETA
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
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Variables:
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R 1.42206
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BETA 122.94861
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NAtoms= 4 NQM= 4 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
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IAtWgt= 31 1 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250
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NucSpn= 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 1.1316000 2.7928460 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 16:40:49 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 15 0 0.000000 0.000000 0.000000
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2 1 0 1.193330 0.000000 -0.773437
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3 1 0 -0.596665 -1.033455 -0.773437
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4 1 0 -0.596665 1.033455 -0.773437
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 P 0.000000
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2 H 1.422056 0.000000
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3 H 1.422056 2.066909 0.000000
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4 H 1.422056 2.066909 2.066909 0.000000
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Stoichiometry H3P
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Framework group C3V[C3(P),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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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 15 0 0.000000 0.000000 0.128906
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2 1 0 0.000000 1.193330 -0.644531
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3 1 0 1.033455 -0.596665 -0.644531
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4 1 0 -1.033455 -0.596665 -0.644531
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---------------------------------------------------------------------
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Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103
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Leave Link 202 at Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 74 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076
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0.9484000000D+05 0.2552359878D-03
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0.1422000000D+05 0.1979823882D-02
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0.3236000000D+04 0.1026485203D-01
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0.9171000000D+03 0.4143747364D-01
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0.2995000000D+03 0.1318300687D+00
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0.1081000000D+03 0.3082722231D+00
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0.4218000000D+02 0.4198812898D+00
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0.1728000000D+02 0.2224305272D+00
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0.4858000000D+01 0.1841567602D-01
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Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076
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0.3236000000D+04 -0.5968380732D-04
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0.9171000000D+03 -0.1893137803D-03
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0.2995000000D+03 -0.3531267320D-02
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0.1081000000D+03 -0.1578691497D-01
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0.4218000000D+02 -0.8178538072D-01
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0.1728000000D+02 -0.5315517357D-01
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0.4858000000D+01 0.5091508541D+00
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0.1818000000D+01 0.5935962500D+00
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Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076
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0.3236000000D+04 -0.4939578343D-05
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0.9171000000D+03 0.1847442598D-04
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0.1081000000D+03 0.1007488212D-02
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0.4218000000D+02 0.3104108700D-02
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0.1728000000D+02 0.7609426376D-02
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0.4858000000D+01 -0.9223370252D-01
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0.1818000000D+01 -0.3856048195D+00
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0.3372000000D+00 0.1196823700D+01
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076
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0.1232000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076
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0.4170000000D-01 0.1000000000D+01
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Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.243597362076
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0.3705000000D+03 0.3971948121D-02
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0.8733000000D+02 0.3040942277D-01
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0.2759000000D+02 0.1303107929D+00
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0.1000000000D+02 0.3294093415D+00
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0.3825000000D+01 0.4602762565D+00
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0.1494000000D+01 0.2528480381D+00
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Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.243597362076
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0.8733000000D+02 0.4203417805D-03
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0.2759000000D+02 -0.2170318972D-02
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0.1000000000D+02 0.4277732466D-04
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0.3825000000D+01 -0.4223986262D-01
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0.1494000000D+01 0.9232244981D-01
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0.3921000000D+00 0.9549145721D+00
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Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076
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0.1186000000D+00 0.1000000000D+01
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Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076
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0.3430000000D-01 0.1000000000D+01
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Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076
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0.3730000000D+00 0.1000000000D+01
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Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076
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0.1130000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.255067787720 -1.217986810379
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.255067787720 -1.217986810379
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.255067787720 -1.217986810379
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.255067787720 -1.217986810379
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.255067787720 -1.217986810379
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 37 - 37 1.952945991421 -1.127533893860 -1.217986810379
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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 18 S 1 bf 38 - 38 1.952945991421 -1.127533893860 -1.217986810379
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 39 - 39 1.952945991421 -1.127533893860 -1.217986810379
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 40 - 42 1.952945991421 -1.127533893860 -1.217986810379
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 43 - 45 1.952945991421 -1.127533893860 -1.217986810379
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 22 S 3 bf 46 - 46 -1.952945991421 -1.127533893860 -1.217986810379
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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 23 S 1 bf 47 - 47 -1.952945991421 -1.127533893860 -1.217986810379
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 1 bf 48 - 48 -1.952945991421 -1.127533893860 -1.217986810379
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 25 P 1 bf 49 - 51 -1.952945991421 -1.127533893860 -1.217986810379
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 26 P 1 bf 52 - 54 -1.952945991421 -1.127533893860 -1.217986810379
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0.1410000000D+00 0.1000000000D+01
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There are 37 symmetry adapted cartesian basis functions of A' symmetry.
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There are 19 symmetry adapted cartesian basis functions of A" symmetry.
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There are 35 symmetry adapted basis functions of A' symmetry.
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There are 19 symmetry adapted basis functions of A" symmetry.
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54 basis functions, 114 primitive gaussians, 56 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 17.5135284332 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:40:49 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= 54 RedAO= T EigKep= 3.88D-04 NBF= 35 19
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NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19
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Leave Link 302 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -342.195377874234
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
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Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
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(E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1)
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(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
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(E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E)
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(E)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.3
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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=2009396.
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IVT= 28906 IEndB= 28906 NGot= 33554432 MDV= 32405853
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LenX= 32405853 LenY= 32402276
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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= 1485 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= -342.450873934678
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DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -342.450873934678 IErMin= 1 ErrMin= 2.70D-02
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ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 3.76D-02
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IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.458 Goal= None Shift= 0.000
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GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=5.11D-03 MaxDP=7.51D-02 OVMax= 4.13D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -342.471271986007 Delta-E= -0.020398051329 Rises=F Damp=F
|
|
DIIS: error= 2.40D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -342.471271986007 IErMin= 2 ErrMin= 2.40D-03
|
|
ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.76D-02
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02
|
|
Coeff-Com: -0.404D-01 0.104D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.395D-01 0.104D+01
|
|
Gap= 0.425 Goal= None Shift= 0.000
|
|
RMSDP=9.22D-04 MaxDP=2.19D-02 DE=-2.04D-02 OVMax= 9.55D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -342.471893561652 Delta-E= -0.000621575645 Rises=F Damp=F
|
|
DIIS: error= 8.16D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -342.471893561652 IErMin= 3 ErrMin= 8.16D-04
|
|
ErrMax= 8.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 3.87D-04
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.16D-03
|
|
Coeff-Com: -0.210D-02-0.424D-01 0.104D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.208D-02-0.420D-01 0.104D+01
|
|
Gap= 0.422 Goal= None Shift= 0.000
|
|
RMSDP=1.98D-04 MaxDP=1.84D-03 DE=-6.22D-04 OVMax= 3.27D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -342.471958396685 Delta-E= -0.000064835033 Rises=F Damp=F
|
|
DIIS: error= 3.51D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -342.471958396685 IErMin= 4 ErrMin= 3.51D-04
|
|
ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 2.24D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03
|
|
Coeff-Com: 0.130D-02-0.696D-01-0.110D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.130D-02-0.693D-01-0.109D+00 0.118D+01
|
|
Gap= 0.423 Goal= None Shift= 0.000
|
|
RMSDP=1.10D-04 MaxDP=1.35D-03 DE=-6.48D-05 OVMax= 1.83D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -342.471967778467 Delta-E= -0.000009381783 Rises=F Damp=F
|
|
DIIS: error= 5.44D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -342.471967778467 IErMin= 5 ErrMin= 5.44D-05
|
|
ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.66D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01
|
|
Coeff: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01
|
|
Gap= 0.423 Goal= None Shift= 0.000
|
|
RMSDP=2.25D-05 MaxDP=3.19D-04 DE=-9.38D-06 OVMax= 3.44D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -342.471968150014 Delta-E= -0.000000371546 Rises=F Damp=F
|
|
DIIS: error= 1.05D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -342.471968150014 IErMin= 6 ErrMin= 1.05D-05
|
|
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 8.90D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01
|
|
Coeff: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01
|
|
Gap= 0.423 Goal= None Shift= 0.000
|
|
RMSDP=2.90D-06 MaxDP=3.83D-05 DE=-3.72D-07 OVMax= 6.80D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -342.471968158864 Delta-E= -0.000000008851 Rises=F Damp=F
|
|
DIIS: error= 1.07D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -342.471968158864 IErMin= 7 ErrMin= 1.07D-06
|
|
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 2.82D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00
|
|
Coeff: 0.113D+01
|
|
Gap= 0.423 Goal= None Shift= 0.000
|
|
RMSDP=4.04D-07 MaxDP=4.98D-06 DE=-8.85D-09 OVMax= 6.35D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -342.471968159020 Delta-E= -0.000000000155 Rises=F Damp=F
|
|
DIIS: error= 1.96D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -342.471968159020 IErMin= 8 ErrMin= 1.96D-07
|
|
ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 5.28D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01
|
|
Coeff-Com: -0.247D+00 0.123D+01
|
|
Coeff: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01
|
|
Coeff: -0.247D+00 0.123D+01
|
|
Gap= 0.423 Goal= None Shift= 0.000
|
|
RMSDP=4.75D-08 MaxDP=4.35D-07 DE=-1.55D-10 OVMax= 1.08D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -342.471968159023 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 3.75D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -342.471968159023 IErMin= 9 ErrMin= 3.75D-08
|
|
ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 9.01D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03
|
|
Coeff-Com: 0.482D-01-0.381D+00 0.133D+01
|
|
Coeff: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03
|
|
Coeff: 0.482D-01-0.381D+00 0.133D+01
|
|
Gap= 0.423 Goal= None Shift= 0.000
|
|
RMSDP=9.39D-09 MaxDP=1.45D-07 DE=-3.07D-12 OVMax= 1.87D-07
|
|
|
|
SCF Done: E(ROHF) = -342.471968159 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.94D-08 -V/T= 2.0004
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.423380081075D+02 PE=-8.505032310901D+02 EE= 1.481797263903D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:40:51 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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 6.48D-06
|
|
Largest core mixing into a valence orbital is 5.14D-06
|
|
Largest valence mixing into a core orbital is 6.48D-06
|
|
Largest core mixing into a valence orbital is 5.14D-06
|
|
Range of M.O.s used for correlation: 2 54
|
|
NBasis= 54 NAE= 9 NBE= 9 NFC= 1 NFV= 0
|
|
NROrb= 53 NOA= 8 NOB= 8 NVA= 45 NVB= 45
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.27004035D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.27004035D+02
|
|
|
|
Singles contribution to E2= -0.3277401215D-15
|
|
Leave Link 801 at Fri Apr 5 16:40:51 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 8 LenV= 33314186
|
|
LASXX= 264082 LTotXX= 264082 LenRXX= 551312
|
|
LTotAB= 287230 MaxLAS= 522792 LenRXY= 0
|
|
NonZer= 815394 LenScr= 1769472 LnRSAI= 522792
|
|
LnScr1= 1441792 LExtra= 0 Total= 4285368
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 8 LenV= 33314186
|
|
LASXX= 264082 LTotXX= 264082 LenRXX= 471336
|
|
LTotAB= 207254 MaxLAS= 522792 LenRXY= 0
|
|
NonZer= 735418 LenScr= 1572864 LnRSAI= 522792
|
|
LnScr1= 1441792 LExtra= 0 Total= 4008784
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 8.
|
|
(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 = 0.6362806911D-02 E2= -0.1357055064D-01
|
|
alpha-beta T2 = 0.5413874371D-01 E2= -0.1240485946D+00
|
|
beta-beta T2 = 0.6362806911D-02 E2= -0.1357055064D-01
|
|
ANorm= 0.1032891261D+01
|
|
E2 = -0.1511896959D+00 EUMP2 = -0.34262315785490D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.34247196816D+03 E(PMP2)= -0.34262315785D+03
|
|
Leave Link 804 at Fri Apr 5 16:40:52 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1941116.
|
|
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= 1485 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= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
MP4(R+Q)= 0.28019226D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.7671314D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1477198519
|
|
E3= -0.24467877D-01 EROMP3= -0.34264762573D+03
|
|
E4(SDQ)= -0.37166586D-02 ROMP4(SDQ)= -0.34265134239D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14763835 E(Corr)= -342.61960651
|
|
NORM(A)= 0.10311058D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.5878905D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1529752059
|
|
DE(Corr)= -0.17165374 E(CORR)= -342.64362190 Delta=-2.40D-02
|
|
NORM(A)= 0.10335707D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.1726182D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1648633961
|
|
DE(Corr)= -0.17292049 E(CORR)= -342.64488865 Delta=-1.27D-03
|
|
NORM(A)= 0.10401556D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.2333062D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1784757393
|
|
DE(Corr)= -0.17593727 E(CORR)= -342.64790543 Delta=-3.02D-03
|
|
NORM(A)= 0.10493821D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.1903951D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1800672700
|
|
DE(Corr)= -0.17949386 E(CORR)= -342.65146202 Delta=-3.56D-03
|
|
NORM(A)= 0.10506349D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.2727203D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1798342815
|
|
DE(Corr)= -0.17989532 E(CORR)= -342.65186347 Delta=-4.01D-04
|
|
NORM(A)= 0.10504852D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 4.4457468D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1798457647
|
|
DE(Corr)= -0.17984042 E(CORR)= -342.65180858 Delta= 5.49D-05
|
|
NORM(A)= 0.10505007D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.3376479D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1798434581
|
|
DE(Corr)= -0.17984421 E(CORR)= -342.65181237 Delta=-3.80D-06
|
|
NORM(A)= 0.10504981D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 4.1951974D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1798429989
|
|
DE(Corr)= -0.17984304 E(CORR)= -342.65181120 Delta= 1.17D-06
|
|
NORM(A)= 0.10504979D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.4761651D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1798429966
|
|
DE(Corr)= -0.17984303 E(CORR)= -342.65181118 Delta= 1.92D-08
|
|
NORM(A)= 0.10504979D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 5.4500572D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1798430616
|
|
DE(Corr)= -0.17984301 E(CORR)= -342.65181117 Delta= 1.22D-08
|
|
NORM(A)= 0.10504980D+01
|
|
CI/CC converged in 11 iterations to DelEn= 1.22D-08 Conv= 1.00D-07 ErrA1= 5.45D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.51D-02
|
|
Time for triples= 12.42 seconds.
|
|
T4(CCSD)= -0.50693961D-02
|
|
T5(CCSD)= 0.11638181D-03
|
|
CCSD(T)= -0.34265676419D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 23.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
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(E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1)
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(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
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(E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E)
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(E)
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The electronic state is 1-A1.
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Alpha occ. eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881
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Alpha occ. eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828
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Alpha virt. eigenvalues -- 0.03454 0.07056 0.07056 0.09879 0.09879
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Alpha virt. eigenvalues -- 0.10253 0.16644 0.20583 0.20583 0.26292
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Alpha virt. eigenvalues -- 0.26492 0.26492 0.35885 0.39419 0.39419
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Alpha virt. eigenvalues -- 0.47379 0.47455 0.47455 0.48466 0.48466
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Alpha virt. eigenvalues -- 0.49438 0.55359 0.59738 0.59738 0.86269
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Alpha virt. eigenvalues -- 0.87528 0.87528 0.89860 0.94177 0.94177
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Alpha virt. eigenvalues -- 0.97580 1.01915 1.01915 1.28716 1.28716
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Alpha virt. eigenvalues -- 1.50157 1.77852 1.81076 1.81076 2.00811
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Alpha virt. eigenvalues -- 2.00811 2.04214 2.34380 2.37817 2.37817
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Molecular Orbital Coefficients:
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1 2 3 4 5
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(A1)--O (A1)--O (E)--O (E)--O (A1)--O
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Eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881
|
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1 1 P 1S 1.00108 -0.26985 0.00000 0.00000 -0.00194
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2 2S -0.00367 1.03746 0.00000 0.00000 0.00682
|
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3 3S 0.00131 0.04517 0.00000 0.00000 -0.00273
|
|
4 4S -0.00441 -0.08727 0.00000 0.00000 0.00718
|
|
5 5S -0.00060 -0.00991 0.00000 0.00000 0.00376
|
|
6 6PX 0.00000 0.00000 0.00000 0.99422 0.00000
|
|
7 6PY 0.00000 0.00000 0.99422 0.00000 0.00000
|
|
8 6PZ -0.00006 -0.00621 0.00000 0.00000 0.99469
|
|
9 7PX 0.00000 0.00000 0.00000 0.01907 0.00000
|
|
10 7PY 0.00000 0.00000 0.01907 0.00000 0.00000
|
|
11 7PZ -0.00006 -0.00264 0.00000 0.00000 0.01714
|
|
12 8PX 0.00000 0.00000 0.00000 -0.01274 0.00000
|
|
13 8PY 0.00000 0.00000 -0.01274 0.00000 0.00000
|
|
14 8PZ 0.00160 0.03121 0.00000 0.00000 -0.00712
|
|
15 9PX 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
16 9PY 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
17 9PZ 0.00011 0.00199 0.00000 0.00000 -0.00043
|
|
18 10D 0 0.00000 0.00003 0.00000 0.00000 -0.00057
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00076 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
23 11D 0 -0.00010 -0.00225 0.00000 0.00000 0.00173
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00407 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00407 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00148 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00148 0.00000
|
|
28 2 H 1S -0.00001 0.00019 0.00029 0.00000 -0.00047
|
|
29 2S 0.00150 0.02842 0.01131 0.00000 -0.00343
|
|
30 3S 0.00008 0.00113 -0.00075 0.00000 -0.00050
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
32 4PY 0.00004 0.00043 -0.00009 0.00000 0.00019
|
|
33 4PZ -0.00004 -0.00040 0.00009 0.00000 -0.00026
|
|
34 5PX 0.00000 0.00000 0.00000 0.00150 0.00000
|
|
35 5PY -0.00050 -0.00906 -0.00176 0.00000 0.00099
|
|
36 5PZ 0.00021 0.00333 0.00165 0.00000 0.00066
|
|
37 3 H 1S -0.00001 0.00019 -0.00015 0.00025 -0.00047
|
|
38 2S 0.00150 0.02842 -0.00566 0.00980 -0.00343
|
|
39 3S 0.00008 0.00113 0.00038 -0.00065 -0.00050
|
|
40 4PX 0.00003 0.00037 -0.00001 -0.00010 0.00016
|
|
41 4PY -0.00002 -0.00022 -0.00010 -0.00001 -0.00009
|
|
42 4PZ -0.00004 -0.00040 -0.00004 0.00008 -0.00026
|
|
43 5PX -0.00043 -0.00784 0.00141 -0.00095 0.00086
|
|
44 5PY 0.00025 0.00453 0.00068 0.00141 -0.00049
|
|
45 5PZ 0.00021 0.00333 -0.00082 0.00143 0.00066
|
|
46 4 H 1S -0.00001 0.00019 -0.00015 -0.00025 -0.00047
|
|
47 2S 0.00150 0.02842 -0.00566 -0.00980 -0.00343
|
|
48 3S 0.00008 0.00113 0.00038 0.00065 -0.00050
|
|
49 4PX -0.00003 -0.00037 0.00001 -0.00010 -0.00016
|
|
50 4PY -0.00002 -0.00022 -0.00010 0.00001 -0.00009
|
|
51 4PZ -0.00004 -0.00040 -0.00004 -0.00008 -0.00026
|
|
52 5PX 0.00043 0.00784 -0.00141 -0.00095 -0.00086
|
|
53 5PY 0.00025 0.00453 0.00068 -0.00141 -0.00049
|
|
54 5PZ 0.00021 0.00333 -0.00082 -0.00143 0.00066
|
|
6 7 8 9 10
|
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
|
Eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828 0.03454
|
|
1 1 P 1S 0.06209 0.00000 0.00000 0.02981 0.01138
|
|
2 2S -0.23794 0.00000 0.00000 -0.11836 -0.06790
|
|
3 3S 0.42121 0.00000 0.00000 0.21759 0.04505
|
|
4 4S 0.32885 0.00000 0.00000 0.41208 1.06010
|
|
5 5S -0.00229 0.00000 0.00000 0.05400 3.49821
|
|
6 6PX 0.00000 -0.17166 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.17166 0.00000 0.00000
|
|
8 6PZ 0.04473 0.00000 0.00000 -0.19830 0.01848
|
|
9 7PX 0.00000 0.35793 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.35793 0.00000 0.00000
|
|
11 7PZ -0.07573 0.00000 0.00000 0.43773 -0.02899
|
|
12 8PX 0.00000 0.37259 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.37259 0.00000 0.00000
|
|
14 8PZ -0.02215 0.00000 0.00000 0.37576 -0.75161
|
|
15 9PX 0.00000 -0.00156 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
17 9PZ 0.00008 0.00000 0.00000 0.03754 -0.84563
|
|
18 10D 0 -0.00203 0.00000 0.00000 -0.00665 -0.00475
|
|
19 10D+1 0.00000 -0.07709 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.07709 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.05665 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.05665 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00324 0.00000 0.00000 -0.00975 0.09528
|
|
24 11D+1 0.00000 -0.06557 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.06557 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.03408 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.03408 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.17824 0.00000 0.35901 -0.13389 0.00402
|
|
29 2S 0.03433 0.00000 -0.00184 -0.09915 -0.70999
|
|
30 3S 0.00234 0.00000 0.02401 -0.00625 -1.28895
|
|
31 4PX 0.00000 0.00617 0.00000 0.00000 0.00000
|
|
32 4PY -0.01796 0.00000 -0.01392 0.00925 -0.00391
|
|
33 4PZ 0.01112 0.00000 0.01448 0.00423 0.00212
|
|
34 5PX 0.00000 -0.01171 0.00000 0.00000 0.00000
|
|
35 5PY -0.00090 0.00000 0.04180 0.00724 0.19974
|
|
36 5PZ 0.00105 0.00000 -0.02845 -0.00529 -0.03518
|
|
37 3 H 1S 0.17824 0.31091 -0.17950 -0.13389 0.00402
|
|
38 2S 0.03433 -0.00159 0.00092 -0.09915 -0.70999
|
|
39 3S 0.00234 0.02080 -0.01201 -0.00625 -1.28895
|
|
40 4PX -0.01555 -0.00890 0.00870 0.00801 -0.00338
|
|
41 4PY 0.00898 0.00870 0.00115 -0.00463 0.00195
|
|
42 4PZ 0.01112 0.01254 -0.00724 0.00423 0.00212
|
|
43 5PX -0.00078 0.02842 -0.02317 0.00627 0.17298
|
|
44 5PY 0.00045 -0.02317 0.00167 -0.00362 -0.09987
|
|
45 5PZ 0.00105 -0.02464 0.01423 -0.00529 -0.03518
|
|
46 4 H 1S 0.17824 -0.31091 -0.17950 -0.13389 0.00402
|
|
47 2S 0.03433 0.00159 0.00092 -0.09915 -0.70999
|
|
48 3S 0.00234 -0.02080 -0.01201 -0.00625 -1.28895
|
|
49 4PX 0.01555 -0.00890 -0.00870 -0.00801 0.00338
|
|
50 4PY 0.00898 -0.00870 0.00115 -0.00463 0.00195
|
|
51 4PZ 0.01112 -0.01254 -0.00724 0.00423 0.00212
|
|
52 5PX 0.00078 0.02842 0.02317 -0.00627 -0.17298
|
|
53 5PY 0.00045 0.02317 0.00167 -0.00362 -0.09987
|
|
54 5PZ 0.00105 0.02464 0.01423 -0.00529 -0.03518
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.07056 0.07056 0.09879 0.09879 0.10253
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00533
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04092
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00599
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.22421
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.96274
|
|
6 6PX 0.00000 0.04242 0.00000 0.02868 0.00000
|
|
7 6PY 0.04242 0.00000 0.02868 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.05674
|
|
9 7PX 0.00000 -0.10501 0.00000 -0.04875 0.00000
|
|
10 7PY -0.10501 0.00000 -0.04875 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12046
|
|
12 8PX 0.00000 -0.15890 0.00000 -1.21759 0.00000
|
|
13 8PY -0.15890 0.00000 -1.21759 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.11240
|
|
15 9PX 0.00000 -1.15513 0.00000 -2.73036 0.00000
|
|
16 9PY -1.15513 0.00000 -2.73036 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.54086
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.01406
|
|
19 10D+1 0.00000 0.00336 0.00000 -0.06341 0.00000
|
|
20 10D-1 0.00336 0.00000 -0.06341 0.00000 0.00000
|
|
21 10D+2 -0.00083 0.00000 -0.04370 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00083 0.00000 -0.04370 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.22206
|
|
24 11D+1 0.00000 0.01008 0.00000 0.53065 0.00000
|
|
25 11D-1 0.01008 0.00000 0.53065 0.00000 0.00000
|
|
26 11D+2 0.04271 0.00000 0.19537 0.00000 0.00000
|
|
27 11D-2 0.00000 0.04271 0.00000 0.19537 0.00000
|
|
28 2 H 1S -0.01709 0.00000 0.10643 0.00000 0.02082
|
|
29 2S -0.03153 0.00000 1.95485 0.00000 0.32630
|
|
30 3S 3.83240 0.00000 3.22465 0.00000 0.23088
|
|
31 4PX 0.00000 -0.00012 0.00000 -0.01056 0.00000
|
|
32 4PY 0.01316 0.00000 -0.00635 0.00000 -0.00583
|
|
33 4PZ -0.00871 0.00000 -0.00361 0.00000 0.01077
|
|
34 5PX 0.00000 -0.03531 0.00000 0.18528 0.00000
|
|
35 5PY -0.10254 0.00000 -0.27722 0.00000 -0.04911
|
|
36 5PZ 0.05321 0.00000 0.22995 0.00000 -0.15037
|
|
37 3 H 1S 0.00855 -0.01480 -0.05321 0.09217 0.02082
|
|
38 2S 0.01577 -0.02731 -0.97742 1.69295 0.32630
|
|
39 3S -1.91620 3.31895 -1.61233 2.79263 0.23088
|
|
40 4PX -0.00575 0.00984 -0.00182 -0.00740 -0.00505
|
|
41 4PY 0.00320 -0.00575 -0.00951 -0.00182 0.00292
|
|
42 4PZ 0.00436 -0.00755 0.00180 -0.00312 0.01077
|
|
43 5PX 0.02911 -0.08573 0.20027 -0.16160 -0.04253
|
|
44 5PY -0.05212 0.02911 0.06965 0.20027 0.02456
|
|
45 5PZ -0.02661 0.04608 -0.11497 0.19914 -0.15037
|
|
46 4 H 1S 0.00855 0.01480 -0.05321 -0.09217 0.02082
|
|
47 2S 0.01577 0.02731 -0.97742 -1.69295 0.32630
|
|
48 3S -1.91620 -3.31895 -1.61233 -2.79263 0.23088
|
|
49 4PX 0.00575 0.00984 0.00182 -0.00740 0.00505
|
|
50 4PY 0.00320 0.00575 -0.00951 0.00182 0.00292
|
|
51 4PZ 0.00436 0.00755 0.00180 0.00312 0.01077
|
|
52 5PX -0.02911 -0.08573 -0.20027 -0.16160 0.04253
|
|
53 5PY -0.05212 -0.02911 0.06965 -0.20027 0.02456
|
|
54 5PZ -0.02661 -0.04608 -0.11497 -0.19914 -0.15037
|
|
16 17 18 19 20
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.16644 0.20583 0.20583 0.26292 0.26492
|
|
1 1 P 1S -0.03135 0.00000 0.00000 0.00553 0.00000
|
|
2 2S 0.03609 0.00000 0.00000 -0.01620 0.00000
|
|
3 3S -0.39015 0.00000 0.00000 0.05479 0.00000
|
|
4 4S 2.34123 0.00000 0.00000 0.01935 0.00000
|
|
5 5S 8.13983 0.00000 0.00000 1.15769 0.00000
|
|
6 6PX 0.00000 0.00000 -0.13512 0.00000 0.02228
|
|
7 6PY 0.00000 -0.13512 0.00000 0.00000 0.00000
|
|
8 6PZ -0.03862 0.00000 0.00000 0.01117 0.00000
|
|
9 7PX 0.00000 0.00000 0.31648 0.00000 -0.04274
|
|
10 7PY 0.00000 0.31648 0.00000 0.00000 0.00000
|
|
11 7PZ 0.13812 0.00000 0.00000 -0.02409 0.00000
|
|
12 8PX 0.00000 0.00000 -1.41185 0.00000 -0.27464
|
|
13 8PY 0.00000 -1.41185 0.00000 0.00000 0.00000
|
|
14 8PZ -2.14465 0.00000 0.00000 0.04425 0.00000
|
|
15 9PX 0.00000 0.00000 -2.40296 0.00000 0.11339
|
|
16 9PY 0.00000 -2.40296 0.00000 0.00000 0.00000
|
|
17 9PZ -1.51574 0.00000 0.00000 -0.12975 0.00000
|
|
18 10D 0 -0.01185 0.00000 0.00000 0.09876 0.00000
|
|
19 10D+1 0.00000 0.00000 0.07523 0.00000 -0.06532
|
|
20 10D-1 0.00000 0.07523 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.08810 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.08810 0.00000 0.06862
|
|
23 11D 0 0.22360 0.00000 0.00000 0.47471 0.00000
|
|
24 11D+1 0.00000 0.00000 1.07104 0.00000 -0.34748
|
|
25 11D-1 0.00000 1.07104 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.64251 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.64251 0.00000 0.40196
|
|
28 2 H 1S 0.04136 -0.19247 0.00000 -0.04578 0.00000
|
|
29 2S -2.14427 2.40980 0.00000 -0.32632 0.00000
|
|
30 3S -1.80748 3.49810 0.00000 -0.18781 0.00000
|
|
31 4PX 0.00000 0.00000 0.00867 0.00000 0.00183
|
|
32 4PY 0.01480 0.00483 0.00000 0.00152 0.00000
|
|
33 4PZ -0.00433 0.00107 0.00000 -0.00512 0.00000
|
|
34 5PX 0.00000 0.00000 0.31044 0.00000 0.30524
|
|
35 5PY 0.69303 -0.79238 0.00000 -0.16506 0.00000
|
|
36 5PZ -0.17172 0.62466 0.00000 -0.20794 0.00000
|
|
37 3 H 1S 0.04136 0.09623 -0.16668 -0.04578 0.01040
|
|
38 2S -2.14427 -1.20490 2.08695 -0.32632 0.10012
|
|
39 3S -1.80748 -1.74905 3.02945 -0.18781 -0.25079
|
|
40 4PX 0.01282 0.00166 0.00579 0.00131 -0.00098
|
|
41 4PY -0.00740 0.00771 0.00166 -0.00076 0.00162
|
|
42 4PZ -0.00433 -0.00054 0.00093 -0.00512 -0.00259
|
|
43 5PX 0.60018 0.47754 -0.51668 -0.14295 0.03148
|
|
44 5PY -0.34651 0.03473 0.47754 0.08253 0.15805
|
|
45 5PZ -0.17172 -0.31233 0.54097 -0.20794 -0.15106
|
|
46 4 H 1S 0.04136 0.09623 0.16668 -0.04578 -0.01040
|
|
47 2S -2.14427 -1.20490 -2.08695 -0.32632 -0.10012
|
|
48 3S -1.80748 -1.74905 -3.02945 -0.18781 0.25079
|
|
49 4PX -0.01282 -0.00166 0.00579 -0.00131 -0.00098
|
|
50 4PY -0.00740 0.00771 -0.00166 -0.00076 -0.00162
|
|
51 4PZ -0.00433 -0.00054 -0.00093 -0.00512 0.00259
|
|
52 5PX -0.60018 -0.47754 -0.51668 0.14295 0.03148
|
|
53 5PY -0.34651 0.03473 -0.47754 0.08253 -0.15805
|
|
54 5PZ -0.17172 -0.31233 -0.54097 -0.20794 0.15106
|
|
21 22 23 24 25
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.26492 0.35885 0.39419 0.39419 0.47379
|
|
1 1 P 1S 0.00000 0.01571 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.12637 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.01445 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.28650 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.79704 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.08257 0.00000
|
|
7 6PY 0.02228 0.00000 0.08257 0.00000 0.00000
|
|
8 6PZ 0.00000 0.10481 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.12864 0.00000
|
|
10 7PY -0.04274 0.00000 -0.12864 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.21669 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -4.75298 0.00000
|
|
13 8PY -0.27464 0.00000 -4.75298 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.80670 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -1.17353 0.00000
|
|
16 9PY 0.11339 0.00000 -1.17353 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.29091 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00306 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.10481 0.00000
|
|
20 10D-1 -0.06532 0.00000 0.10481 0.00000 0.00000
|
|
21 10D+2 0.06862 0.00000 0.07989 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.07989 0.00000
|
|
23 11D 0 0.00000 -0.32166 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 2.50752 0.00000
|
|
25 11D-1 -0.34748 0.00000 2.50752 0.00000 0.00000
|
|
26 11D+2 0.40196 0.00000 1.30921 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.30921 0.00000
|
|
28 2 H 1S 0.01201 -0.08382 -0.15144 0.00000 0.00000
|
|
29 2S 0.11560 -2.29999 6.83440 0.00000 0.00000
|
|
30 3S -0.28958 -0.88809 0.16820 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00286 -0.02497
|
|
32 4PY -0.00191 0.00855 -0.01718 0.00000 0.00000
|
|
33 4PZ -0.00300 -0.00872 0.00595 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.64217 1.08915
|
|
35 5PY -0.05977 -0.04699 -0.61720 0.00000 0.00000
|
|
36 5PZ -0.17443 0.08908 0.68782 0.00000 0.00000
|
|
37 3 H 1S -0.00601 -0.08382 0.07572 -0.13115 0.00000
|
|
38 2S -0.05780 -2.29999 -3.41720 5.91877 0.00000
|
|
39 3S 0.14479 -0.88809 -0.08410 0.14567 0.00000
|
|
40 4PX 0.00162 0.00740 0.00620 -0.01360 0.01248
|
|
41 4PY 0.00090 -0.00428 -0.00644 0.00620 0.02162
|
|
42 4PZ 0.00150 -0.00872 -0.00297 0.00515 0.00000
|
|
43 5PX 0.15805 -0.04069 0.54532 -0.30236 -0.54458
|
|
44 5PY 0.21398 0.02349 0.32733 0.54532 -0.94323
|
|
45 5PZ 0.08721 0.08908 -0.34391 0.59567 0.00000
|
|
46 4 H 1S -0.00601 -0.08382 0.07572 0.13115 0.00000
|
|
47 2S -0.05780 -2.29999 -3.41720 -5.91877 0.00000
|
|
48 3S 0.14479 -0.88809 -0.08410 -0.14567 0.00000
|
|
49 4PX -0.00162 -0.00740 -0.00620 -0.01360 0.01248
|
|
50 4PY 0.00090 -0.00428 -0.00644 -0.00620 -0.02162
|
|
51 4PZ 0.00150 -0.00872 -0.00297 -0.00515 0.00000
|
|
52 5PX -0.15805 0.04069 -0.54532 -0.30236 -0.54458
|
|
53 5PY 0.21398 0.02349 0.32733 -0.54532 0.94323
|
|
54 5PZ 0.08721 0.08908 -0.34391 -0.59567 0.00000
|
|
26 27 28 29 30
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.47455 0.47455 0.48466 0.48466 0.49438
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00185
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.12872
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.24918
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 3.80838
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.07852
|
|
6 6PX 0.03271 0.00000 0.00000 -0.00374 0.00000
|
|
7 6PY 0.00000 -0.03271 -0.00374 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.10550
|
|
9 7PX -0.09353 0.00000 0.00000 -0.00555 0.00000
|
|
10 7PY 0.00000 0.09353 -0.00555 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.26119
|
|
12 8PX -0.30511 0.00000 0.00000 0.95244 0.00000
|
|
13 8PY 0.00000 0.30511 0.95244 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -3.90396
|
|
15 9PX -0.26853 0.00000 0.00000 0.13674 0.00000
|
|
16 9PY 0.00000 0.26853 0.13674 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.34076
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02041
|
|
19 10D+1 0.05000 0.00000 0.00000 -0.00394 0.00000
|
|
20 10D-1 0.00000 -0.05000 -0.00394 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.05090 -0.03646 0.00000 0.00000
|
|
22 10D-2 0.05090 0.00000 0.00000 -0.03646 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 2.41461
|
|
24 11D+1 -0.18606 0.00000 0.00000 -1.41016 0.00000
|
|
25 11D-1 0.00000 0.18606 -1.41016 0.00000 0.00000
|
|
26 11D+2 0.00000 1.22873 1.53641 0.00000 0.00000
|
|
27 11D-2 -1.22873 0.00000 0.00000 1.53641 0.00000
|
|
28 2 H 1S 0.00000 0.13858 0.02859 0.00000 0.07932
|
|
29 2S 0.00000 1.21000 -0.88236 0.00000 -2.53683
|
|
30 3S 0.00000 0.07267 -0.06893 0.00000 -0.67291
|
|
31 4PX -0.02585 0.00000 0.00000 0.01362 0.00000
|
|
32 4PY 0.00000 0.02053 -0.01107 0.00000 -0.00933
|
|
33 4PZ 0.00000 0.01193 -0.02416 0.00000 -0.02202
|
|
34 5PX 1.34937 0.00000 0.00000 -1.18911 0.00000
|
|
35 5PY 0.00000 -0.75635 0.99155 0.00000 1.30540
|
|
36 5PZ 0.00000 -0.48564 0.99984 0.00000 1.04702
|
|
37 3 H 1S -0.12002 -0.06929 -0.01429 0.02476 0.07932
|
|
38 2S -1.04789 -0.60500 0.44118 -0.76415 -2.53683
|
|
39 3S -0.06293 -0.03633 0.03447 -0.05970 -0.67291
|
|
40 4PX -0.02186 0.00230 0.01069 -0.00490 -0.00808
|
|
41 4PY -0.00230 0.02452 0.00745 0.01069 0.00467
|
|
42 4PZ -0.01033 -0.00597 0.01208 -0.02092 -0.02202
|
|
43 5PX 0.90461 -0.25678 -0.94425 0.44638 1.13051
|
|
44 5PY 0.25678 -1.20111 -0.64394 -0.94425 -0.65270
|
|
45 5PZ 0.42058 0.24282 -0.49992 0.86589 1.04702
|
|
46 4 H 1S 0.12002 -0.06929 -0.01429 -0.02476 0.07932
|
|
47 2S 1.04789 -0.60500 0.44118 0.76415 -2.53683
|
|
48 3S 0.06293 -0.03633 0.03447 0.05970 -0.67291
|
|
49 4PX -0.02186 -0.00230 -0.01069 -0.00490 0.00808
|
|
50 4PY 0.00230 0.02452 0.00745 -0.01069 0.00467
|
|
51 4PZ 0.01033 -0.00597 0.01208 0.02092 -0.02202
|
|
52 5PX 0.90461 0.25678 0.94425 0.44638 -1.13051
|
|
53 5PY -0.25678 -1.20111 -0.64394 0.94425 -0.65270
|
|
54 5PZ -0.42058 0.24282 -0.49992 -0.86589 1.04702
|
|
31 32 33 34 35
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.55359 0.59738 0.59738 0.86269 0.87528
|
|
1 1 P 1S 0.02967 0.00000 0.00000 -0.01583 0.00000
|
|
2 2S -0.40236 0.00000 0.00000 -0.05849 0.00000
|
|
3 3S -0.23447 0.00000 0.00000 -0.34056 0.00000
|
|
4 4S 14.87579 0.00000 0.00000 3.90793 0.00000
|
|
5 5S 6.05700 0.00000 0.00000 1.04251 0.00000
|
|
6 6PX 0.00000 0.00000 0.11791 0.00000 0.00000
|
|
7 6PY 0.00000 0.11791 0.00000 0.00000 0.06939
|
|
8 6PZ -0.02981 0.00000 0.00000 0.07935 0.00000
|
|
9 7PX 0.00000 0.00000 -0.23968 0.00000 0.00000
|
|
10 7PY 0.00000 -0.23968 0.00000 0.00000 -0.35079
|
|
11 7PZ 0.16656 0.00000 0.00000 -0.46543 0.00000
|
|
12 8PX 0.00000 0.00000 -13.19753 0.00000 0.00000
|
|
13 8PY 0.00000 -13.19753 0.00000 0.00000 0.18530
|
|
14 8PZ -6.95571 0.00000 0.00000 -0.08044 0.00000
|
|
15 9PX 0.00000 0.00000 -1.77772 0.00000 0.00000
|
|
16 9PY 0.00000 -1.77772 0.00000 0.00000 -0.09420
|
|
17 9PZ -0.54943 0.00000 0.00000 -0.22965 0.00000
|
|
18 10D 0 -0.00360 0.00000 0.00000 -0.90246 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.13049 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.13049 0.00000 0.00000 -0.62495
|
|
21 10D+2 0.00000 -0.14137 0.00000 0.00000 0.90366
|
|
22 10D-2 0.00000 0.00000 -0.14137 0.00000 0.00000
|
|
23 11D 0 -0.00573 0.00000 0.00000 -0.14967 0.00000
|
|
24 11D+1 0.00000 0.00000 4.69006 0.00000 0.00000
|
|
25 11D-1 0.00000 4.69006 0.00000 0.00000 0.29279
|
|
26 11D+2 0.00000 2.73518 0.00000 0.00000 -0.53169
|
|
27 11D-2 0.00000 0.00000 2.73518 0.00000 0.00000
|
|
28 2 H 1S -0.09132 0.24768 0.00000 0.37789 -0.10665
|
|
29 2S -6.64445 16.82470 0.00000 -1.73195 0.55504
|
|
30 3S -1.02428 2.21640 0.00000 -0.15861 0.18893
|
|
31 4PX 0.00000 0.00000 -0.01257 0.00000 0.00000
|
|
32 4PY -0.00873 0.03658 0.00000 0.04256 -0.01403
|
|
33 4PZ 0.02017 -0.03263 0.00000 0.05828 -0.06822
|
|
34 5PX 0.00000 0.00000 1.00535 0.00000 0.00000
|
|
35 5PY 2.42007 -4.72442 0.00000 0.32881 -0.44976
|
|
36 5PZ -1.39703 3.53022 0.00000 -0.80963 0.17659
|
|
37 3 H 1S -0.09132 -0.12384 0.21450 0.37789 0.05333
|
|
38 2S -6.64445 -8.41235 14.57061 -1.73195 -0.27752
|
|
39 3S -1.02428 -1.10820 1.91946 -0.15861 -0.09447
|
|
40 4PX -0.00756 -0.02128 0.02429 0.03685 0.04691
|
|
41 4PY 0.00437 -0.00028 -0.02128 -0.02128 0.06722
|
|
42 4PZ 0.02017 0.01631 -0.02826 0.05828 0.03411
|
|
43 5PX 2.09584 2.48106 -3.29198 0.28476 0.10391
|
|
44 5PY -1.21003 -0.42709 2.48106 -0.16440 -0.26978
|
|
45 5PZ -1.39703 -1.76511 3.05726 -0.80963 -0.08830
|
|
46 4 H 1S -0.09132 -0.12384 -0.21450 0.37789 0.05333
|
|
47 2S -6.64445 -8.41235 -14.57061 -1.73195 -0.27752
|
|
48 3S -1.02428 -1.10820 -1.91946 -0.15861 -0.09447
|
|
49 4PX 0.00756 0.02128 0.02429 -0.03685 -0.04691
|
|
50 4PY 0.00437 -0.00028 0.02128 -0.02128 0.06722
|
|
51 4PZ 0.02017 0.01631 0.02826 0.05828 0.03411
|
|
52 5PX -2.09584 -2.48106 -3.29198 -0.28476 -0.10391
|
|
53 5PY -1.21003 -0.42709 -2.48106 -0.16440 -0.26978
|
|
54 5PZ -1.39703 -1.76511 -3.05726 -0.80963 -0.08830
|
|
36 37 38 39 40
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.87528 0.89860 0.94177 0.94177 0.97580
|
|
1 1 P 1S 0.00000 -0.02210 0.00000 0.00000 -0.04183
|
|
2 2S 0.00000 -0.10843 0.00000 0.00000 -0.21440
|
|
3 3S 0.00000 -0.53578 0.00000 0.00000 -1.00597
|
|
4 4S 0.00000 3.85001 0.00000 0.00000 7.55662
|
|
5 5S 0.00000 -2.84610 0.00000 0.00000 4.44843
|
|
6 6PX 0.06939 0.00000 0.18557 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.18557 0.00000
|
|
8 6PZ 0.00000 0.26016 0.00000 0.00000 -0.12173
|
|
9 7PX -0.35079 0.00000 -1.08417 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.08417 0.00000
|
|
11 7PZ 0.00000 -1.33538 0.00000 0.00000 0.45410
|
|
12 8PX 0.18530 0.00000 0.81494 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.81494 0.00000
|
|
14 8PZ 0.00000 2.33455 0.00000 0.00000 -3.23134
|
|
15 9PX -0.09420 0.00000 0.14488 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.14488 0.00000
|
|
17 9PZ 0.00000 0.51291 0.00000 0.00000 -0.85220
|
|
18 10D 0 0.00000 0.47622 0.00000 0.00000 0.50814
|
|
19 10D+1 -0.62495 0.00000 0.65528 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.65528 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.11556 0.00000
|
|
22 10D-2 0.90366 0.00000 0.11556 0.00000 0.00000
|
|
23 11D 0 0.00000 -1.78529 0.00000 0.00000 -0.60903
|
|
24 11D+1 0.29279 0.00000 -1.26619 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -1.26619 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.38899 0.00000
|
|
27 11D-2 -0.53169 0.00000 0.38899 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.02755 0.00000 -0.49042 0.75183
|
|
29 2S 0.00000 -0.16246 0.00000 2.11657 -4.25103
|
|
30 3S 0.00000 0.41856 0.00000 0.16819 -0.62559
|
|
31 4PX 0.09430 0.00000 -0.02094 0.00000 0.00000
|
|
32 4PY 0.00000 -0.06008 0.00000 0.04992 0.07041
|
|
33 4PZ 0.00000 -0.02333 0.00000 -0.01225 -0.04000
|
|
34 5PX -0.20979 0.00000 -1.15486 0.00000 0.00000
|
|
35 5PY 0.00000 0.13963 0.00000 -1.84315 0.76544
|
|
36 5PZ 0.00000 -1.28222 0.00000 0.74994 -0.64954
|
|
37 3 H 1S -0.09236 -0.02755 -0.42472 0.24521 0.75183
|
|
38 2S 0.48068 -0.16246 1.83300 -1.05828 -4.25103
|
|
39 3S 0.16362 0.41856 0.14566 -0.08410 -0.62559
|
|
40 4PX 0.01305 -0.05203 0.03221 -0.03068 0.06098
|
|
41 4PY 0.04691 0.03004 -0.03068 -0.00322 -0.03521
|
|
42 4PZ -0.05908 -0.02333 -0.01061 0.00613 -0.04000
|
|
43 5PX -0.38977 0.12093 -1.67107 0.29804 0.66289
|
|
44 5PY 0.10391 -0.06982 0.29804 -1.32693 -0.38272
|
|
45 5PZ 0.15294 -1.28222 0.64947 -0.37497 -0.64954
|
|
46 4 H 1S 0.09236 -0.02755 0.42472 0.24521 0.75183
|
|
47 2S -0.48068 -0.16246 -1.83300 -1.05828 -4.25103
|
|
48 3S -0.16362 0.41856 -0.14566 -0.08410 -0.62559
|
|
49 4PX 0.01305 0.05203 0.03221 0.03068 -0.06098
|
|
50 4PY -0.04691 0.03004 0.03068 -0.00322 -0.03521
|
|
51 4PZ 0.05908 -0.02333 0.01061 0.00613 -0.04000
|
|
52 5PX -0.38977 -0.12093 -1.67107 -0.29804 -0.66289
|
|
53 5PY -0.10391 -0.06982 -0.29804 -1.32693 -0.38272
|
|
54 5PZ -0.15294 -1.28222 -0.64947 -0.37497 -0.64954
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.01915 1.01915 1.28716 1.28716 1.50157
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.15366
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.32211
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -4.68311
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 27.00403
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 5.48009
|
|
6 6PX 0.00000 -0.22107 0.00000 -0.00573 0.00000
|
|
7 6PY -0.22107 0.00000 -0.00573 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04176
|
|
9 7PX 0.00000 1.16923 0.00000 -0.15756 0.00000
|
|
10 7PY 1.16923 0.00000 -0.15756 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.42040
|
|
12 8PX 0.00000 -18.49961 0.00000 3.28253 0.00000
|
|
13 8PY -18.49961 0.00000 3.28253 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -11.81722
|
|
15 9PX 0.00000 -0.52723 0.00000 -0.03604 0.00000
|
|
16 9PY -0.52723 0.00000 -0.03604 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.95320
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.32396
|
|
19 10D+1 0.00000 0.51746 0.00000 -0.84531 0.00000
|
|
20 10D-1 0.51746 0.00000 -0.84531 0.00000 0.00000
|
|
21 10D+2 0.52875 0.00000 -0.74989 0.00000 0.00000
|
|
22 10D-2 0.00000 0.52875 0.00000 -0.74989 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.45744
|
|
24 11D+1 0.00000 5.24842 0.00000 -0.83082 0.00000
|
|
25 11D-1 5.24842 0.00000 -0.83082 0.00000 0.00000
|
|
26 11D+2 3.06656 0.00000 0.08618 0.00000 0.00000
|
|
27 11D-2 0.00000 3.06656 0.00000 0.08618 0.00000
|
|
28 2 H 1S -0.54971 0.00000 -1.11856 0.00000 -0.41832
|
|
29 2S 23.13242 0.00000 -2.08945 0.00000 -10.04629
|
|
30 3S 0.00033 0.00000 -0.16320 0.00000 -0.73920
|
|
31 4PX 0.00000 0.03585 0.00000 0.05507 0.00000
|
|
32 4PY -0.12058 0.00000 -0.06044 0.00000 0.04355
|
|
33 4PZ 0.09520 0.00000 0.07874 0.00000 -0.14659
|
|
34 5PX 0.00000 0.95327 0.00000 -0.73257 0.00000
|
|
35 5PY -6.09200 0.00000 0.62536 0.00000 3.41589
|
|
36 5PZ 4.33438 0.00000 -0.70151 0.00000 -0.84184
|
|
37 3 H 1S 0.27485 -0.47606 0.55928 -0.96870 -0.41832
|
|
38 2S -11.56621 20.03326 1.04472 -1.80951 -10.04629
|
|
39 3S -0.00017 0.00029 0.08160 -0.14133 -0.73920
|
|
40 4PX 0.06774 -0.08147 0.05002 -0.03156 0.03772
|
|
41 4PY -0.00325 0.06774 0.02619 0.05002 -0.02178
|
|
42 4PZ -0.04760 0.08245 -0.03937 0.06819 -0.14659
|
|
43 5PX 3.05069 -4.33068 -0.58800 0.28587 2.95825
|
|
44 5PY -0.80805 3.05069 -0.39309 -0.58800 -1.70795
|
|
45 5PZ -2.16719 3.75368 0.35076 -0.60753 -0.84184
|
|
46 4 H 1S 0.27485 0.47606 0.55928 0.96870 -0.41832
|
|
47 2S -11.56621 -20.03326 1.04472 1.80951 -10.04629
|
|
48 3S -0.00017 -0.00029 0.08160 0.14133 -0.73920
|
|
49 4PX -0.06774 -0.08147 -0.05002 -0.03156 -0.03772
|
|
50 4PY -0.00325 -0.06774 0.02619 -0.05002 -0.02178
|
|
51 4PZ -0.04760 -0.08245 -0.03937 -0.06819 -0.14659
|
|
52 5PX -3.05069 -4.33068 0.58800 0.28587 -2.95825
|
|
53 5PY -0.80805 -3.05069 -0.39309 0.58800 -1.70795
|
|
54 5PZ -2.16719 -3.75368 0.35076 0.60753 -0.84184
|
|
46 47 48 49 50
|
|
(A2)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.77852 1.81076 1.81076 2.00811 2.00811
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.00266 0.00000 -0.02924
|
|
7 6PY 0.00000 -0.00266 0.00000 -0.02924 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.10222 0.00000 0.22387
|
|
10 7PY 0.00000 0.10222 0.00000 0.22387 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.92938 0.00000 -2.17441
|
|
13 8PY 0.00000 -1.92938 0.00000 -2.17441 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.08413 0.00000 -0.03629
|
|
16 9PY 0.00000 0.08413 0.00000 -0.03629 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.12027 0.00000 0.20743
|
|
20 10D-1 0.00000 -0.12027 0.00000 0.20743 0.00000
|
|
21 10D+2 0.00000 -0.00214 0.00000 -0.54347 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00214 0.00000 -0.54347
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.78182 0.00000 0.43913
|
|
25 11D-1 0.00000 0.78182 0.00000 0.43913 0.00000
|
|
26 11D+2 0.00000 0.38580 0.00000 0.93340 0.00000
|
|
27 11D-2 0.00000 0.00000 0.38580 0.00000 0.93340
|
|
28 2 H 1S 0.00000 -0.05822 0.00000 -0.10729 0.00000
|
|
29 2S 0.00000 2.82291 0.00000 2.93100 0.00000
|
|
30 3S 0.00000 0.00429 0.00000 0.10608 0.00000
|
|
31 4PX 0.66261 0.00000 0.39211 0.00000 0.85809
|
|
32 4PY 0.00000 0.63833 0.00000 -0.01785 0.00000
|
|
33 4PZ 0.00000 0.58106 0.00000 -0.54381 0.00000
|
|
34 5PX -0.53004 0.00000 -0.18274 0.00000 -0.47152
|
|
35 5PY 0.00000 -1.18142 0.00000 -0.63427 0.00000
|
|
36 5PZ 0.00000 0.02585 0.00000 0.88188 0.00000
|
|
37 3 H 1S 0.00000 0.02911 -0.05042 0.05365 -0.09292
|
|
38 2S 0.00000 -1.41145 2.44471 -1.46550 2.53832
|
|
39 3S 0.00000 -0.00215 0.00372 -0.05304 0.09187
|
|
40 4PX -0.33130 -0.10662 0.57678 0.37929 0.20113
|
|
41 4PY -0.57383 0.45367 -0.10662 0.63910 0.37929
|
|
42 4PZ 0.00000 -0.29053 0.50322 0.27191 -0.47096
|
|
43 5PX 0.26502 0.43244 -0.93175 0.07047 -0.59359
|
|
44 5PY 0.45903 -0.43241 0.43244 -0.51221 0.07047
|
|
45 5PZ 0.00000 -0.01293 0.02239 -0.44094 0.76373
|
|
46 4 H 1S 0.00000 0.02911 0.05042 0.05365 0.09292
|
|
47 2S 0.00000 -1.41145 -2.44471 -1.46550 -2.53832
|
|
48 3S 0.00000 -0.00215 -0.00372 -0.05304 -0.09187
|
|
49 4PX -0.33130 0.10662 0.57678 -0.37929 0.20113
|
|
50 4PY 0.57383 0.45367 0.10662 0.63910 -0.37929
|
|
51 4PZ 0.00000 -0.29053 -0.50322 0.27191 0.47096
|
|
52 5PX 0.26502 -0.43244 -0.93175 -0.07047 -0.59359
|
|
53 5PY -0.45903 -0.43241 -0.43244 -0.51221 -0.07047
|
|
54 5PZ 0.00000 -0.01293 -0.02239 -0.44094 -0.76373
|
|
51 52 53 54
|
|
(A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.04214 2.34380 2.37817 2.37817
|
|
1 1 P 1S -0.05537 0.02923 0.00000 0.00000
|
|
2 2S -0.32000 -0.20250 0.00000 0.00000
|
|
3 3S -1.45429 0.19384 0.00000 0.00000
|
|
4 4S 7.38740 2.45408 0.00000 0.00000
|
|
5 5S 1.09565 1.12150 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.19178 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.19178
|
|
8 6PZ -0.00742 0.13984 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.95681 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.95681
|
|
11 7PZ 0.16673 -0.65756 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.25321 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.25321
|
|
14 8PZ -2.60632 -1.26592 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.38584 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.38584
|
|
17 9PZ 0.05586 -0.24819 0.00000 0.00000
|
|
18 10D 0 0.47716 0.13918 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.95704 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.95704
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.56841
|
|
22 10D-2 0.00000 0.00000 0.56841 0.00000
|
|
23 11D 0 -0.25927 0.12448 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.32060 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.32060
|
|
26 11D+2 0.00000 0.00000 0.00000 0.15255
|
|
27 11D-2 0.00000 0.00000 -0.15255 0.00000
|
|
28 2 H 1S -0.06159 -0.27500 0.00000 -0.67630
|
|
29 2S -2.56233 -1.24896 0.00000 0.32443
|
|
30 3S -0.15326 -0.11708 0.00000 0.63841
|
|
31 4PX 0.00000 0.00000 0.35727 0.00000
|
|
32 4PY 0.10629 0.80872 0.00000 0.95757
|
|
33 4PZ 0.69128 -0.13596 0.00000 -0.71330
|
|
34 5PX 0.00000 0.00000 -0.17032 0.00000
|
|
35 5PY 0.73913 0.08771 0.00000 -0.25312
|
|
36 5PZ -0.76889 -0.01863 0.00000 0.21185
|
|
37 3 H 1S -0.06159 -0.27500 0.58569 0.33815
|
|
38 2S -2.56233 -1.24896 -0.28096 -0.16221
|
|
39 3S -0.15326 -0.11708 -0.55288 -0.31920
|
|
40 4PX 0.09205 0.70037 -0.62886 -0.56934
|
|
41 4PY -0.05314 -0.40436 0.56934 -0.02856
|
|
42 4PZ 0.69128 -0.13596 0.61774 0.35665
|
|
43 5PX 0.64011 0.07596 0.14726 0.18335
|
|
44 5PY -0.36956 -0.04385 -0.18335 0.06446
|
|
45 5PZ -0.76889 -0.01863 -0.18347 -0.10592
|
|
46 4 H 1S -0.06159 -0.27500 -0.58569 0.33815
|
|
47 2S -2.56233 -1.24896 0.28096 -0.16221
|
|
48 3S -0.15326 -0.11708 0.55288 -0.31920
|
|
49 4PX -0.09205 -0.70037 -0.62886 0.56934
|
|
50 4PY -0.05314 -0.40436 -0.56934 -0.02856
|
|
51 4PZ 0.69128 -0.13596 -0.61774 0.35665
|
|
52 5PX -0.64011 -0.07596 0.14726 -0.18335
|
|
53 5PY -0.36956 -0.04385 0.18335 0.06446
|
|
54 5PZ -0.76889 -0.01863 0.18347 -0.10592
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.07973
|
|
2 2S -0.30195 1.14701
|
|
3 3S 0.02177 -0.07914 0.22682
|
|
4 4S 0.05182 -0.21750 0.22422 0.28564
|
|
5 5S 0.00353 -0.01610 0.01033 0.02239 0.00303
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00345 0.01317 -0.02731 -0.05932 -0.00701
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00896 -0.03641 0.06318 0.15583 0.02390
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00302 -0.00688 0.07386 0.14477 0.02000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00070 -0.00240 0.00830 0.01532 0.00201
|
|
18 10D 0 -0.00033 0.00130 -0.00230 -0.00341 -0.00036
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00041 -0.00194 -0.00086 -0.00274 -0.00050
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764
|
|
29 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573
|
|
30 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00092 0.00363 -0.00553 -0.00213 0.00054
|
|
33 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00211 -0.01003 0.00078 0.00349 0.00049
|
|
36 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032
|
|
37 3 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764
|
|
38 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573
|
|
39 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036
|
|
40 4PX -0.00079 0.00314 -0.00479 -0.00184 0.00047
|
|
41 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027
|
|
42 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021
|
|
43 5PX 0.00182 -0.00869 0.00068 0.00302 0.00042
|
|
44 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024
|
|
45 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032
|
|
46 4 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764
|
|
47 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573
|
|
48 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036
|
|
49 4PX 0.00079 -0.00314 0.00479 0.00184 -0.00047
|
|
50 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027
|
|
51 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021
|
|
52 5PX -0.00182 0.00869 -0.00068 -0.00302 -0.00042
|
|
53 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024
|
|
54 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032
|
|
6 7 8 9 10
|
|
6 6PX 1.01793
|
|
7 6PY 0.00000 1.01793
|
|
8 6PZ 0.00000 0.00000 1.03077
|
|
9 7PX -0.04248 0.00000 0.00000 0.12848
|
|
10 7PY 0.00000 -0.04248 0.00000 0.00000 0.12848
|
|
11 7PZ 0.00000 0.00000 -0.07312 0.00000 0.00000
|
|
12 8PX -0.07663 0.00000 0.00000 0.13312 0.00000
|
|
13 8PY 0.00000 -0.07663 0.00000 0.00000 0.13312
|
|
14 8PZ 0.00000 0.00000 -0.08278 0.00000 0.00000
|
|
15 9PX 0.00044 0.00000 0.00000 -0.00056 0.00000
|
|
16 9PY 0.00000 0.00044 0.00000 0.00000 -0.00056
|
|
17 9PZ 0.00000 0.00000 -0.00788 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
19 10D+1 0.01248 0.00000 0.00000 -0.02761 0.00000
|
|
20 10D-1 0.00000 0.01248 0.00000 0.00000 -0.02761
|
|
21 10D+2 0.00000 0.00956 0.00000 0.00000 -0.02028
|
|
22 10D-2 0.00956 0.00000 0.00000 -0.02028 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00381 0.00000 0.00000
|
|
24 11D+1 0.01530 0.00000 0.00000 -0.02339 0.00000
|
|
25 11D-1 0.00000 0.01530 0.00000 0.00000 -0.02339
|
|
26 11D+2 0.00000 0.00733 0.00000 0.00000 -0.01217
|
|
27 11D-2 0.00733 0.00000 0.00000 -0.01217 0.00000
|
|
28 2 H 1S 0.00000 -0.06134 0.03406 0.00000 0.12851
|
|
29 2S 0.00000 0.01156 0.01761 0.00000 -0.00044
|
|
30 3S 0.00000 -0.00487 0.00084 0.00000 0.00858
|
|
31 4PX -0.00116 0.00000 0.00000 0.00221 0.00000
|
|
32 4PY 0.00000 0.00230 -0.00245 0.00000 -0.00498
|
|
33 4PZ 0.00000 -0.00240 -0.00059 0.00000 0.00518
|
|
34 5PX 0.00350 0.00000 0.00000 -0.00416 0.00000
|
|
35 5PY 0.00000 -0.00893 -0.00044 0.00000 0.01493
|
|
36 5PZ 0.00000 0.00652 0.00173 0.00000 -0.01015
|
|
37 3 H 1S -0.05312 0.03067 0.03406 0.11129 -0.06425
|
|
38 2S 0.01001 -0.00578 0.01761 -0.00038 0.00022
|
|
39 3S -0.00422 0.00243 0.00084 0.00743 -0.00429
|
|
40 4PX 0.00143 -0.00150 -0.00212 -0.00319 0.00311
|
|
41 4PY -0.00150 -0.00030 0.00123 0.00311 0.00041
|
|
42 4PZ -0.00208 0.00120 -0.00059 0.00449 -0.00259
|
|
43 5PX -0.00582 0.00538 -0.00038 0.01016 -0.00827
|
|
44 5PY 0.00538 0.00039 0.00022 -0.00827 0.00061
|
|
45 5PZ 0.00565 -0.00326 0.00173 -0.00879 0.00508
|
|
46 4 H 1S 0.05312 0.03067 0.03406 -0.11129 -0.06425
|
|
47 2S -0.01001 -0.00578 0.01761 0.00038 0.00022
|
|
48 3S 0.00422 0.00243 0.00084 -0.00743 -0.00429
|
|
49 4PX 0.00143 0.00150 0.00212 -0.00319 -0.00311
|
|
50 4PY 0.00150 -0.00030 0.00123 -0.00311 0.00041
|
|
51 4PZ 0.00208 0.00120 -0.00059 -0.00449 -0.00259
|
|
52 5PX -0.00582 -0.00538 0.00038 0.01016 0.00827
|
|
53 5PY -0.00538 0.00039 0.00022 0.00827 0.00061
|
|
54 5PZ -0.00565 -0.00326 0.00173 0.00879 0.00508
|
|
11 12 13 14 15
|
|
11 7PZ 0.19764
|
|
12 8PX 0.00000 0.13899
|
|
13 8PY 0.00000 0.00000 0.13899
|
|
14 8PZ 0.16595 0.00000 0.00000 0.14271
|
|
15 9PX 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
17 9PZ 0.01641 0.00000 0.00000 0.01417 0.00000
|
|
18 10D 0 -0.00277 0.00000 0.00000 -0.00245 0.00000
|
|
19 10D+1 0.00000 -0.02871 0.00000 0.00000 0.00012
|
|
20 10D-1 0.00000 0.00000 -0.02871 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02111 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.02111 0.00000 0.00000 0.00009
|
|
23 11D 0 -0.00448 0.00000 0.00000 -0.00382 0.00000
|
|
24 11D+1 0.00000 -0.02448 0.00000 0.00000 0.00010
|
|
25 11D-1 0.00000 0.00000 -0.02448 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.01272 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.01272 0.00000 0.00000 0.00005
|
|
28 2 H 1S -0.07211 0.00000 0.13376 -0.05425 0.00000
|
|
29 2S -0.04613 0.00000 -0.00083 -0.03710 0.00000
|
|
30 3S -0.00292 0.00000 0.00896 -0.00236 0.00000
|
|
31 4PX 0.00000 0.00230 0.00000 0.00000 -0.00001
|
|
32 4PY 0.00541 0.00000 -0.00518 0.00389 0.00000
|
|
33 4PZ 0.00101 0.00000 0.00539 0.00133 0.00000
|
|
34 5PX 0.00000 -0.00438 0.00000 0.00000 0.00002
|
|
35 5PY 0.00328 0.00000 0.01560 0.00245 0.00000
|
|
36 5PZ -0.00239 0.00000 -0.01062 -0.00191 0.00000
|
|
37 3 H 1S -0.07211 0.11584 -0.06688 -0.05425 -0.00049
|
|
38 2S -0.04613 -0.00072 0.00041 -0.03710 0.00000
|
|
39 3S -0.00292 0.00776 -0.00448 -0.00236 -0.00003
|
|
40 4PX 0.00469 -0.00331 0.00324 0.00337 0.00001
|
|
41 4PY -0.00271 0.00324 0.00043 -0.00194 -0.00001
|
|
42 4PZ 0.00101 0.00467 -0.00270 0.00133 -0.00002
|
|
43 5PX 0.00284 0.01060 -0.00865 0.00212 -0.00004
|
|
44 5PY -0.00164 -0.00865 0.00061 -0.00123 0.00004
|
|
45 5PZ -0.00239 -0.00920 0.00531 -0.00191 0.00004
|
|
46 4 H 1S -0.07211 -0.11584 -0.06688 -0.05425 0.00049
|
|
47 2S -0.04613 0.00072 0.00041 -0.03710 0.00000
|
|
48 3S -0.00292 -0.00776 -0.00448 -0.00236 0.00003
|
|
49 4PX -0.00469 -0.00331 -0.00324 -0.00337 0.00001
|
|
50 4PY -0.00271 -0.00324 0.00043 -0.00194 0.00001
|
|
51 4PZ 0.00101 -0.00467 -0.00270 0.00133 0.00002
|
|
52 5PX -0.00284 0.01060 0.00865 -0.00212 -0.00004
|
|
53 5PY -0.00164 0.00865 0.00061 -0.00123 -0.00004
|
|
54 5PZ -0.00239 0.00920 0.00531 -0.00191 -0.00004
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00141
|
|
18 10D 0 0.00000 -0.00025 0.00005
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00594
|
|
20 10D-1 0.00012 0.00000 0.00000 0.00000 0.00594
|
|
21 10D+2 0.00009 0.00000 0.00000 0.00000 0.00437
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00437 0.00000
|
|
23 11D 0 0.00000 -0.00037 0.00006 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00505 0.00000
|
|
25 11D-1 0.00010 0.00000 0.00000 0.00000 0.00505
|
|
26 11D+2 0.00005 0.00000 0.00000 0.00000 0.00263
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00263 0.00000
|
|
28 2 H 1S -0.00056 -0.00501 0.00053 0.00000 -0.02768
|
|
29 2S 0.00000 -0.00366 0.00059 0.00000 0.00013
|
|
30 3S -0.00004 -0.00023 0.00004 0.00000 -0.00185
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
32 4PY 0.00002 0.00035 -0.00003 0.00000 0.00107
|
|
33 4PZ -0.00002 0.00016 -0.00005 0.00000 -0.00112
|
|
34 5PX 0.00000 0.00000 0.00000 0.00090 0.00000
|
|
35 5PY -0.00007 0.00025 -0.00005 0.00000 -0.00322
|
|
36 5PZ 0.00004 -0.00019 0.00003 0.00000 0.00219
|
|
37 3 H 1S 0.00028 -0.00501 0.00053 -0.02397 0.01384
|
|
38 2S 0.00000 -0.00366 0.00059 0.00012 -0.00007
|
|
39 3S 0.00002 -0.00023 0.00004 -0.00160 0.00093
|
|
40 4PX -0.00001 0.00030 -0.00002 0.00069 -0.00067
|
|
41 4PY 0.00000 -0.00017 0.00001 -0.00067 -0.00009
|
|
42 4PZ 0.00001 0.00016 -0.00005 -0.00097 0.00056
|
|
43 5PX 0.00004 0.00022 -0.00004 -0.00219 0.00178
|
|
44 5PY 0.00000 -0.00013 0.00002 0.00178 -0.00013
|
|
45 5PZ -0.00002 -0.00019 0.00003 0.00190 -0.00110
|
|
46 4 H 1S 0.00028 -0.00501 0.00053 0.02397 0.01384
|
|
47 2S 0.00000 -0.00366 0.00059 -0.00012 -0.00007
|
|
48 3S 0.00002 -0.00023 0.00004 0.00160 0.00093
|
|
49 4PX 0.00001 -0.00030 0.00002 0.00069 0.00067
|
|
50 4PY 0.00000 -0.00017 0.00001 0.00067 -0.00009
|
|
51 4PZ 0.00001 0.00016 -0.00005 0.00097 0.00056
|
|
52 5PX -0.00004 -0.00022 0.00004 -0.00219 -0.00178
|
|
53 5PY 0.00000 -0.00013 0.00002 -0.00178 -0.00013
|
|
54 5PZ -0.00002 -0.00019 0.00003 -0.00190 -0.00110
|
|
21 22 23 24 25
|
|
21 10D+2 0.00321
|
|
22 10D-2 0.00000 0.00321
|
|
23 11D 0 0.00000 0.00000 0.00011
|
|
24 11D+1 0.00000 0.00371 0.00000 0.00432
|
|
25 11D-1 0.00371 0.00000 0.00000 0.00000 0.00432
|
|
26 11D+2 0.00193 0.00000 0.00000 0.00000 0.00224
|
|
27 11D-2 0.00000 0.00193 0.00000 0.00224 0.00000
|
|
28 2 H 1S -0.02034 0.00000 0.00188 0.00000 -0.02354
|
|
29 2S 0.00010 0.00000 0.00101 0.00000 0.00017
|
|
30 3S -0.00136 0.00000 0.00007 0.00000 -0.00158
|
|
31 4PX 0.00000 -0.00035 0.00000 -0.00041 0.00000
|
|
32 4PY 0.00079 0.00000 -0.00015 0.00000 0.00091
|
|
33 4PZ -0.00082 0.00000 0.00000 0.00000 -0.00095
|
|
34 5PX 0.00000 0.00066 0.00000 0.00077 0.00000
|
|
35 5PY -0.00237 0.00000 -0.00005 0.00000 -0.00275
|
|
36 5PZ 0.00161 0.00000 0.00005 0.00000 0.00187
|
|
37 3 H 1S 0.01017 -0.01761 0.00188 -0.02038 0.01177
|
|
38 2S -0.00005 0.00009 0.00101 0.00014 -0.00008
|
|
39 3S 0.00068 -0.00118 0.00007 -0.00137 0.00079
|
|
40 4PX -0.00049 0.00050 -0.00013 0.00058 -0.00057
|
|
41 4PY -0.00007 -0.00049 0.00007 -0.00057 -0.00008
|
|
42 4PZ 0.00041 -0.00071 0.00000 -0.00082 0.00047
|
|
43 5PX 0.00131 -0.00161 -0.00004 -0.00187 0.00152
|
|
44 5PY -0.00009 0.00131 0.00003 0.00152 -0.00011
|
|
45 5PZ -0.00081 0.00140 0.00005 0.00162 -0.00094
|
|
46 4 H 1S 0.01017 0.01761 0.00188 0.02038 0.01177
|
|
47 2S -0.00005 -0.00009 0.00101 -0.00014 -0.00008
|
|
48 3S 0.00068 0.00118 0.00007 0.00137 0.00079
|
|
49 4PX 0.00049 0.00050 0.00013 0.00058 0.00057
|
|
50 4PY -0.00007 0.00049 0.00007 0.00057 -0.00008
|
|
51 4PZ 0.00041 0.00071 0.00000 0.00082 0.00047
|
|
52 5PX -0.00131 -0.00161 0.00004 -0.00187 -0.00152
|
|
53 5PY -0.00009 -0.00131 0.00003 -0.00152 -0.00011
|
|
54 5PZ -0.00081 -0.00140 0.00005 -0.00162 -0.00094
|
|
26 27 28 29 30
|
|
26 11D+2 0.00116
|
|
27 11D-2 0.00000 0.00116
|
|
28 2 H 1S -0.01224 0.00000 0.17858
|
|
29 2S 0.00008 0.00000 0.01875 0.01196
|
|
30 3S -0.00082 0.00000 0.00987 0.00068 0.00062
|
|
31 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
32 4PY 0.00047 0.00000 -0.00944 -0.00150 -0.00043
|
|
33 4PZ -0.00049 0.00000 0.00661 -0.00007 0.00035
|
|
34 5PX 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
35 5PY -0.00143 0.00000 0.01387 -0.00111 0.00095
|
|
36 5PZ 0.00097 0.00000 -0.00932 0.00072 -0.00065
|
|
37 3 H 1S 0.00612 -0.01060 -0.01475 0.01973 -0.00306
|
|
38 2S -0.00004 0.00007 0.01973 0.01177 0.00076
|
|
39 3S 0.00041 -0.00071 -0.00306 0.00076 -0.00024
|
|
40 4PX -0.00030 0.00030 -0.00072 -0.00133 0.00012
|
|
41 4PY -0.00004 -0.00030 0.00263 0.00076 0.00008
|
|
42 4PZ 0.00025 -0.00043 -0.00118 -0.00004 -0.00017
|
|
43 5PX 0.00079 -0.00097 -0.00930 -0.00082 -0.00061
|
|
44 5PY -0.00006 0.00079 0.00117 0.00051 0.00007
|
|
45 5PZ -0.00049 0.00084 0.00600 0.00062 0.00038
|
|
46 4 H 1S 0.00612 0.01060 -0.01475 0.01973 -0.00306
|
|
47 2S -0.00004 -0.00007 0.01973 0.01177 0.00076
|
|
48 3S 0.00041 0.00071 -0.00306 0.00076 -0.00024
|
|
49 4PX 0.00030 0.00030 0.00072 0.00133 -0.00012
|
|
50 4PY -0.00004 0.00030 0.00263 0.00076 0.00008
|
|
51 4PZ 0.00025 0.00043 -0.00118 -0.00004 -0.00017
|
|
52 5PX -0.00079 -0.00097 0.00930 0.00082 0.00061
|
|
53 5PY -0.00006 -0.00079 0.00117 0.00051 0.00007
|
|
54 5PZ -0.00049 -0.00084 0.00600 0.00062 0.00038
|
|
31 32 33 34 35
|
|
31 4PX 0.00004
|
|
32 4PY 0.00000 0.00060
|
|
33 4PZ 0.00000 -0.00036 0.00035
|
|
34 5PX -0.00007 0.00000 0.00000 0.00014
|
|
35 5PY 0.00000 -0.00050 0.00063 0.00000 0.00189
|
|
36 5PZ 0.00000 0.00033 -0.00042 0.00000 -0.00126
|
|
37 3 H 1S 0.00192 -0.00194 -0.00118 -0.00364 -0.00864
|
|
38 2S -0.00001 -0.00153 -0.00004 0.00003 -0.00096
|
|
39 3S 0.00013 0.00007 -0.00017 -0.00024 -0.00056
|
|
40 4PX -0.00005 0.00023 -0.00001 0.00010 0.00043
|
|
41 4PY 0.00005 -0.00022 0.00010 -0.00010 0.00001
|
|
42 4PZ 0.00008 -0.00006 0.00004 -0.00015 -0.00028
|
|
43 5PX 0.00018 0.00039 -0.00031 -0.00033 -0.00085
|
|
44 5PY -0.00014 -0.00006 0.00001 0.00027 0.00000
|
|
45 5PZ -0.00015 -0.00026 0.00019 0.00029 0.00053
|
|
46 4 H 1S -0.00192 -0.00194 -0.00118 0.00364 -0.00864
|
|
47 2S 0.00001 -0.00153 -0.00004 -0.00003 -0.00096
|
|
48 3S -0.00013 0.00007 -0.00017 0.00024 -0.00056
|
|
49 4PX -0.00005 -0.00023 0.00001 0.00010 -0.00043
|
|
50 4PY -0.00005 -0.00022 0.00010 0.00010 0.00001
|
|
51 4PZ -0.00008 -0.00006 0.00004 0.00015 -0.00028
|
|
52 5PX 0.00018 -0.00039 0.00031 -0.00033 0.00085
|
|
53 5PY 0.00014 -0.00006 0.00001 -0.00027 0.00000
|
|
54 5PZ 0.00015 -0.00026 0.00019 -0.00029 0.00053
|
|
36 37 38 39 40
|
|
36 5PZ 0.00085
|
|
37 3 H 1S 0.00600 0.17858
|
|
38 2S 0.00062 0.01875 0.01196
|
|
39 3S 0.00038 0.00987 0.00068 0.00062
|
|
40 4PX -0.00030 -0.00817 -0.00130 -0.00038 0.00046
|
|
41 4PY 0.00000 0.00472 0.00075 0.00022 -0.00024
|
|
42 4PZ 0.00019 0.00661 -0.00007 0.00035 -0.00031
|
|
43 5PX 0.00060 0.01201 -0.00096 0.00082 -0.00039
|
|
44 5PY -0.00001 -0.00694 0.00055 -0.00047 0.00019
|
|
45 5PZ -0.00037 -0.00932 0.00072 -0.00065 0.00029
|
|
46 4 H 1S 0.00600 -0.01475 0.01973 -0.00306 -0.00264
|
|
47 2S 0.00062 0.01973 0.01177 0.00076 -0.00132
|
|
48 3S 0.00038 -0.00306 0.00076 -0.00024 -0.00001
|
|
49 4PX 0.00030 0.00264 0.00132 0.00001 -0.00030
|
|
50 4PY 0.00000 -0.00069 0.00078 -0.00015 -0.00009
|
|
51 4PZ 0.00019 -0.00118 -0.00004 -0.00017 -0.00009
|
|
52 5PX -0.00060 0.00566 0.00085 0.00036 -0.00011
|
|
53 5PY -0.00001 0.00747 0.00045 0.00049 -0.00023
|
|
54 5PZ -0.00037 0.00600 0.00062 0.00038 -0.00015
|
|
41 42 43 44 45
|
|
41 4PY 0.00018
|
|
42 4PZ 0.00018 0.00035
|
|
43 5PX 0.00019 0.00054 0.00145
|
|
44 5PY -0.00018 -0.00031 -0.00076 0.00058
|
|
45 5PZ -0.00016 -0.00042 -0.00109 0.00063 0.00085
|
|
46 4 H 1S -0.00069 -0.00118 -0.00566 0.00747 0.00600
|
|
47 2S 0.00078 -0.00004 -0.00085 0.00045 0.00062
|
|
48 3S -0.00015 -0.00017 -0.00036 0.00049 0.00038
|
|
49 4PX 0.00009 0.00009 -0.00011 0.00023 0.00015
|
|
50 4PY 0.00003 -0.00004 -0.00031 0.00022 0.00026
|
|
51 4PZ -0.00004 0.00004 -0.00017 0.00027 0.00019
|
|
52 5PX 0.00031 0.00017 0.00017 -0.00056 -0.00031
|
|
53 5PY 0.00022 0.00027 0.00056 -0.00050 -0.00052
|
|
54 5PZ 0.00026 0.00019 0.00031 -0.00052 -0.00037
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.17858
|
|
47 2S 0.01875 0.01196
|
|
48 3S 0.00987 0.00068 0.00062
|
|
49 4PX 0.00817 0.00130 0.00038 0.00046
|
|
50 4PY 0.00472 0.00075 0.00022 0.00024 0.00018
|
|
51 4PZ 0.00661 -0.00007 0.00035 0.00031 0.00018
|
|
52 5PX -0.01201 0.00096 -0.00082 -0.00039 -0.00019
|
|
53 5PY -0.00694 0.00055 -0.00047 -0.00019 -0.00018
|
|
54 5PZ -0.00932 0.00072 -0.00065 -0.00029 -0.00016
|
|
51 52 53 54
|
|
51 4PZ 0.00035
|
|
52 5PX -0.00054 0.00145
|
|
53 5PY -0.00031 0.00076 0.00058
|
|
54 5PZ -0.00042 0.00109 0.00063 0.00085
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.07973
|
|
2 2S -0.30195 1.14701
|
|
3 3S 0.02177 -0.07914 0.22682
|
|
4 4S 0.05182 -0.21750 0.22422 0.28564
|
|
5 5S 0.00353 -0.01610 0.01033 0.02239 0.00303
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00345 0.01317 -0.02731 -0.05932 -0.00701
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00896 -0.03641 0.06318 0.15583 0.02390
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00302 -0.00688 0.07386 0.14477 0.02000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00070 -0.00240 0.00830 0.01532 0.00201
|
|
18 10D 0 -0.00033 0.00130 -0.00230 -0.00341 -0.00036
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00041 -0.00194 -0.00086 -0.00274 -0.00050
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764
|
|
29 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573
|
|
30 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00092 0.00363 -0.00553 -0.00213 0.00054
|
|
33 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00211 -0.01003 0.00078 0.00349 0.00049
|
|
36 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032
|
|
37 3 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764
|
|
38 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573
|
|
39 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036
|
|
40 4PX -0.00079 0.00314 -0.00479 -0.00184 0.00047
|
|
41 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027
|
|
42 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021
|
|
43 5PX 0.00182 -0.00869 0.00068 0.00302 0.00042
|
|
44 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024
|
|
45 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032
|
|
46 4 H 1S 0.00702 -0.02637 0.04595 0.00342 -0.00764
|
|
47 2S -0.00698 0.03303 -0.00582 -0.03208 -0.00573
|
|
48 3S -0.00027 0.00136 -0.00032 -0.00191 -0.00036
|
|
49 4PX 0.00079 -0.00314 0.00479 0.00184 -0.00047
|
|
50 4PY 0.00046 -0.00181 0.00277 0.00106 -0.00027
|
|
51 4PZ 0.00089 -0.00356 0.00559 0.00543 0.00021
|
|
52 5PX -0.00182 0.00869 -0.00068 -0.00302 -0.00042
|
|
53 5PY -0.00105 0.00502 -0.00039 -0.00174 -0.00024
|
|
54 5PZ -0.00079 0.00383 -0.00056 -0.00212 -0.00032
|
|
6 7 8 9 10
|
|
6 6PX 1.01793
|
|
7 6PY 0.00000 1.01793
|
|
8 6PZ 0.00000 0.00000 1.03077
|
|
9 7PX -0.04248 0.00000 0.00000 0.12848
|
|
10 7PY 0.00000 -0.04248 0.00000 0.00000 0.12848
|
|
11 7PZ 0.00000 0.00000 -0.07312 0.00000 0.00000
|
|
12 8PX -0.07663 0.00000 0.00000 0.13312 0.00000
|
|
13 8PY 0.00000 -0.07663 0.00000 0.00000 0.13312
|
|
14 8PZ 0.00000 0.00000 -0.08278 0.00000 0.00000
|
|
15 9PX 0.00044 0.00000 0.00000 -0.00056 0.00000
|
|
16 9PY 0.00000 0.00044 0.00000 0.00000 -0.00056
|
|
17 9PZ 0.00000 0.00000 -0.00788 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
19 10D+1 0.01248 0.00000 0.00000 -0.02761 0.00000
|
|
20 10D-1 0.00000 0.01248 0.00000 0.00000 -0.02761
|
|
21 10D+2 0.00000 0.00956 0.00000 0.00000 -0.02028
|
|
22 10D-2 0.00956 0.00000 0.00000 -0.02028 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00381 0.00000 0.00000
|
|
24 11D+1 0.01530 0.00000 0.00000 -0.02339 0.00000
|
|
25 11D-1 0.00000 0.01530 0.00000 0.00000 -0.02339
|
|
26 11D+2 0.00000 0.00733 0.00000 0.00000 -0.01217
|
|
27 11D-2 0.00733 0.00000 0.00000 -0.01217 0.00000
|
|
28 2 H 1S 0.00000 -0.06134 0.03406 0.00000 0.12851
|
|
29 2S 0.00000 0.01156 0.01761 0.00000 -0.00044
|
|
30 3S 0.00000 -0.00487 0.00084 0.00000 0.00858
|
|
31 4PX -0.00116 0.00000 0.00000 0.00221 0.00000
|
|
32 4PY 0.00000 0.00230 -0.00245 0.00000 -0.00498
|
|
33 4PZ 0.00000 -0.00240 -0.00059 0.00000 0.00518
|
|
34 5PX 0.00350 0.00000 0.00000 -0.00416 0.00000
|
|
35 5PY 0.00000 -0.00893 -0.00044 0.00000 0.01493
|
|
36 5PZ 0.00000 0.00652 0.00173 0.00000 -0.01015
|
|
37 3 H 1S -0.05312 0.03067 0.03406 0.11129 -0.06425
|
|
38 2S 0.01001 -0.00578 0.01761 -0.00038 0.00022
|
|
39 3S -0.00422 0.00243 0.00084 0.00743 -0.00429
|
|
40 4PX 0.00143 -0.00150 -0.00212 -0.00319 0.00311
|
|
41 4PY -0.00150 -0.00030 0.00123 0.00311 0.00041
|
|
42 4PZ -0.00208 0.00120 -0.00059 0.00449 -0.00259
|
|
43 5PX -0.00582 0.00538 -0.00038 0.01016 -0.00827
|
|
44 5PY 0.00538 0.00039 0.00022 -0.00827 0.00061
|
|
45 5PZ 0.00565 -0.00326 0.00173 -0.00879 0.00508
|
|
46 4 H 1S 0.05312 0.03067 0.03406 -0.11129 -0.06425
|
|
47 2S -0.01001 -0.00578 0.01761 0.00038 0.00022
|
|
48 3S 0.00422 0.00243 0.00084 -0.00743 -0.00429
|
|
49 4PX 0.00143 0.00150 0.00212 -0.00319 -0.00311
|
|
50 4PY 0.00150 -0.00030 0.00123 -0.00311 0.00041
|
|
51 4PZ 0.00208 0.00120 -0.00059 -0.00449 -0.00259
|
|
52 5PX -0.00582 -0.00538 0.00038 0.01016 0.00827
|
|
53 5PY -0.00538 0.00039 0.00022 0.00827 0.00061
|
|
54 5PZ -0.00565 -0.00326 0.00173 0.00879 0.00508
|
|
11 12 13 14 15
|
|
11 7PZ 0.19764
|
|
12 8PX 0.00000 0.13899
|
|
13 8PY 0.00000 0.00000 0.13899
|
|
14 8PZ 0.16595 0.00000 0.00000 0.14271
|
|
15 9PX 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
17 9PZ 0.01641 0.00000 0.00000 0.01417 0.00000
|
|
18 10D 0 -0.00277 0.00000 0.00000 -0.00245 0.00000
|
|
19 10D+1 0.00000 -0.02871 0.00000 0.00000 0.00012
|
|
20 10D-1 0.00000 0.00000 -0.02871 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02111 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.02111 0.00000 0.00000 0.00009
|
|
23 11D 0 -0.00448 0.00000 0.00000 -0.00382 0.00000
|
|
24 11D+1 0.00000 -0.02448 0.00000 0.00000 0.00010
|
|
25 11D-1 0.00000 0.00000 -0.02448 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.01272 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.01272 0.00000 0.00000 0.00005
|
|
28 2 H 1S -0.07211 0.00000 0.13376 -0.05425 0.00000
|
|
29 2S -0.04613 0.00000 -0.00083 -0.03710 0.00000
|
|
30 3S -0.00292 0.00000 0.00896 -0.00236 0.00000
|
|
31 4PX 0.00000 0.00230 0.00000 0.00000 -0.00001
|
|
32 4PY 0.00541 0.00000 -0.00518 0.00389 0.00000
|
|
33 4PZ 0.00101 0.00000 0.00539 0.00133 0.00000
|
|
34 5PX 0.00000 -0.00438 0.00000 0.00000 0.00002
|
|
35 5PY 0.00328 0.00000 0.01560 0.00245 0.00000
|
|
36 5PZ -0.00239 0.00000 -0.01062 -0.00191 0.00000
|
|
37 3 H 1S -0.07211 0.11584 -0.06688 -0.05425 -0.00049
|
|
38 2S -0.04613 -0.00072 0.00041 -0.03710 0.00000
|
|
39 3S -0.00292 0.00776 -0.00448 -0.00236 -0.00003
|
|
40 4PX 0.00469 -0.00331 0.00324 0.00337 0.00001
|
|
41 4PY -0.00271 0.00324 0.00043 -0.00194 -0.00001
|
|
42 4PZ 0.00101 0.00467 -0.00270 0.00133 -0.00002
|
|
43 5PX 0.00284 0.01060 -0.00865 0.00212 -0.00004
|
|
44 5PY -0.00164 -0.00865 0.00061 -0.00123 0.00004
|
|
45 5PZ -0.00239 -0.00920 0.00531 -0.00191 0.00004
|
|
46 4 H 1S -0.07211 -0.11584 -0.06688 -0.05425 0.00049
|
|
47 2S -0.04613 0.00072 0.00041 -0.03710 0.00000
|
|
48 3S -0.00292 -0.00776 -0.00448 -0.00236 0.00003
|
|
49 4PX -0.00469 -0.00331 -0.00324 -0.00337 0.00001
|
|
50 4PY -0.00271 -0.00324 0.00043 -0.00194 0.00001
|
|
51 4PZ 0.00101 -0.00467 -0.00270 0.00133 0.00002
|
|
52 5PX -0.00284 0.01060 0.00865 -0.00212 -0.00004
|
|
53 5PY -0.00164 0.00865 0.00061 -0.00123 -0.00004
|
|
54 5PZ -0.00239 0.00920 0.00531 -0.00191 -0.00004
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00141
|
|
18 10D 0 0.00000 -0.00025 0.00005
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00594
|
|
20 10D-1 0.00012 0.00000 0.00000 0.00000 0.00594
|
|
21 10D+2 0.00009 0.00000 0.00000 0.00000 0.00437
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00437 0.00000
|
|
23 11D 0 0.00000 -0.00037 0.00006 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00505 0.00000
|
|
25 11D-1 0.00010 0.00000 0.00000 0.00000 0.00505
|
|
26 11D+2 0.00005 0.00000 0.00000 0.00000 0.00263
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00263 0.00000
|
|
28 2 H 1S -0.00056 -0.00501 0.00053 0.00000 -0.02768
|
|
29 2S 0.00000 -0.00366 0.00059 0.00000 0.00013
|
|
30 3S -0.00004 -0.00023 0.00004 0.00000 -0.00185
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
32 4PY 0.00002 0.00035 -0.00003 0.00000 0.00107
|
|
33 4PZ -0.00002 0.00016 -0.00005 0.00000 -0.00112
|
|
34 5PX 0.00000 0.00000 0.00000 0.00090 0.00000
|
|
35 5PY -0.00007 0.00025 -0.00005 0.00000 -0.00322
|
|
36 5PZ 0.00004 -0.00019 0.00003 0.00000 0.00219
|
|
37 3 H 1S 0.00028 -0.00501 0.00053 -0.02397 0.01384
|
|
38 2S 0.00000 -0.00366 0.00059 0.00012 -0.00007
|
|
39 3S 0.00002 -0.00023 0.00004 -0.00160 0.00093
|
|
40 4PX -0.00001 0.00030 -0.00002 0.00069 -0.00067
|
|
41 4PY 0.00000 -0.00017 0.00001 -0.00067 -0.00009
|
|
42 4PZ 0.00001 0.00016 -0.00005 -0.00097 0.00056
|
|
43 5PX 0.00004 0.00022 -0.00004 -0.00219 0.00178
|
|
44 5PY 0.00000 -0.00013 0.00002 0.00178 -0.00013
|
|
45 5PZ -0.00002 -0.00019 0.00003 0.00190 -0.00110
|
|
46 4 H 1S 0.00028 -0.00501 0.00053 0.02397 0.01384
|
|
47 2S 0.00000 -0.00366 0.00059 -0.00012 -0.00007
|
|
48 3S 0.00002 -0.00023 0.00004 0.00160 0.00093
|
|
49 4PX 0.00001 -0.00030 0.00002 0.00069 0.00067
|
|
50 4PY 0.00000 -0.00017 0.00001 0.00067 -0.00009
|
|
51 4PZ 0.00001 0.00016 -0.00005 0.00097 0.00056
|
|
52 5PX -0.00004 -0.00022 0.00004 -0.00219 -0.00178
|
|
53 5PY 0.00000 -0.00013 0.00002 -0.00178 -0.00013
|
|
54 5PZ -0.00002 -0.00019 0.00003 -0.00190 -0.00110
|
|
21 22 23 24 25
|
|
21 10D+2 0.00321
|
|
22 10D-2 0.00000 0.00321
|
|
23 11D 0 0.00000 0.00000 0.00011
|
|
24 11D+1 0.00000 0.00371 0.00000 0.00432
|
|
25 11D-1 0.00371 0.00000 0.00000 0.00000 0.00432
|
|
26 11D+2 0.00193 0.00000 0.00000 0.00000 0.00224
|
|
27 11D-2 0.00000 0.00193 0.00000 0.00224 0.00000
|
|
28 2 H 1S -0.02034 0.00000 0.00188 0.00000 -0.02354
|
|
29 2S 0.00010 0.00000 0.00101 0.00000 0.00017
|
|
30 3S -0.00136 0.00000 0.00007 0.00000 -0.00158
|
|
31 4PX 0.00000 -0.00035 0.00000 -0.00041 0.00000
|
|
32 4PY 0.00079 0.00000 -0.00015 0.00000 0.00091
|
|
33 4PZ -0.00082 0.00000 0.00000 0.00000 -0.00095
|
|
34 5PX 0.00000 0.00066 0.00000 0.00077 0.00000
|
|
35 5PY -0.00237 0.00000 -0.00005 0.00000 -0.00275
|
|
36 5PZ 0.00161 0.00000 0.00005 0.00000 0.00187
|
|
37 3 H 1S 0.01017 -0.01761 0.00188 -0.02038 0.01177
|
|
38 2S -0.00005 0.00009 0.00101 0.00014 -0.00008
|
|
39 3S 0.00068 -0.00118 0.00007 -0.00137 0.00079
|
|
40 4PX -0.00049 0.00050 -0.00013 0.00058 -0.00057
|
|
41 4PY -0.00007 -0.00049 0.00007 -0.00057 -0.00008
|
|
42 4PZ 0.00041 -0.00071 0.00000 -0.00082 0.00047
|
|
43 5PX 0.00131 -0.00161 -0.00004 -0.00187 0.00152
|
|
44 5PY -0.00009 0.00131 0.00003 0.00152 -0.00011
|
|
45 5PZ -0.00081 0.00140 0.00005 0.00162 -0.00094
|
|
46 4 H 1S 0.01017 0.01761 0.00188 0.02038 0.01177
|
|
47 2S -0.00005 -0.00009 0.00101 -0.00014 -0.00008
|
|
48 3S 0.00068 0.00118 0.00007 0.00137 0.00079
|
|
49 4PX 0.00049 0.00050 0.00013 0.00058 0.00057
|
|
50 4PY -0.00007 0.00049 0.00007 0.00057 -0.00008
|
|
51 4PZ 0.00041 0.00071 0.00000 0.00082 0.00047
|
|
52 5PX -0.00131 -0.00161 0.00004 -0.00187 -0.00152
|
|
53 5PY -0.00009 -0.00131 0.00003 -0.00152 -0.00011
|
|
54 5PZ -0.00081 -0.00140 0.00005 -0.00162 -0.00094
|
|
26 27 28 29 30
|
|
26 11D+2 0.00116
|
|
27 11D-2 0.00000 0.00116
|
|
28 2 H 1S -0.01224 0.00000 0.17858
|
|
29 2S 0.00008 0.00000 0.01875 0.01196
|
|
30 3S -0.00082 0.00000 0.00987 0.00068 0.00062
|
|
31 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
32 4PY 0.00047 0.00000 -0.00944 -0.00150 -0.00043
|
|
33 4PZ -0.00049 0.00000 0.00661 -0.00007 0.00035
|
|
34 5PX 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
35 5PY -0.00143 0.00000 0.01387 -0.00111 0.00095
|
|
36 5PZ 0.00097 0.00000 -0.00932 0.00072 -0.00065
|
|
37 3 H 1S 0.00612 -0.01060 -0.01475 0.01973 -0.00306
|
|
38 2S -0.00004 0.00007 0.01973 0.01177 0.00076
|
|
39 3S 0.00041 -0.00071 -0.00306 0.00076 -0.00024
|
|
40 4PX -0.00030 0.00030 -0.00072 -0.00133 0.00012
|
|
41 4PY -0.00004 -0.00030 0.00263 0.00076 0.00008
|
|
42 4PZ 0.00025 -0.00043 -0.00118 -0.00004 -0.00017
|
|
43 5PX 0.00079 -0.00097 -0.00930 -0.00082 -0.00061
|
|
44 5PY -0.00006 0.00079 0.00117 0.00051 0.00007
|
|
45 5PZ -0.00049 0.00084 0.00600 0.00062 0.00038
|
|
46 4 H 1S 0.00612 0.01060 -0.01475 0.01973 -0.00306
|
|
47 2S -0.00004 -0.00007 0.01973 0.01177 0.00076
|
|
48 3S 0.00041 0.00071 -0.00306 0.00076 -0.00024
|
|
49 4PX 0.00030 0.00030 0.00072 0.00133 -0.00012
|
|
50 4PY -0.00004 0.00030 0.00263 0.00076 0.00008
|
|
51 4PZ 0.00025 0.00043 -0.00118 -0.00004 -0.00017
|
|
52 5PX -0.00079 -0.00097 0.00930 0.00082 0.00061
|
|
53 5PY -0.00006 -0.00079 0.00117 0.00051 0.00007
|
|
54 5PZ -0.00049 -0.00084 0.00600 0.00062 0.00038
|
|
31 32 33 34 35
|
|
31 4PX 0.00004
|
|
32 4PY 0.00000 0.00060
|
|
33 4PZ 0.00000 -0.00036 0.00035
|
|
34 5PX -0.00007 0.00000 0.00000 0.00014
|
|
35 5PY 0.00000 -0.00050 0.00063 0.00000 0.00189
|
|
36 5PZ 0.00000 0.00033 -0.00042 0.00000 -0.00126
|
|
37 3 H 1S 0.00192 -0.00194 -0.00118 -0.00364 -0.00864
|
|
38 2S -0.00001 -0.00153 -0.00004 0.00003 -0.00096
|
|
39 3S 0.00013 0.00007 -0.00017 -0.00024 -0.00056
|
|
40 4PX -0.00005 0.00023 -0.00001 0.00010 0.00043
|
|
41 4PY 0.00005 -0.00022 0.00010 -0.00010 0.00001
|
|
42 4PZ 0.00008 -0.00006 0.00004 -0.00015 -0.00028
|
|
43 5PX 0.00018 0.00039 -0.00031 -0.00033 -0.00085
|
|
44 5PY -0.00014 -0.00006 0.00001 0.00027 0.00000
|
|
45 5PZ -0.00015 -0.00026 0.00019 0.00029 0.00053
|
|
46 4 H 1S -0.00192 -0.00194 -0.00118 0.00364 -0.00864
|
|
47 2S 0.00001 -0.00153 -0.00004 -0.00003 -0.00096
|
|
48 3S -0.00013 0.00007 -0.00017 0.00024 -0.00056
|
|
49 4PX -0.00005 -0.00023 0.00001 0.00010 -0.00043
|
|
50 4PY -0.00005 -0.00022 0.00010 0.00010 0.00001
|
|
51 4PZ -0.00008 -0.00006 0.00004 0.00015 -0.00028
|
|
52 5PX 0.00018 -0.00039 0.00031 -0.00033 0.00085
|
|
53 5PY 0.00014 -0.00006 0.00001 -0.00027 0.00000
|
|
54 5PZ 0.00015 -0.00026 0.00019 -0.00029 0.00053
|
|
36 37 38 39 40
|
|
36 5PZ 0.00085
|
|
37 3 H 1S 0.00600 0.17858
|
|
38 2S 0.00062 0.01875 0.01196
|
|
39 3S 0.00038 0.00987 0.00068 0.00062
|
|
40 4PX -0.00030 -0.00817 -0.00130 -0.00038 0.00046
|
|
41 4PY 0.00000 0.00472 0.00075 0.00022 -0.00024
|
|
42 4PZ 0.00019 0.00661 -0.00007 0.00035 -0.00031
|
|
43 5PX 0.00060 0.01201 -0.00096 0.00082 -0.00039
|
|
44 5PY -0.00001 -0.00694 0.00055 -0.00047 0.00019
|
|
45 5PZ -0.00037 -0.00932 0.00072 -0.00065 0.00029
|
|
46 4 H 1S 0.00600 -0.01475 0.01973 -0.00306 -0.00264
|
|
47 2S 0.00062 0.01973 0.01177 0.00076 -0.00132
|
|
48 3S 0.00038 -0.00306 0.00076 -0.00024 -0.00001
|
|
49 4PX 0.00030 0.00264 0.00132 0.00001 -0.00030
|
|
50 4PY 0.00000 -0.00069 0.00078 -0.00015 -0.00009
|
|
51 4PZ 0.00019 -0.00118 -0.00004 -0.00017 -0.00009
|
|
52 5PX -0.00060 0.00566 0.00085 0.00036 -0.00011
|
|
53 5PY -0.00001 0.00747 0.00045 0.00049 -0.00023
|
|
54 5PZ -0.00037 0.00600 0.00062 0.00038 -0.00015
|
|
41 42 43 44 45
|
|
41 4PY 0.00018
|
|
42 4PZ 0.00018 0.00035
|
|
43 5PX 0.00019 0.00054 0.00145
|
|
44 5PY -0.00018 -0.00031 -0.00076 0.00058
|
|
45 5PZ -0.00016 -0.00042 -0.00109 0.00063 0.00085
|
|
46 4 H 1S -0.00069 -0.00118 -0.00566 0.00747 0.00600
|
|
47 2S 0.00078 -0.00004 -0.00085 0.00045 0.00062
|
|
48 3S -0.00015 -0.00017 -0.00036 0.00049 0.00038
|
|
49 4PX 0.00009 0.00009 -0.00011 0.00023 0.00015
|
|
50 4PY 0.00003 -0.00004 -0.00031 0.00022 0.00026
|
|
51 4PZ -0.00004 0.00004 -0.00017 0.00027 0.00019
|
|
52 5PX 0.00031 0.00017 0.00017 -0.00056 -0.00031
|
|
53 5PY 0.00022 0.00027 0.00056 -0.00050 -0.00052
|
|
54 5PZ 0.00026 0.00019 0.00031 -0.00052 -0.00037
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.17858
|
|
47 2S 0.01875 0.01196
|
|
48 3S 0.00987 0.00068 0.00062
|
|
49 4PX 0.00817 0.00130 0.00038 0.00046
|
|
50 4PY 0.00472 0.00075 0.00022 0.00024 0.00018
|
|
51 4PZ 0.00661 -0.00007 0.00035 0.00031 0.00018
|
|
52 5PX -0.01201 0.00096 -0.00082 -0.00039 -0.00019
|
|
53 5PY -0.00694 0.00055 -0.00047 -0.00019 -0.00018
|
|
54 5PZ -0.00932 0.00072 -0.00065 -0.00029 -0.00016
|
|
51 52 53 54
|
|
51 4PZ 0.00035
|
|
52 5PX -0.00054 0.00145
|
|
53 5PY -0.00031 0.00076 0.00058
|
|
54 5PZ -0.00042 0.00109 0.00063 0.00085
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.15946
|
|
2 2S -0.16099 2.29402
|
|
3 3S -0.00167 -0.02805 0.45364
|
|
4 4S 0.00414 -0.12328 0.38140 0.57128
|
|
5 5S 0.00013 -0.00427 0.01081 0.03630 0.00607
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00005 -0.00182 0.02237 0.00231 -0.00438
|
|
29 2S -0.00023 0.00807 -0.00531 -0.04121 -0.00745
|
|
30 3S -0.00001 0.00023 -0.00023 -0.00226 -0.00061
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00001 -0.00031 0.00249 0.00065 -0.00005
|
|
33 4PZ 0.00000 -0.00019 0.00163 0.00108 0.00001
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46 4 H 1S 0.35717
|
|
47 2S 0.02568 0.02393
|
|
48 3S 0.00600 0.00096 0.00125
|
|
49 4PX 0.00000 0.00000 0.00000 0.00092
|
|
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PX 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
53 5PY 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 4PZ 0.00070
|
|
52 5PX 0.00000 0.00290
|
|
53 5PY 0.00000 0.00000 0.00115
|
|
54 5PZ -0.00040 0.00000 0.00000 0.00171
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 2.00012 1.00006 1.00006 0.00000
|
|
2 2S 2.00959 1.00479 1.00479 0.00000
|
|
3 3S 0.87546 0.43773 0.43773 0.00000
|
|
4 4S 0.73729 0.36864 0.36864 0.00000
|
|
5 5S 0.01062 0.00531 0.00531 0.00000
|
|
6 6PX 1.99212 0.99606 0.99606 0.00000
|
|
7 6PY 1.99212 0.99606 0.99606 0.00000
|
|
8 6PZ 1.99398 0.99699 0.99699 0.00000
|
|
9 7PX 0.51188 0.25594 0.25594 0.00000
|
|
10 7PY 0.51188 0.25594 0.25594 0.00000
|
|
11 7PZ 0.70918 0.35459 0.35459 0.00000
|
|
12 8PX 0.60513 0.30257 0.30257 0.00000
|
|
13 8PY 0.60513 0.30257 0.30257 0.00000
|
|
14 8PZ 0.66883 0.33442 0.33442 0.00000
|
|
15 9PX -0.00136 -0.00068 -0.00068 0.00000
|
|
16 9PY -0.00136 -0.00068 -0.00068 0.00000
|
|
17 9PZ 0.03734 0.01867 0.01867 0.00000
|
|
18 10D 0 0.00014 0.00007 0.00007 0.00000
|
|
19 10D+1 0.04625 0.02312 0.02312 0.00000
|
|
20 10D-1 0.04625 0.02312 0.02312 0.00000
|
|
21 10D+2 0.02540 0.01270 0.01270 0.00000
|
|
22 10D-2 0.02540 0.01270 0.01270 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.04017 0.02009 0.02009 0.00000
|
|
25 11D-1 0.04017 0.02009 0.02009 0.00000
|
|
26 11D+2 0.01564 0.00782 0.00782 0.00000
|
|
27 11D-2 0.01564 0.00782 0.00782 0.00000
|
|
28 2 H 1S 0.71709 0.35854 0.35854 0.00000
|
|
29 2S 0.07981 0.03991 0.03991 0.00000
|
|
30 3S 0.00936 0.00468 0.00468 0.00000
|
|
31 4PX 0.00154 0.00077 0.00077 0.00000
|
|
32 4PY 0.01067 0.00533 0.00533 0.00000
|
|
33 4PZ 0.00707 0.00354 0.00354 0.00000
|
|
34 5PX -0.01006 -0.00503 -0.00503 0.00000
|
|
35 5PY 0.02455 0.01227 0.01227 0.00000
|
|
36 5PZ -0.01102 -0.00551 -0.00551 0.00000
|
|
37 3 H 1S 0.71709 0.35854 0.35854 0.00000
|
|
38 2S 0.07981 0.03991 0.03991 0.00000
|
|
39 3S 0.00936 0.00468 0.00468 0.00000
|
|
40 4PX 0.00839 0.00419 0.00419 0.00000
|
|
41 4PY 0.00382 0.00191 0.00191 0.00000
|
|
42 4PZ 0.00707 0.00354 0.00354 0.00000
|
|
43 5PX 0.01590 0.00795 0.00795 0.00000
|
|
44 5PY -0.00141 -0.00070 -0.00070 0.00000
|
|
45 5PZ -0.01102 -0.00551 -0.00551 0.00000
|
|
46 4 H 1S 0.71709 0.35854 0.35854 0.00000
|
|
47 2S 0.07981 0.03991 0.03991 0.00000
|
|
48 3S 0.00936 0.00468 0.00468 0.00000
|
|
49 4PX 0.00839 0.00419 0.00419 0.00000
|
|
50 4PY 0.00382 0.00191 0.00191 0.00000
|
|
51 4PZ 0.00707 0.00354 0.00354 0.00000
|
|
52 5PX 0.01590 0.00795 0.00795 0.00000
|
|
53 5PY -0.00141 -0.00070 -0.00070 0.00000
|
|
54 5PZ -0.01102 -0.00551 -0.00551 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 P 14.560333 0.317555 0.317555 0.317555
|
|
2 H 0.317555 0.453491 0.028978 0.028978
|
|
3 H 0.317555 0.028978 0.453491 0.028978
|
|
4 H 0.317555 0.028978 0.028978 0.453491
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 P 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P -0.512997 0.000000
|
|
2 H 0.170999 0.000000
|
|
3 H 0.170999 0.000000
|
|
4 H 0.170999 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 55.6779
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.7094 Tot= 0.7094
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.9170 YY= -14.9170 ZZ= -17.3515
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.8115 YY= 0.8115 ZZ= -1.6230
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -0.1140 ZZZ= -1.7792 XYY= 0.0000
|
|
XXY= 0.1140 XXZ= -0.2608 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.2608 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -31.5307 YYYY= -31.5307 ZZZZ= -37.4931 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5573 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -10.5102 XXZZ= -11.0777 YYZZ= -11.0777
|
|
XXYZ= 0.5573 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.751352843320D+01 E-N=-8.505032311698D+02 KE= 3.423380081075D+02
|
|
Symmetry A' KE= 3.107870327073D+02
|
|
Symmetry A" KE= 3.155097540026D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -79.955707 106.214748
|
|
2 (A1)--O -7.496344 15.849242
|
|
3 (E)--O -5.390202 14.768165
|
|
4 (E)--O -5.390202 14.768165
|
|
5 (A1)--O -5.388814 14.781597
|
|
6 (A1)--O -0.856409 1.453924
|
|
7 (E)--O -0.518462 1.007322
|
|
8 (E)--O -0.518462 1.007322
|
|
9 (A1)--O -0.388282 1.318518
|
|
10 (A1)--V 0.034535 0.108122
|
|
11 (E)--V 0.070560 0.117676
|
|
12 (E)--V 0.070560 0.117676
|
|
13 (E)--V 0.098786 0.190325
|
|
14 (E)--V 0.098786 0.190325
|
|
15 (A1)--V 0.102533 0.195513
|
|
16 (A1)--V 0.166442 0.475868
|
|
17 (E)--V 0.205831 0.776401
|
|
18 (E)--V 0.205831 0.776401
|
|
19 (A1)--V 0.262917 0.436101
|
|
20 (E)--V 0.264922 0.427492
|
|
21 (E)--V 0.264922 0.427492
|
|
22 (A1)--V 0.358847 0.821921
|
|
23 (E)--V 0.394187 0.627080
|
|
24 (E)--V 0.394187 0.627080
|
|
25 (A2)--V 0.473791 0.533928
|
|
26 (E)--V 0.474552 0.566063
|
|
27 (E)--V 0.474552 0.566063
|
|
28 (E)--V 0.484659 0.529614
|
|
29 (E)--V 0.484659 0.529614
|
|
30 (A1)--V 0.494381 0.769159
|
|
31 (A1)--V 0.553586 1.314529
|
|
32 (E)--V 0.597380 1.061994
|
|
33 (E)--V 0.597380 1.061994
|
|
34 (A1)--V 0.862693 1.511362
|
|
35 (E)--V 0.875284 1.510007
|
|
36 (E)--V 0.875284 1.510007
|
|
37 (A1)--V 0.898604 2.273398
|
|
38 (E)--V 0.941767 1.771994
|
|
39 (E)--V 0.941767 1.771994
|
|
40 (A1)--V 0.975800 2.046224
|
|
41 (E)--V 1.019153 2.090190
|
|
42 (E)--V 1.019153 2.090190
|
|
43 (E)--V 1.287156 2.103749
|
|
44 (E)--V 1.287156 2.103749
|
|
45 (A1)--V 1.501569 2.476607
|
|
46 (A2)--V 1.778524 2.144024
|
|
47 (E)--V 1.810762 2.176901
|
|
48 (E)--V 1.810762 2.176901
|
|
49 (E)--V 2.008114 2.419330
|
|
50 (E)--V 2.008114 2.419330
|
|
51 (A1)--V 2.042141 2.612197
|
|
52 (A1)--V 2.343800 3.448826
|
|
53 (E)--V 2.378174 3.459135
|
|
54 (E)--V 2.378174 3.459135
|
|
Total kinetic energy from orbitals= 3.423380081075D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 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
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H3P1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\P\X,1,1.\H,1,1.42205572,2,122.9486097\H,1,1.42205572,2,122.
|
|
9486097,3,120.,0\H,1,1.42205572,2,122.9486097,3,-120.,0\\Version=ES64L
|
|
-G09RevD.01\State=1-A1\HF=-342.4719682\MP2=-342.6231579\MP3=-342.64762
|
|
57\PUHF=-342.4719682\PMP2-0=-342.6231579\MP4SDQ=-342.6513424\CCSD=-342
|
|
.6518112\CCSD(T)=-342.6567642\RMSD=9.392e-09\PG=C03V [C3(P1),3SGV(H1)]
|
|
\\@
|
|
|
|
|
|
SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED
|
|
YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO
|
|
NOTHING AND SUCCEEDED.
|
|
|
|
-- FROM THE BACK OF A SUGAR PACKET
|
|
Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds.
|
|
File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:41:40 2019.
|