5080 lines
331 KiB
Plaintext
5080 lines
331 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH3SH.inp
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Output=CH3SH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100865.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100866.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) 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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 1.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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S 1 CS
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H 2 SH 1 CSH
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H 1 CHA 2 HACS 3 180. 0
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X 1 1. 2 XCS 3 0. 0
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H 1 CHB 5 HALF 2 90. 0
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H 1 CHB 5 HALF 2 -90. 0
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Variables:
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CS 1.82939
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SH 1.34584
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CHA 1.0914
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CHB 1.0907
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CSH 97.10359
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HACS 106.02326
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XCS 129.48465
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HALF 55.21416
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NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6
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IAtWgt= 12 32 1 1 1 1
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AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.829390
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3 1 0 1.335512 0.000000 1.995822
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4 1 0 -1.048998 0.000000 -0.301256
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5 1 0 0.480253 0.895780 -0.395674
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6 1 0 0.480253 -0.895780 -0.395674
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 S 1.829390 0.000000
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3 H 2.401437 1.345843 0.000000
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4 H 1.091399 2.374879 3.310960 0.000000
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5 H 1.090698 2.446217 2.693166 1.774808 0.000000
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6 H 1.090698 2.446217 2.693166 1.774808 1.791560
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6
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6 H 0.000000
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Stoichiometry CH4S
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Framework group CS[SG(CH2S),X(H2)]
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Deg. of freedom 8
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 -0.047962 1.160518 0.000000
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2 16 0 -0.047962 -0.668872 0.000000
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3 1 0 1.287550 -0.835304 0.000000
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4 1 0 -1.096960 1.461774 0.000000
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5 1 0 0.432291 1.556192 0.895780
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6 1 0 0.432291 1.556192 -0.895780
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---------------------------------------------------------------------
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Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091
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Leave Link 202 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.5
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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: 12 primitive shells out of 106 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000
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0.1510000000D+00 0.1000000000D+01
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Atom S2 Shell 10 S 9 bf 24 - 24 -0.090635670085 -1.263985693276 0.000000000000
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 11 S 8 bf 25 - 25 -0.090635670085 -1.263985693276 0.000000000000
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 12 S 8 bf 26 - 26 -0.090635670085 -1.263985693276 0.000000000000
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000
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0.5070000000D-01 0.1000000000D+01
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Atom S2 Shell 15 P 6 bf 29 - 31 -0.090635670085 -1.263985693276 0.000000000000
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 16 P 6 bf 32 - 34 -0.090635670085 -1.263985693276 0.000000000000
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000
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0.3990000000D-01 0.1000000000D+01
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Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000
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0.4790000000D+00 0.1000000000D+01
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Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000
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0.1520000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 51 - 51 2.433116402610 -1.578496271018 0.000000000000
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 26 S 3 bf 60 - 60 -2.072954395657 2.762352079608 0.000000000000
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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Atom H5 Shell 31 S 3 bf 69 - 69 0.816911367463 2.940776280946 1.692778433249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H5 Shell 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249
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0.2974000000D-01 0.1000000000D+01
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Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249
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0.1410000000D+00 0.1000000000D+01
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Atom H6 Shell 36 S 3 bf 78 - 78 0.816911367463 2.940776280946 -1.692778433249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H6 Shell 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249
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0.2974000000D-01 0.1000000000D+01
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Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249
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0.1410000000D+00 0.1000000000D+01
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There are 62 symmetry adapted cartesian basis functions of A' symmetry.
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There are 28 symmetry adapted cartesian basis functions of A" symmetry.
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There are 58 symmetry adapted basis functions of A' symmetry.
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There are 28 symmetry adapted basis functions of A" symmetry.
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86 basis functions, 168 primitive gaussians, 90 cartesian basis functions
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13 alpha electrons 13 beta electrons
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nuclear repulsion energy 56.0459244567 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.9
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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.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28
|
|
NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28
|
|
Leave Link 302 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 4.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -437.486433364715
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
|
|
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A") (A') (A') (A') (A') (A") (A") (A') (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A") (A')
|
|
(A") (A') (A') (A") (A') (A') (A') (A') (A") (A')
|
|
(A') (A") (A')
|
|
The electronic state of the initial guess is 1-A'.
|
|
Leave Link 401 at Thu Apr 4 18:20:54 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10738605.
|
|
IVT= 45818 IEndB= 45818 NGot= 13421772800 MDV= 13414595685
|
|
LenX= 13414595685 LenY= 13414587144
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -437.629973771833
|
|
DIIS: error= 2.55D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -437.629973771833 IErMin= 1 ErrMin= 2.55D-02
|
|
ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.483 Goal= None Shift= 0.000
|
|
GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -437.710564347174 Delta-E= -0.080590575342 Rises=F Damp=F
|
|
DIIS: error= 1.49D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -437.710564347174 IErMin= 2 ErrMin= 1.49D-02
|
|
ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
|
|
Coeff-Com: 0.234D+00 0.766D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.199D+00 0.801D+00
|
|
Gap= 0.398 Goal= None Shift= 0.000
|
|
RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -437.729134424728 Delta-E= -0.018570077554 Rises=F Damp=F
|
|
DIIS: error= 3.06D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -437.729134424728 IErMin= 3 ErrMin= 3.06D-03
|
|
ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02
|
|
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02
|
|
Coeff-Com: -0.253D-01 0.130D+00 0.896D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.245D-01 0.126D+00 0.899D+00
|
|
Gap= 0.394 Goal= None Shift= 0.000
|
|
RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -437.730223981720 Delta-E= -0.001089556992 Rises=F Damp=F
|
|
DIIS: error= 6.36D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -437.730223981720 IErMin= 4 ErrMin= 6.36D-04
|
|
ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03
|
|
Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -437.730262177149 Delta-E= -0.000038195429 Rises=F Damp=F
|
|
DIIS: error= 1.11D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -437.730262177149 IErMin= 5 ErrMin= 1.11D-04
|
|
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
|
|
Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -437.730265399952 Delta-E= -0.000003222803 Rises=F Damp=F
|
|
DIIS: error= 2.52D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -437.730265399952 IErMin= 6 ErrMin= 2.52D-05
|
|
ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01
|
|
Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -437.730265554104 Delta-E= -0.000000154152 Rises=F Damp=F
|
|
DIIS: error= 7.26D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -437.730265554104 IErMin= 7 ErrMin= 7.26D-06
|
|
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01
|
|
Coeff-Com: 0.110D+01
|
|
Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01
|
|
Coeff: 0.110D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -437.730265565752 Delta-E= -0.000000011648 Rises=F Damp=F
|
|
DIIS: error= 1.88D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -437.730265565752 IErMin= 8 ErrMin= 1.88D-06
|
|
ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00
|
|
Coeff-Com: -0.107D+00 0.119D+01
|
|
Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00
|
|
Coeff: -0.107D+00 0.119D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -437.730265566879 Delta-E= -0.000000001127 Rises=F Damp=F
|
|
DIIS: error= 3.99D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -437.730265566879 IErMin= 9 ErrMin= 3.99D-07
|
|
ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01
|
|
Coeff-Com: -0.439D-01-0.301D+00 0.132D+01
|
|
Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01
|
|
Coeff: -0.439D-01-0.301D+00 0.132D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.13D-09 OVMax= 5.85D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -437.730265566938 Delta-E= -0.000000000059 Rises=F Damp=F
|
|
DIIS: error= 7.08D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -437.730265566938 IErMin=10 ErrMin= 7.08D-08
|
|
ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02
|
|
Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01
|
|
Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02
|
|
Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-5.87D-11 OVMax= 7.97D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -437.730265566936 Delta-E= 0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.84D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -437.730265566938 IErMin=11 ErrMin= 2.84D-08
|
|
ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02
|
|
Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01
|
|
Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02
|
|
Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01
|
|
Gap= 0.392 Goal= None Shift= 0.000
|
|
RMSDP=8.07D-09 MaxDP=1.09D-07 DE= 1.36D-12 OVMax= 1.93D-07
|
|
|
|
SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.81D-08 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 18:20:54 2019, MaxMem= 13421772800 cpu: 16.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 3.33D-04
|
|
Largest core mixing into a valence orbital is 9.98D-05
|
|
Largest valence mixing into a core orbital is 3.33D-04
|
|
Largest core mixing into a valence orbital is 9.98D-05
|
|
Range of M.O.s used for correlation: 7 86
|
|
NBasis= 86 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.16086998D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.16086998D+02
|
|
|
|
Singles contribution to E2= -0.3121496582D-14
|
|
Leave Link 801 at Thu Apr 4 18:20:55 2019, MaxMem= 13421772800 cpu: 5.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421425424
|
|
LASXX= 845490 LTotXX= 845490 LenRXX= 1733223
|
|
LTotAB= 887733 MaxLAS= 1943760 LenRXY= 0
|
|
NonZer= 2578713 LenScr= 4325376 LnRSAI= 1943760
|
|
LnScr1= 3604480 LExtra= 0 Total= 11606839
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 13421425424
|
|
LASXX= 845490 LTotXX= 845490 LenRXX= 1584998
|
|
LTotAB= 739508 MaxLAS= 1943760 LenRXY= 0
|
|
NonZer= 2430488 LenScr= 4325376 LnRSAI= 1943760
|
|
LnScr1= 3604480 LExtra= 0 Total= 11458614
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1437372360D-01 E2= -0.3388666165D-01
|
|
alpha-beta T2 = 0.9164011999D-01 E2= -0.2343761034D+00
|
|
beta-beta T2 = 0.1437372360D-01 E2= -0.3388666165D-01
|
|
ANorm= 0.1058483617D+01
|
|
E2 = -0.3021494267D+00 EUMP2 = -0.43803241499361D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43803241499D+03
|
|
Leave Link 804 at Thu Apr 4 18:20:55 2019, MaxMem= 13421772800 cpu: 17.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 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=10694217.
|
|
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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.38792516D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.5164376D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2952982185
|
|
E3= -0.31782353D-01 EROMP3= -0.43806419735D+03
|
|
E4(SDQ)= -0.32355134D-02 ROMP4(SDQ)= -0.43806743286D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29513926 E(Corr)= -438.02540483
|
|
NORM(A)= 0.10555414D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.6600372D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3026853238
|
|
DE(Corr)= -0.32639173 E(CORR)= -438.05665729 Delta=-3.13D-02
|
|
NORM(A)= 0.10583091D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.8429609D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3213778899
|
|
DE(Corr)= -0.32828557 E(CORR)= -438.05855113 Delta=-1.89D-03
|
|
NORM(A)= 0.10667457D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.8518207D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3384404042
|
|
DE(Corr)= -0.33295533 E(CORR)= -438.06322090 Delta=-4.67D-03
|
|
NORM(A)= 0.10761949D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6164039D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3375044409
|
|
DE(Corr)= -0.33758809 E(CORR)= -438.06785366 Delta=-4.63D-03
|
|
NORM(A)= 0.10757324D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3295796D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3373073693
|
|
DE(Corr)= -0.33735355 E(CORR)= -438.06761911 Delta= 2.35D-04
|
|
NORM(A)= 0.10756330D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.6160225D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3373082851
|
|
DE(Corr)= -0.33730707 E(CORR)= -438.06757264 Delta= 4.65D-05
|
|
NORM(A)= 0.10756369D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.9865302D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3373081348
|
|
DE(Corr)= -0.33730907 E(CORR)= -438.06757464 Delta=-2.00D-06
|
|
NORM(A)= 0.10756360D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.4668634D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3373081836
|
|
DE(Corr)= -0.33730776 E(CORR)= -438.06757333 Delta= 1.31D-06
|
|
NORM(A)= 0.10756363D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.6248672D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3373080221
|
|
DE(Corr)= -0.33730802 E(CORR)= -438.06757358 Delta=-2.54D-07
|
|
NORM(A)= 0.10756362D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.1178752D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3373079249
|
|
DE(Corr)= -0.33730793 E(CORR)= -438.06757350 Delta= 8.37D-08
|
|
NORM(A)= 0.10756362D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.5346253D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3373079106
|
|
DE(Corr)= -0.33730791 E(CORR)= -438.06757348 Delta= 1.95D-08
|
|
NORM(A)= 0.10756362D+01
|
|
CI/CC converged in 12 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.61D-02
|
|
Time for triples= 3688.46 seconds.
|
|
T4(CCSD)= -0.10825693D-01
|
|
T5(CCSD)= 0.23189776D-03
|
|
CCSD(T)= -0.43807816728D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 4442.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A')
|
|
(A') (A') (A') (A") (A') (A') (A") (A') (A") (A')
|
|
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
|
|
(A') (A') (A') (A") (A") (A') (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A") (A') (A')
|
|
(A') (A') (A") (A') (A') (A") (A') (A") (A") (A')
|
|
(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
|
(A') (A") (A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908
|
|
Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114
|
|
Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725
|
|
Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284
|
|
Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257
|
|
Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595
|
|
Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412
|
|
Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354
|
|
Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931
|
|
Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382
|
|
Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034
|
|
Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376
|
|
Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057
|
|
Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584
|
|
Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226
|
|
Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183
|
|
Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256
|
|
Alpha virt. eigenvalues -- 2.82735 2.91682 2.94175
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908
|
|
1 1 C 1S -0.00001 0.99764 -0.00015 0.00008 -0.00012
|
|
2 2S -0.00005 0.02059 -0.00030 -0.00022 0.00014
|
|
3 3S 0.00012 -0.02904 0.00112 0.00060 -0.00003
|
|
4 4S -0.00022 -0.01031 -0.00395 0.00036 -0.00010
|
|
5 5PX -0.00001 -0.00006 -0.00007 0.00003 0.00005
|
|
6 5PY 0.00002 -0.00039 0.00011 0.00014 -0.00023
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00021 0.00031 0.00324 -0.00013 -0.00051
|
|
9 6PY -0.00095 0.00300 -0.01260 0.00036 -0.00075
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.00001 0.00003 -0.00051 -0.00002 -0.00026
|
|
12 7PY -0.00004 0.00111 -0.00012 -0.00031 -0.00007
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00018 0.00015 -0.00001 -0.00009
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00002 0.00031 0.00041 -0.00003 -0.00010
|
|
18 8D-2 -0.00001 0.00002 -0.00016 -0.00002 0.00001
|
|
19 9D 0 -0.00010 0.00035 -0.00127 -0.00021 -0.00016
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00032 0.00072 -0.00448 0.00009 -0.00011
|
|
23 9D-2 0.00002 -0.00008 0.00019 -0.00005 -0.00012
|
|
24 2 S 1S 1.00127 -0.00002 -0.27470 0.00023 0.00203
|
|
25 2S -0.00429 -0.00024 1.03808 -0.00065 -0.00729
|
|
26 3S 0.00127 -0.00053 0.04325 0.00061 0.00180
|
|
27 4S -0.00277 0.00420 -0.05002 -0.00303 -0.00273
|
|
28 5S -0.00042 0.00415 -0.00601 -0.00136 -0.00140
|
|
29 6PX 0.00005 -0.00001 0.00487 0.73987 0.66709
|
|
30 6PY 0.00005 -0.00006 0.00447 -0.66683 0.74005
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00004 0.00010 0.00194 0.00902 0.00730
|
|
33 7PY 0.00000 0.00037 0.00117 -0.00830 0.00832
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX -0.00067 -0.00120 -0.01356 -0.00355 -0.00182
|
|
36 8PY -0.00081 0.00517 -0.01155 0.00200 -0.00154
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX -0.00008 -0.00032 -0.00150 -0.00014 -0.00018
|
|
39 9PY -0.00001 0.00110 -0.00006 -0.00022 -0.00017
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 -0.00001 -0.00011 -0.00059 -0.00002 -0.00033
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00004 -0.00005 0.00049 0.00086 -0.00011
|
|
45 10D-2 -0.00001 -0.00003 -0.00019 0.00001 0.00058
|
|
46 11D 0 0.00025 -0.00055 0.00451 0.00027 0.00053
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00008 -0.00175 0.00048 -0.00144 -0.00001
|
|
50 11D-2 0.00001 0.00023 0.00029 0.00010 -0.00068
|
|
51 3 H 1S 0.00002 -0.00005 0.00057 0.00054 0.00049
|
|
52 2S 0.00124 0.00250 0.02419 0.00464 0.00199
|
|
53 3S 0.00008 0.00032 0.00120 -0.00007 0.00022
|
|
54 4PX 0.00005 0.00005 0.00077 -0.00008 -0.00025
|
|
55 4PY 0.00001 -0.00006 0.00008 -0.00004 0.00001
|
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX -0.00050 -0.00087 -0.00924 -0.00143 -0.00046
|
|
58 5PY 0.00012 0.00001 0.00227 0.00011 0.00051
|
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S 0.00001 0.00040 0.00011 -0.00004 0.00001
|
|
61 2S 0.00078 0.00732 0.01169 -0.00119 -0.00090
|
|
62 3S -0.00003 0.00058 -0.00101 0.00001 -0.00024
|
|
63 4PX -0.00001 -0.00023 -0.00010 0.00000 0.00001
|
|
64 4PY 0.00002 0.00003 0.00019 0.00004 0.00001
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX 0.00020 0.00218 0.00298 -0.00043 -0.00034
|
|
67 5PY -0.00009 -0.00109 -0.00172 0.00033 0.00012
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.00001 0.00041 -0.00022 0.00002 0.00005
|
|
70 2S 0.00027 0.00700 0.00394 -0.00021 0.00126
|
|
71 3S 0.00006 0.00070 0.00107 0.00014 0.00020
|
|
72 4PX 0.00000 0.00010 -0.00001 0.00000 -0.00001
|
|
73 4PY 0.00002 0.00006 0.00023 0.00003 -0.00005
|
|
74 4PZ 0.00000 0.00018 -0.00006 0.00001 -0.00003
|
|
75 5PX 0.00000 -0.00092 0.00001 -0.00003 -0.00015
|
|
76 5PY -0.00004 -0.00115 -0.00081 0.00019 -0.00028
|
|
77 5PZ -0.00004 -0.00170 -0.00062 0.00018 -0.00026
|
|
78 6 H 1S -0.00001 0.00041 -0.00022 0.00002 0.00005
|
|
79 2S 0.00027 0.00700 0.00394 -0.00021 0.00126
|
|
80 3S 0.00006 0.00070 0.00107 0.00014 0.00020
|
|
81 4PX 0.00000 0.00010 -0.00001 0.00000 -0.00001
|
|
82 4PY 0.00002 0.00006 0.00023 0.00003 -0.00005
|
|
83 4PZ 0.00000 -0.00018 0.00006 -0.00001 0.00003
|
|
84 5PX 0.00000 -0.00092 0.00001 -0.00003 -0.00015
|
|
85 5PY -0.00004 -0.00115 -0.00081 0.00019 -0.00028
|
|
86 5PZ 0.00004 0.00170 0.00062 -0.00018 0.00026
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114
|
|
1 1 C 1S 0.00000 -0.14165 0.12097 -0.00620 0.00000
|
|
2 2S 0.00000 0.27838 -0.25120 0.01517 0.00000
|
|
3 3S 0.00000 0.16551 -0.12089 -0.02771 0.00000
|
|
4 4S 0.00000 0.02585 -0.00754 -0.00442 0.00000
|
|
5 5PX 0.00000 -0.00138 0.01342 0.35559 0.00000
|
|
6 5PY 0.00000 -0.05091 -0.12120 0.10816 0.00000
|
|
7 5PZ 0.00003 0.00000 0.00000 0.00000 0.42462
|
|
8 6PX 0.00000 0.00624 0.00421 0.13660 0.00000
|
|
9 6PY 0.00000 -0.10974 0.01381 0.05508 0.00000
|
|
10 6PZ -0.00023 0.00000 0.00000 0.00000 0.14210
|
|
11 7PX 0.00000 0.00872 -0.00208 0.00329 0.00000
|
|
12 7PY 0.00000 -0.02772 0.01527 0.01409 0.00000
|
|
13 7PZ -0.00004 0.00000 0.00000 0.00000 -0.01170
|
|
14 8D 0 0.00000 -0.00850 -0.00597 0.02130 0.00000
|
|
15 8D+1 -0.00002 0.00000 0.00000 0.00000 0.02068
|
|
16 8D-1 -0.00005 0.00000 0.00000 0.00000 0.00842
|
|
17 8D+2 0.00000 -0.01467 -0.01101 -0.00420 0.00000
|
|
18 8D-2 0.00000 0.00030 -0.00154 0.00173 0.00000
|
|
19 9D 0 0.00000 -0.01839 0.01141 -0.01102 0.00000
|
|
20 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.01427
|
|
21 9D-1 0.00028 0.00000 0.00000 0.00000 -0.03001
|
|
22 9D+2 0.00000 -0.01310 0.01505 0.01296 0.00000
|
|
23 9D-2 0.00000 -0.00481 -0.00709 -0.02457 0.00000
|
|
24 2 S 1S 0.00000 0.05001 0.05117 -0.01070 0.00000
|
|
25 2S 0.00000 -0.18712 -0.19025 0.03783 0.00000
|
|
26 3S 0.00000 0.31190 0.32816 -0.07588 0.00000
|
|
27 4S 0.00000 0.26855 0.35638 -0.06147 0.00000
|
|
28 5S 0.00000 -0.02987 0.03374 0.03013 0.00000
|
|
29 6PX 0.00000 -0.01574 -0.03461 -0.10479 0.00000
|
|
30 6PY 0.00000 -0.04213 0.02943 0.02986 0.00000
|
|
31 6PZ 0.99692 0.00000 0.00000 0.00000 -0.05672
|
|
32 7PX 0.00000 0.02529 0.06651 0.22645 0.00000
|
|
33 7PY 0.00000 0.08359 -0.06265 -0.06507 0.00000
|
|
34 7PZ 0.00919 0.00000 0.00000 0.00000 0.12832
|
|
35 8PX 0.00000 0.03249 0.00900 0.15104 0.00000
|
|
36 8PY 0.00000 -0.00901 -0.00194 -0.01949 0.00000
|
|
37 8PZ 0.00016 0.00000 0.00000 0.00000 0.07098
|
|
38 9PX 0.00000 0.00904 -0.00666 -0.00598 0.00000
|
|
39 9PY 0.00000 -0.01442 0.01070 0.01894 0.00000
|
|
40 9PZ -0.00010 0.00000 0.00000 0.00000 -0.00045
|
|
41 10D 0 0.00000 -0.01810 -0.00329 -0.00664 0.00000
|
|
42 10D+1 0.00032 0.00000 0.00000 0.00000 0.00268
|
|
43 10D-1 0.00035 0.00000 0.00000 0.00000 0.02631
|
|
44 10D+2 0.00000 -0.01961 0.02563 0.03541 0.00000
|
|
45 10D-2 0.00000 -0.00098 -0.00314 0.01729 0.00000
|
|
46 11D 0 0.00000 0.00445 0.00360 -0.00404 0.00000
|
|
47 11D+1 -0.00022 0.00000 0.00000 0.00000 0.00753
|
|
48 11D-1 -0.00009 0.00000 0.00000 0.00000 -0.00793
|
|
49 11D+2 0.00000 0.01145 -0.00975 0.00689 0.00000
|
|
50 11D-2 0.00000 0.00265 -0.00151 0.00358 0.00000
|
|
51 3 H 1S 0.00000 0.11220 0.17764 0.17617 0.00000
|
|
52 2S 0.00000 -0.05126 0.04571 0.01381 0.00000
|
|
53 3S 0.00000 -0.01383 0.01295 0.01432 0.00000
|
|
54 4PX 0.00000 -0.01735 -0.02085 -0.01119 0.00000
|
|
55 4PY 0.00000 0.00264 0.00194 0.00041 0.00000
|
|
56 4PZ 0.00004 0.00000 0.00000 0.00000 0.00293
|
|
57 5PX 0.00000 0.02447 -0.00404 0.01352 0.00000
|
|
58 5PY 0.00000 -0.01155 0.00094 -0.01378 0.00000
|
|
59 5PZ 0.00001 0.00000 0.00000 0.00000 -0.00157
|
|
60 4 H 1S 0.00000 0.12817 -0.16403 -0.26230 0.00000
|
|
61 2S 0.00000 0.03290 -0.06580 -0.14392 0.00000
|
|
62 3S 0.00000 0.01999 -0.00851 -0.01378 0.00000
|
|
63 4PX 0.00000 0.01840 -0.01948 -0.01251 0.00000
|
|
64 4PY 0.00000 -0.00574 0.00170 0.00920 0.00000
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.01324
|
|
66 5PX 0.00000 0.01044 -0.01700 -0.01795 0.00000
|
|
67 5PY 0.00000 0.00627 -0.00012 -0.01089 0.00000
|
|
68 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00283
|
|
69 5 H 1S 0.00005 0.12586 -0.15867 0.17824 0.30562
|
|
70 2S 0.00010 0.03942 -0.05883 0.09300 0.20167
|
|
71 3S 0.00012 0.00130 -0.00577 -0.00414 0.02440
|
|
72 4PX 0.00000 -0.00826 0.00915 0.00328 -0.01287
|
|
73 4PY -0.00003 -0.00673 0.00391 -0.00208 -0.00893
|
|
74 4PZ -0.00001 -0.01423 0.01631 -0.01418 -0.01119
|
|
75 5PX 0.00005 -0.00950 0.00758 -0.01222 -0.01315
|
|
76 5PY -0.00017 0.00793 0.00696 -0.00198 -0.00062
|
|
77 5PZ 0.00003 -0.00887 0.01048 -0.01280 -0.03359
|
|
78 6 H 1S -0.00005 0.12586 -0.15867 0.17824 -0.30562
|
|
79 2S -0.00010 0.03942 -0.05883 0.09300 -0.20167
|
|
80 3S -0.00012 0.00130 -0.00577 -0.00414 -0.02440
|
|
81 4PX 0.00000 -0.00826 0.00915 0.00328 0.01287
|
|
82 4PY 0.00003 -0.00673 0.00391 -0.00208 0.00893
|
|
83 4PZ -0.00001 0.01423 -0.01631 0.01418 -0.01119
|
|
84 5PX -0.00005 -0.00950 0.00758 -0.01222 0.01315
|
|
85 5PY 0.00017 0.00793 0.00696 -0.00198 0.00062
|
|
86 5PZ 0.00003 0.00887 -0.01048 0.01280 -0.03359
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.52676 -0.45871 -0.35725 0.03498 0.04972
|
|
1 1 C 1S 0.00534 -0.01456 0.00000 -0.03415 0.01718
|
|
2 2S -0.00740 0.02268 0.00000 0.03580 -0.01912
|
|
3 3S -0.07680 0.09951 0.00000 0.92216 -0.37423
|
|
4 4S 0.02585 -0.01589 0.00000 3.47381 -1.65754
|
|
5 5PX -0.23510 -0.09967 0.00000 0.00296 0.02930
|
|
6 5PY 0.25521 -0.24422 0.00000 0.02742 0.01977
|
|
7 5PZ 0.00000 0.00000 -0.11180 0.00000 0.00000
|
|
8 6PX -0.06353 -0.00905 0.00000 -0.01659 0.22324
|
|
9 6PY 0.20208 -0.22761 0.00000 0.32426 -0.05204
|
|
10 6PZ 0.00000 0.00000 -0.00615 0.00000 0.00000
|
|
11 7PX -0.00385 0.01276 0.00000 0.14689 0.94187
|
|
12 7PY 0.01559 -0.02312 0.00000 0.04915 -0.22123
|
|
13 7PZ 0.00000 0.00000 -0.00083 0.00000 0.00000
|
|
14 8D 0 -0.00078 -0.01696 0.00000 0.00365 0.00172
|
|
15 8D+1 0.00000 0.00000 -0.00892 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.02662 0.00000 0.00000
|
|
17 8D+2 0.02830 -0.01274 0.00000 0.00060 -0.00470
|
|
18 8D-2 -0.01126 -0.01192 0.00000 0.00076 -0.00055
|
|
19 9D 0 0.02648 -0.01040 0.00000 0.02787 0.00545
|
|
20 9D+1 0.00000 0.00000 0.01292 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.00840 0.00000 0.00000
|
|
22 9D+2 0.00325 -0.02231 0.00000 0.09162 -0.01225
|
|
23 9D-2 0.00328 0.00097 0.00000 0.01011 0.01022
|
|
24 2 S 1S -0.00629 -0.02383 0.00000 0.00412 0.00644
|
|
25 2S 0.02469 0.09498 0.00000 -0.02333 -0.03096
|
|
26 3S -0.04132 -0.15444 0.00000 0.01653 0.03427
|
|
27 4S -0.06980 -0.33901 0.00000 0.24736 0.30522
|
|
28 5S -0.04195 -0.07161 0.00000 0.44263 1.71927
|
|
29 6PX -0.10472 -0.13465 0.00000 -0.01592 -0.02430
|
|
30 6PY 0.11698 -0.15016 0.00000 0.02111 -0.00424
|
|
31 6PZ 0.00000 0.00000 -0.24162 0.00000 0.00000
|
|
32 7PX 0.23095 0.30181 0.00000 0.02972 0.05221
|
|
33 7PY -0.26049 0.34074 0.00000 -0.05041 0.00404
|
|
34 7PZ 0.00000 0.00000 0.56439 0.00000 0.00000
|
|
35 8PX 0.10042 0.25177 0.00000 0.25462 0.34903
|
|
36 8PY -0.11648 0.18443 0.00000 0.05658 0.03909
|
|
37 8PZ 0.00000 0.00000 0.51427 0.00000 0.00000
|
|
38 9PX -0.01255 0.01771 0.00000 0.24396 0.77396
|
|
39 9PY 0.00329 0.01018 0.00000 -0.19362 -0.11168
|
|
40 9PZ 0.00000 0.00000 0.06934 0.00000 0.00000
|
|
41 10D 0 -0.00207 -0.03709 0.00000 -0.00239 0.00582
|
|
42 10D+1 0.00000 0.00000 0.01019 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
44 10D+2 0.07222 -0.01001 0.00000 -0.01003 0.00362
|
|
45 10D-2 -0.02524 -0.00346 0.00000 -0.00429 0.00426
|
|
46 11D 0 -0.00146 -0.00874 0.00000 -0.07451 -0.05214
|
|
47 11D+1 0.00000 0.00000 0.00213 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00283 0.00000 0.00000
|
|
49 11D+2 -0.00939 0.01843 0.00000 -0.00763 0.09702
|
|
50 11D-2 -0.00257 0.00636 0.00000 0.02489 -0.00142
|
|
51 3 H 1S 0.26864 0.17974 0.00000 -0.00945 0.00367
|
|
52 2S 0.20966 0.04758 0.00000 -0.47166 -0.73629
|
|
53 3S 0.02975 0.00243 0.00000 -0.68150 -2.63770
|
|
54 4PX -0.01881 -0.01198 0.00000 -0.00388 -0.00808
|
|
55 4PY -0.00201 0.01053 0.00000 -0.00191 0.00347
|
|
56 4PZ 0.00000 0.00000 0.01839 0.00000 0.00000
|
|
57 5PX -0.03381 0.01568 0.00000 0.12319 0.23615
|
|
58 5PY 0.00955 -0.00071 0.00000 -0.09085 -0.06239
|
|
59 5PZ 0.00000 0.00000 0.02099 0.00000 0.00000
|
|
60 4 H 1S 0.27647 0.05267 0.00000 0.00577 -0.00455
|
|
61 2S 0.21066 0.12549 0.00000 -0.69867 0.58604
|
|
62 3S -0.00597 0.02982 0.00000 -0.55175 3.16876
|
|
63 4PX 0.01540 0.00098 0.00000 0.00231 -0.00069
|
|
64 4PY -0.00064 -0.00736 0.00000 -0.00172 0.00337
|
|
65 4PZ 0.00000 0.00000 -0.00359 0.00000 0.00000
|
|
66 5PX 0.03770 0.02836 0.00000 -0.13667 0.13916
|
|
67 5PY -0.02332 -0.00052 0.00000 0.06872 -0.03832
|
|
68 5PZ 0.00000 0.00000 0.00666 0.00000 0.00000
|
|
69 5 H 1S -0.02179 -0.11210 -0.11567 0.00654 -0.00013
|
|
70 2S -0.07515 -0.07371 -0.16666 -0.71355 0.03022
|
|
71 3S -0.00684 -0.00875 -0.02280 -1.21513 -0.32638
|
|
72 4PX -0.00695 0.00063 0.00275 -0.00020 0.00104
|
|
73 4PY 0.00725 -0.00252 0.00320 -0.00232 0.00092
|
|
74 4PZ 0.00065 0.00808 0.00207 -0.00008 -0.00007
|
|
75 5PX 0.01589 0.00525 0.01117 0.04345 -0.05089
|
|
76 5PY -0.00097 0.01611 0.01332 0.08717 0.03939
|
|
77 5PZ 0.01022 0.01080 0.02711 0.12766 0.00553
|
|
78 6 H 1S -0.02179 -0.11210 0.11567 0.00654 -0.00013
|
|
79 2S -0.07515 -0.07371 0.16666 -0.71355 0.03022
|
|
80 3S -0.00684 -0.00875 0.02280 -1.21513 -0.32638
|
|
81 4PX -0.00695 0.00063 -0.00275 -0.00020 0.00104
|
|
82 4PY 0.00725 -0.00252 -0.00320 -0.00232 0.00092
|
|
83 4PZ -0.00065 -0.00808 0.00207 0.00008 0.00007
|
|
84 5PX 0.01589 0.00525 -0.01117 0.04345 -0.05089
|
|
85 5PY -0.00097 0.01611 -0.01332 0.08717 0.03939
|
|
86 5PZ -0.01022 -0.01080 0.02711 -0.12766 -0.00553
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.05842 0.06276 0.10284 0.11919 0.13821
|
|
1 1 C 1S 0.00000 -0.00979 0.01928 -0.01857 0.00836
|
|
2 2S 0.00000 0.01096 -0.03877 0.06091 -0.02473
|
|
3 3S 0.00000 0.15355 -0.05555 -0.04902 0.29785
|
|
4 4S 0.00000 1.76926 -4.54643 -0.55894 1.29896
|
|
5 5PX 0.00000 0.05875 0.01384 0.02188 -0.04981
|
|
6 5PY 0.00000 -0.02059 0.05487 -0.08618 -0.01368
|
|
7 5PZ -0.06336 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.23665 0.17061 -0.30679 0.82511
|
|
9 6PY 0.00000 -0.08434 0.41569 0.07557 0.69227
|
|
10 6PZ -0.36242 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 1.54993 0.88046 -1.14711 3.05483
|
|
12 7PY 0.00000 -0.49084 3.47628 1.77503 1.90723
|
|
13 7PZ -1.98556 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00530 -0.00332 -0.00817 -0.00675
|
|
15 8D+1 -0.00304 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00450 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00344 -0.00821 -0.00772 -0.00025
|
|
18 8D-2 0.00000 -0.00268 0.00445 -0.00778 0.00294
|
|
19 9D 0 0.00000 -0.07071 0.04165 -0.00638 0.16361
|
|
20 9D+1 0.03677 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.04585 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00109 0.09934 0.00286 0.03210
|
|
23 9D-2 0.00000 0.05877 0.06954 -0.07211 0.11220
|
|
24 2 S 1S 0.00000 -0.00845 0.00753 0.00251 0.00037
|
|
25 2S 0.00000 0.03034 -0.03959 -0.02033 -0.00257
|
|
26 3S 0.00000 -0.06179 0.03624 0.00084 0.00097
|
|
27 4S 0.00000 -0.18452 0.31862 0.27021 -0.01874
|
|
28 5S 0.00000 -2.09588 5.44405 1.16737 0.16772
|
|
29 6PX 0.00000 0.00493 0.03972 -0.02057 -0.00041
|
|
30 6PY 0.00000 0.00078 -0.01502 -0.00026 -0.02404
|
|
31 6PZ 0.01582 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 -0.00846 -0.10166 0.05095 0.00982
|
|
33 7PY 0.00000 -0.00058 0.03089 0.00742 0.04892
|
|
34 7PZ -0.04068 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 -0.13306 0.14051 0.04413 -0.40776
|
|
36 8PY 0.00000 -0.08074 0.33066 0.07303 0.56171
|
|
37 8PZ -0.01474 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 -0.46895 -0.36351 0.71981 -2.29215
|
|
39 9PY 0.00000 -0.52072 3.40624 -0.80886 0.09775
|
|
40 9PZ 0.21518 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 -0.01404 0.01350 -0.02071 -0.04169
|
|
42 10D+1 0.00770 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.01313 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00119 0.03360 -0.07647 0.01963
|
|
45 10D-2 0.00000 0.00556 -0.00796 0.00400 0.01608
|
|
46 11D 0 0.00000 0.05847 -0.12848 0.03314 0.03173
|
|
47 11D+1 -0.01956 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.01852 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00106 -0.04881 0.04465 -0.22846
|
|
50 11D-2 0.00000 0.03306 0.03124 -0.05423 -0.00569
|
|
51 3 H 1S 0.00000 0.01652 0.02025 -0.07072 0.05129
|
|
52 2S 0.00000 0.28327 -0.62848 -0.21705 1.26446
|
|
53 3S 0.00000 1.18977 3.12041 0.31909 1.53167
|
|
54 4PX 0.00000 0.00744 0.01301 -0.00371 -0.00793
|
|
55 4PY 0.00000 0.00117 0.00036 -0.01300 0.00916
|
|
56 4PZ 0.00304 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX 0.00000 -0.11580 0.12258 -0.01790 -0.24492
|
|
58 5PY 0.00000 -0.04405 -0.05371 0.11160 0.01944
|
|
59 5PZ 0.00116 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S 0.00000 -0.01011 -0.01371 -0.03487 0.04405
|
|
61 2S 0.00000 0.19539 0.25662 -0.55058 1.28726
|
|
62 3S 0.00000 4.06230 1.55227 -0.68377 1.77476
|
|
63 4PX 0.00000 -0.00590 0.00307 -0.00557 0.01052
|
|
64 4PY 0.00000 0.00242 0.00564 0.00840 -0.00427
|
|
65 4PZ -0.00465 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX 0.00000 0.08980 0.02979 -0.10001 0.18493
|
|
67 5PY 0.00000 -0.02713 -0.01491 -0.14114 -0.18456
|
|
68 5PZ 0.14137 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.00641 0.01004 -0.00503 -0.02233 -0.04522
|
|
70 2S 0.42664 -0.22294 -0.25286 0.44180 -1.39831
|
|
71 3S 4.40950 -2.36795 -2.57573 0.05392 -2.16872
|
|
72 4PX 0.00354 0.00277 0.00064 -0.00352 0.00755
|
|
73 4PY 0.00325 -0.00346 0.00265 0.00462 0.00929
|
|
74 4PZ 0.00230 -0.00221 -0.00273 -0.00649 0.00694
|
|
75 5PX -0.11040 -0.07335 0.00098 0.02014 0.04856
|
|
76 5PY -0.04820 -0.00056 0.02071 -0.20397 -0.01264
|
|
77 5PZ -0.06192 0.10359 0.11789 -0.09974 0.28929
|
|
78 6 H 1S 0.00641 0.01004 -0.00503 -0.02233 -0.04522
|
|
79 2S -0.42664 -0.22294 -0.25286 0.44180 -1.39831
|
|
80 3S -4.40950 -2.36795 -2.57573 0.05392 -2.16872
|
|
81 4PX -0.00354 0.00277 0.00064 -0.00352 0.00755
|
|
82 4PY -0.00325 -0.00346 0.00265 0.00462 0.00929
|
|
83 4PZ 0.00230 0.00221 0.00273 0.00649 -0.00694
|
|
84 5PX 0.11040 -0.07335 0.00098 0.02014 0.04856
|
|
85 5PY 0.04820 -0.00056 0.02071 -0.20397 -0.01264
|
|
86 5PZ -0.06192 -0.10359 -0.11789 0.09974 -0.28929
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.14356 0.16100 0.16257 0.16997 0.21460
|
|
1 1 C 1S 0.00000 0.00000 0.04652 0.01551 -0.02256
|
|
2 2S 0.00000 0.00000 -0.21315 -0.13129 0.12819
|
|
3 3S 0.00000 0.00000 1.54370 1.43321 -0.77380
|
|
4 4S 0.00000 0.00000 7.22496 6.90366 -6.49969
|
|
5 5PX 0.00000 0.00000 0.06550 -0.06773 0.04228
|
|
6 5PY 0.00000 0.00000 0.03441 -0.07837 -0.03766
|
|
7 5PZ -0.05021 0.09403 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.91628 0.64093 -0.34907
|
|
9 6PY 0.00000 0.00000 0.88826 0.34840 0.23138
|
|
10 6PZ 0.38303 -1.52549 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -2.65773 1.96040 -1.18667
|
|
12 7PY 0.00000 0.00000 0.52220 -1.39425 1.89466
|
|
13 7PZ 2.27573 -4.29471 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00760 0.00866 0.00224
|
|
15 8D+1 -0.00059 0.01293 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00441 -0.00976 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00073 0.01081 0.00372
|
|
18 8D-2 0.00000 0.00000 0.00081 0.01370 0.02793
|
|
19 9D 0 0.00000 0.00000 -0.05987 0.20540 0.05794
|
|
20 9D+1 0.02532 -0.33180 0.00000 0.00000 0.00000
|
|
21 9D-1 0.09493 -0.18283 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.29588 0.04202 0.12990
|
|
23 9D-2 0.00000 0.00000 -0.10877 0.10610 -0.21813
|
|
24 2 S 1S 0.00000 0.00000 -0.00142 -0.01210 -0.02526
|
|
25 2S 0.00000 0.00000 -0.00807 0.00444 0.07250
|
|
26 3S 0.00000 0.00000 -0.03129 -0.15027 -0.21469
|
|
27 4S 0.00000 0.00000 0.18822 0.64866 0.26611
|
|
28 5S 0.00000 0.00000 -1.28463 -0.16126 6.85416
|
|
29 6PX 0.00000 0.00000 0.00080 0.04919 0.08600
|
|
30 6PY 0.00000 0.00000 -0.05769 -0.00456 -0.00748
|
|
31 6PZ -0.05278 -0.03851 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 -0.00518 -0.13359 -0.21750
|
|
33 7PY 0.00000 0.00000 0.13252 0.01264 -0.00396
|
|
34 7PZ 0.10379 0.07544 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.01150 0.65115 0.36994
|
|
36 8PY 0.00000 0.00000 0.57732 0.00919 0.49792
|
|
37 8PZ 0.38408 0.31111 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 -0.39410 2.02416 0.34842
|
|
39 9PY 0.00000 0.00000 -0.40082 -1.88546 1.45986
|
|
40 9PZ -2.05461 0.12545 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.01366 0.02263 -0.03856
|
|
42 10D+1 0.00704 0.03208 0.00000 0.00000 0.00000
|
|
43 10D-1 0.03345 0.00464 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.05663 -0.02811 0.02818
|
|
45 10D-2 0.00000 0.00000 0.00276 -0.01995 -0.02074
|
|
46 11D 0 0.00000 0.00000 -0.03254 -0.19636 -0.28979
|
|
47 11D+1 -0.05212 -0.02239 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.05757 0.02754 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 -0.11787 0.26843 0.10896
|
|
50 11D-2 0.00000 0.00000 0.01825 0.03361 -0.13164
|
|
51 3 H 1S 0.00000 0.00000 0.04851 -0.01288 0.18508
|
|
52 2S 0.00000 0.00000 0.42213 -2.21233 -0.90266
|
|
53 3S 0.00000 0.00000 0.92350 -3.34306 -0.83123
|
|
54 4PX 0.00000 0.00000 -0.00082 0.01736 0.00074
|
|
55 4PY 0.00000 0.00000 0.00145 0.00112 -0.00795
|
|
56 4PZ -0.00559 -0.00273 0.00000 0.00000 0.00000
|
|
57 5PX 0.00000 0.00000 0.00440 0.65147 0.90428
|
|
58 5PY 0.00000 0.00000 0.00792 -0.23661 -0.11106
|
|
59 5PZ 0.07015 0.13073 0.00000 0.00000 0.00000
|
|
60 4 H 1S 0.00000 0.00000 -0.07286 0.03151 -0.06712
|
|
61 2S 0.00000 0.00000 -3.71069 0.36318 -0.39950
|
|
62 3S 0.00000 0.00000 -4.89391 2.92560 -1.38020
|
|
63 4PX 0.00000 0.00000 -0.03217 -0.00491 0.00722
|
|
64 4PY 0.00000 0.00000 0.00656 -0.00084 -0.01155
|
|
65 4PZ 0.00293 -0.00455 0.00000 0.00000 0.00000
|
|
66 5PX 0.00000 0.00000 -0.79814 0.10408 -0.12118
|
|
67 5PY 0.00000 0.00000 0.25512 -0.07339 -0.18755
|
|
68 5PZ -0.12511 0.01939 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.04580 0.07630 0.02603 -0.01828 0.01377
|
|
70 2S -0.76989 2.95591 -0.69451 -2.20647 1.01457
|
|
71 3S -0.76049 4.82882 0.29273 -1.57141 1.01683
|
|
72 4PX 0.00361 -0.00511 0.00438 0.01340 -0.00467
|
|
73 4PY 0.00687 -0.00476 0.00549 0.00039 -0.00563
|
|
74 4PZ 0.00937 -0.01646 0.01417 0.02164 -0.00850
|
|
75 5PX 0.08184 -0.28187 0.13874 0.17026 -0.00453
|
|
76 5PY -0.02018 -0.37000 0.03418 0.28070 -0.05681
|
|
77 5PZ 0.03176 -0.49964 0.14076 0.41337 -0.28729
|
|
78 6 H 1S 0.04580 -0.07630 0.02603 -0.01828 0.01377
|
|
79 2S 0.76989 -2.95591 -0.69451 -2.20647 1.01457
|
|
80 3S 0.76049 -4.82882 0.29273 -1.57141 1.01683
|
|
81 4PX -0.00361 0.00511 0.00438 0.01340 -0.00467
|
|
82 4PY -0.00687 0.00476 0.00549 0.00039 -0.00563
|
|
83 4PZ 0.00937 -0.01646 -0.01417 -0.02164 0.00850
|
|
84 5PX -0.08184 0.28187 0.13874 0.17026 -0.00453
|
|
85 5PY 0.02018 0.37000 0.03418 0.28070 -0.05681
|
|
86 5PZ 0.03176 -0.49964 -0.14076 -0.41337 0.28729
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.24789 0.26331 0.26595 0.28381 0.33141
|
|
1 1 C 1S -0.02777 0.00000 0.00863 0.02015 0.00000
|
|
2 2S 0.05181 0.00000 0.02184 -0.02075 0.00000
|
|
3 3S 0.99407 0.00000 -0.65851 -0.84041 0.00000
|
|
4 4S -3.92079 0.00000 -4.63186 -4.15316 0.00000
|
|
5 5PX 0.05254 0.00000 -0.19836 0.11583 0.00000
|
|
6 5PY -0.26531 0.00000 0.12124 0.23025 0.00000
|
|
7 5PZ 0.00000 0.22764 0.00000 0.00000 -0.13473
|
|
8 6PX -0.16950 0.00000 -0.49721 0.11062 0.00000
|
|
9 6PY 0.74098 0.00000 0.07274 -0.35997 0.00000
|
|
10 6PZ 0.00000 0.39824 0.00000 0.00000 -0.51733
|
|
11 7PX 0.29818 0.00000 1.41514 -0.16330 0.00000
|
|
12 7PY 3.38297 0.00000 1.75203 0.46215 0.00000
|
|
13 7PZ 0.00000 -1.42306 0.00000 0.00000 -1.03899
|
|
14 8D 0 0.01422 0.00000 0.03282 -0.03240 0.00000
|
|
15 8D+1 0.00000 -0.04794 0.00000 0.00000 -0.00919
|
|
16 8D-1 0.00000 0.00387 0.00000 0.00000 0.06271
|
|
17 8D+2 0.02017 0.00000 -0.03205 0.00103 0.00000
|
|
18 8D-2 -0.01776 0.00000 -0.00276 -0.03458 0.00000
|
|
19 9D 0 0.10430 0.00000 -0.39695 0.01735 0.00000
|
|
20 9D+1 0.00000 0.47434 0.00000 0.00000 0.26229
|
|
21 9D-1 0.00000 -0.23998 0.00000 0.00000 -0.67474
|
|
22 9D+2 0.39520 0.00000 0.21080 -0.24866 0.00000
|
|
23 9D-2 0.08204 0.00000 0.28809 0.08429 0.00000
|
|
24 2 S 1S -0.01809 0.00000 -0.00015 0.00504 0.00000
|
|
25 2S 0.04421 0.00000 -0.01650 -0.01819 0.00000
|
|
26 3S -0.16562 0.00000 -0.02718 0.03826 0.00000
|
|
27 4S -0.00491 0.00000 0.37428 0.29744 0.00000
|
|
28 5S 8.07676 0.00000 5.82872 4.70099 0.00000
|
|
29 6PX -0.07207 0.00000 -0.03134 -0.00995 0.00000
|
|
30 6PY 0.09230 0.00000 -0.05561 -0.07001 0.00000
|
|
31 6PZ 0.00000 -0.00780 0.00000 0.00000 -0.04016
|
|
32 7PX 0.13704 0.00000 0.03402 -0.00585 0.00000
|
|
33 7PY -0.23496 0.00000 0.10752 0.17049 0.00000
|
|
34 7PZ 0.00000 0.01358 0.00000 0.00000 0.09265
|
|
35 8PX 1.00548 0.00000 1.26665 1.09244 0.00000
|
|
36 8PY 0.43185 0.00000 0.49342 -0.24087 0.00000
|
|
37 8PZ 0.00000 0.07134 0.00000 0.00000 0.15997
|
|
38 9PX -0.93580 0.00000 -0.37885 0.87401 0.00000
|
|
39 9PY 3.24103 0.00000 1.76853 0.39206 0.00000
|
|
40 9PZ 0.00000 0.23861 0.00000 0.00000 0.39312
|
|
41 10D 0 0.01386 0.00000 0.05880 0.07444 0.00000
|
|
42 10D+1 0.00000 -0.05672 0.00000 0.00000 -0.06942
|
|
43 10D-1 0.00000 0.02801 0.00000 0.00000 -0.08291
|
|
44 10D+2 -0.08668 0.00000 0.00655 0.02985 0.00000
|
|
45 10D-2 0.03418 0.00000 -0.01942 0.10598 0.00000
|
|
46 11D 0 -0.29516 0.00000 0.04869 -0.01136 0.00000
|
|
47 11D+1 0.00000 -0.16516 0.00000 0.00000 -0.08399
|
|
48 11D-1 0.00000 0.00631 0.00000 0.00000 -0.45098
|
|
49 11D+2 -0.35129 0.00000 0.16716 0.51207 0.00000
|
|
50 11D-2 0.02967 0.00000 0.06919 -0.09928 0.00000
|
|
51 3 H 1S -0.13552 0.00000 -0.02584 -0.09659 0.00000
|
|
52 2S -1.52567 0.00000 -2.09790 -2.57610 0.00000
|
|
53 3S 1.89506 0.00000 0.68514 -1.07172 0.00000
|
|
54 4PX 0.00419 0.00000 0.00860 0.00704 0.00000
|
|
55 4PY -0.01337 0.00000 -0.00263 0.00639 0.00000
|
|
56 4PZ 0.00000 0.00530 0.00000 0.00000 0.00675
|
|
57 5PX 0.20618 0.00000 0.50013 0.71100 0.00000
|
|
58 5PY -0.10526 0.00000 -0.29683 0.46307 0.00000
|
|
59 5PZ 0.00000 -0.35752 0.00000 0.00000 -0.49083
|
|
60 4 H 1S 0.03557 0.00000 -0.09642 0.10822 0.00000
|
|
61 2S -1.14119 0.00000 -0.87620 1.33217 0.00000
|
|
62 3S -0.96823 0.00000 2.24346 -0.13900 0.00000
|
|
63 4PX -0.00436 0.00000 0.01132 0.00050 0.00000
|
|
64 4PY -0.01722 0.00000 0.00799 0.00706 0.00000
|
|
65 4PZ 0.00000 0.00493 0.00000 0.00000 0.00272
|
|
66 5PX -0.48227 0.00000 0.31191 0.03038 0.00000
|
|
67 5PY 0.31428 0.00000 0.27847 0.39520 0.00000
|
|
68 5PZ 0.00000 0.71740 0.00000 0.00000 0.33936
|
|
69 5 H 1S -0.03713 -0.07320 0.03514 -0.06355 0.09036
|
|
70 2S -0.70342 -0.97023 0.83574 0.42746 1.15776
|
|
71 3S -1.28122 2.24499 -1.48726 0.66823 0.47104
|
|
72 4PX 0.00533 -0.00395 -0.00394 -0.00155 -0.00114
|
|
73 4PY -0.01530 0.00353 -0.00133 0.00615 0.00219
|
|
74 4PZ 0.00736 -0.00151 0.00234 -0.00988 0.00054
|
|
75 5PX 0.01850 -0.44487 -0.52914 0.00737 -0.30091
|
|
76 5PY -0.02955 0.16791 -0.05968 -0.16312 0.83226
|
|
77 5PZ 0.20361 -0.00650 0.20505 -0.39171 -0.04361
|
|
78 6 H 1S -0.03713 0.07320 0.03514 -0.06355 -0.09036
|
|
79 2S -0.70342 0.97023 0.83574 0.42746 -1.15776
|
|
80 3S -1.28122 -2.24499 -1.48726 0.66823 -0.47104
|
|
81 4PX 0.00533 0.00395 -0.00394 -0.00155 0.00114
|
|
82 4PY -0.01530 -0.00353 -0.00133 0.00615 -0.00219
|
|
83 4PZ -0.00736 -0.00151 -0.00234 0.00988 0.00054
|
|
84 5PX 0.01850 0.44487 -0.52914 0.00737 0.30091
|
|
85 5PY -0.02955 -0.16791 -0.05968 -0.16312 -0.83226
|
|
86 5PZ -0.20361 -0.00650 -0.20505 0.39171 -0.04361
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.34424 0.37379 0.38412 0.41913 0.43988
|
|
1 1 C 1S 0.01405 0.00000 -0.07079 0.03257 -0.05145
|
|
2 2S -0.02099 0.00000 0.09966 -0.04302 0.08381
|
|
3 3S -0.06650 0.00000 1.03088 -0.45078 1.09233
|
|
4 4S -1.22559 0.00000 7.88890 -2.73408 8.76658
|
|
5 5PX 0.04545 0.00000 0.05422 0.17746 0.03751
|
|
6 5PY 0.06027 0.00000 -0.04062 0.00187 0.13538
|
|
7 5PZ 0.00000 0.03884 0.00000 0.00000 0.00000
|
|
8 6PX -0.35773 0.00000 0.12459 3.53767 1.24227
|
|
9 6PY 0.12316 0.00000 -0.54485 0.17432 2.23167
|
|
10 6PZ 0.00000 -0.61276 0.00000 0.00000 0.00000
|
|
11 7PX -0.08848 0.00000 0.21306 3.29559 0.89286
|
|
12 7PY -0.13312 0.00000 -2.26260 0.05322 0.18391
|
|
13 7PZ 0.00000 -0.44744 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.04194 0.00000 -0.01564 0.04998 0.02831
|
|
15 8D+1 0.00000 -0.04670 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.03832 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00645 0.00000 -0.04027 -0.03003 0.02093
|
|
18 8D-2 0.05589 0.00000 0.00078 -0.00423 0.00968
|
|
19 9D 0 0.61497 0.00000 0.01715 0.21768 0.58205
|
|
20 9D+1 0.00000 0.69418 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.54844 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.21757 0.00000 0.22174 -0.32597 0.20459
|
|
23 9D-2 -0.64695 0.00000 0.05942 0.86265 0.19753
|
|
24 2 S 1S 0.00342 0.00000 0.00118 0.00245 -0.00394
|
|
25 2S -0.01325 0.00000 -0.00944 0.00689 -0.02725
|
|
26 3S 0.02468 0.00000 0.00094 0.04293 -0.09356
|
|
27 4S 0.01845 0.00000 0.47175 -0.46397 0.63821
|
|
28 5S 2.26725 0.00000 -3.60101 0.46326 -4.47353
|
|
29 6PX -0.04759 0.00000 0.01349 0.01764 0.00160
|
|
30 6PY -0.04469 0.00000 -0.00086 -0.03899 0.04816
|
|
31 6PZ 0.00000 0.00942 0.00000 0.00000 0.00000
|
|
32 7PX 0.10335 0.00000 -0.04593 -0.04212 0.01229
|
|
33 7PY 0.09639 0.00000 0.01961 0.06893 -0.11933
|
|
34 7PZ 0.00000 -0.00402 0.00000 0.00000 0.00000
|
|
35 8PX 0.33809 0.00000 0.51207 -0.36844 -0.72010
|
|
36 8PY 0.56420 0.00000 -0.29437 0.67192 0.72318
|
|
37 8PZ 0.00000 -0.57484 0.00000 0.00000 0.00000
|
|
38 9PX 0.65606 0.00000 0.10274 -0.98322 -0.44924
|
|
39 9PY 0.42545 0.00000 -0.75128 0.20223 -1.59105
|
|
40 9PZ 0.00000 -0.10385 0.00000 0.00000 0.00000
|
|
41 10D 0 0.02879 0.00000 -0.01343 0.02665 0.02772
|
|
42 10D+1 0.00000 0.09251 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 -0.05229 0.00000 0.00000 0.00000
|
|
44 10D+2 -0.00195 0.00000 -0.05306 -0.00630 0.00906
|
|
45 10D-2 -0.08926 0.00000 -0.01099 -0.05154 -0.04529
|
|
46 11D 0 -0.07358 0.00000 -0.17175 0.17277 0.29148
|
|
47 11D+1 0.00000 0.03776 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 -0.38780 0.00000 0.00000 0.00000
|
|
49 11D+2 0.10523 0.00000 -0.18420 -0.20665 -0.30363
|
|
50 11D-2 -0.30249 0.00000 0.09333 0.18228 -0.16192
|
|
51 3 H 1S -0.03269 0.00000 -0.03973 -0.02999 0.00442
|
|
52 2S -1.26760 0.00000 -0.83101 1.24505 1.58549
|
|
53 3S -0.57116 0.00000 -1.02672 -0.24901 0.16576
|
|
54 4PX 0.00711 0.00000 -0.00034 -0.00453 -0.00070
|
|
55 4PY 0.00629 0.00000 0.00515 -0.00130 -0.00734
|
|
56 4PZ 0.00000 -0.00201 0.00000 0.00000 0.00000
|
|
57 5PX -0.13914 0.00000 0.60866 -0.33817 -0.54157
|
|
58 5PY -0.49783 0.00000 -0.51955 -0.62898 0.12950
|
|
59 5PZ 0.00000 0.86347 0.00000 0.00000 0.00000
|
|
60 4 H 1S -0.00914 0.00000 -0.07381 -0.00277 -0.05354
|
|
61 2S -0.17731 0.00000 -1.67212 6.97015 0.06240
|
|
62 3S 0.15239 0.00000 -0.45184 2.61738 -0.04757
|
|
63 4PX -0.00103 0.00000 -0.00197 0.03193 -0.00839
|
|
64 4PY -0.00377 0.00000 -0.00269 -0.00732 0.00052
|
|
65 4PZ 0.00000 0.00968 0.00000 0.00000 0.00000
|
|
66 5PX -0.59995 0.00000 0.21127 1.14100 0.40945
|
|
67 5PY -0.70663 0.00000 0.74006 0.25909 -0.85493
|
|
68 5PZ 0.00000 0.99733 0.00000 0.00000 0.00000
|
|
69 5 H 1S 0.00181 0.00044 -0.08547 0.03900 -0.01585
|
|
70 2S -0.00552 0.56530 -1.87510 -2.37807 -3.57911
|
|
71 3S 0.12798 0.47705 -0.05338 -0.83547 -0.97572
|
|
72 4PX 0.00660 -0.00754 0.00464 -0.00455 0.00737
|
|
73 4PY 0.00077 0.00133 0.00005 0.00215 0.00906
|
|
74 4PZ -0.00654 -0.00283 0.01096 0.01045 0.01605
|
|
75 5PX 0.50915 -0.75094 -0.27413 -0.26419 0.05372
|
|
76 5PY 0.60882 0.48186 0.54406 0.04032 -0.52888
|
|
77 5PZ -0.65397 -0.34834 -0.30351 1.04997 0.23620
|
|
78 6 H 1S 0.00181 -0.00044 -0.08547 0.03900 -0.01585
|
|
79 2S -0.00552 -0.56530 -1.87510 -2.37807 -3.57911
|
|
80 3S 0.12798 -0.47705 -0.05338 -0.83547 -0.97572
|
|
81 4PX 0.00660 0.00754 0.00464 -0.00455 0.00737
|
|
82 4PY 0.00077 -0.00133 0.00005 0.00215 0.00906
|
|
83 4PZ 0.00654 -0.00283 -0.01096 -0.01045 -0.01605
|
|
84 5PX 0.50915 0.75094 -0.27413 -0.26419 0.05372
|
|
85 5PY 0.60882 -0.48186 0.54406 0.04032 -0.52888
|
|
86 5PZ 0.65397 -0.34834 0.30351 -1.04997 -0.23620
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.44699 0.48550 0.49354 0.51913 0.55121
|
|
1 1 C 1S 0.00000 -0.04084 0.00000 -0.03473 -0.08327
|
|
2 2S 0.00000 0.00446 0.00000 0.01182 -0.08743
|
|
3 3S 0.00000 1.87443 0.00000 2.26561 7.75703
|
|
4 4S 0.00000 1.87918 0.00000 3.50975 5.30480
|
|
5 5PX 0.00000 0.04967 0.00000 -0.01850 0.01246
|
|
6 5PY 0.00000 0.03191 0.00000 0.03853 0.18559
|
|
7 5PZ -0.15555 0.00000 0.03024 0.00000 0.00000
|
|
8 6PX 0.00000 2.87285 0.00000 -0.88345 -1.35115
|
|
9 6PY 0.00000 0.22998 0.00000 1.43498 3.65943
|
|
10 6PZ -4.51502 0.00000 0.69182 0.00000 0.00000
|
|
11 7PX 0.00000 1.98605 0.00000 -0.58179 -0.18825
|
|
12 7PY 0.00000 -0.10670 0.00000 0.19206 0.83647
|
|
13 7PZ -3.80373 0.00000 0.52465 0.00000 0.00000
|
|
14 8D 0 0.00000 0.02280 0.00000 -0.00865 0.00992
|
|
15 8D+1 -0.05979 0.00000 0.01312 0.00000 0.00000
|
|
16 8D-1 -0.03309 0.00000 0.00896 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.01931 0.00000 0.02224 0.02018
|
|
18 8D-2 0.00000 0.01103 0.00000 -0.03557 0.00123
|
|
19 9D 0 0.00000 0.18903 0.00000 -0.24229 -0.08265
|
|
20 9D+1 -0.68790 0.00000 -0.07867 0.00000 0.00000
|
|
21 9D-1 -0.74223 0.00000 0.02880 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.35366 0.00000 0.31327 0.51149
|
|
23 9D-2 0.00000 0.47217 0.00000 0.69206 -0.44691
|
|
24 2 S 1S 0.00000 -0.00268 0.00000 -0.00295 0.01378
|
|
25 2S 0.00000 -0.02070 0.00000 0.05427 -0.17794
|
|
26 3S 0.00000 -0.06816 0.00000 0.04475 -0.08995
|
|
27 4S 0.00000 0.34994 0.00000 -1.87710 3.28001
|
|
28 5S 0.00000 2.73030 0.00000 -1.85176 1.34684
|
|
29 6PX 0.00000 -0.04609 0.00000 0.04249 -0.02062
|
|
30 6PY 0.00000 -0.01266 0.00000 -0.01830 -0.03279
|
|
31 6PZ 0.01235 0.00000 0.01499 0.00000 0.00000
|
|
32 7PX 0.00000 0.09808 0.00000 -0.10940 0.04594
|
|
33 7PY 0.00000 0.05205 0.00000 0.00636 0.04439
|
|
34 7PZ -0.03079 0.00000 -0.03136 0.00000 0.00000
|
|
35 8PX 0.00000 1.45805 0.00000 -1.46171 1.11719
|
|
36 8PY 0.00000 -0.52577 0.00000 1.44446 1.92387
|
|
37 8PZ -0.12021 0.00000 -0.36142 0.00000 0.00000
|
|
38 9PX 0.00000 1.33035 0.00000 -0.59055 0.02095
|
|
39 9PY 0.00000 0.09486 0.00000 0.14139 0.03681
|
|
40 9PZ 0.82652 0.00000 -0.30641 0.00000 0.00000
|
|
41 10D 0 0.00000 -0.09166 0.00000 -0.02381 0.02691
|
|
42 10D+1 -0.01373 0.00000 -0.03081 0.00000 0.00000
|
|
43 10D-1 0.06842 0.00000 -0.01113 0.00000 0.00000
|
|
44 10D+2 0.00000 0.06118 0.00000 0.04001 -0.02642
|
|
45 10D-2 0.00000 -0.01292 0.00000 -0.04930 0.05322
|
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46 11D 0 0.00000 -0.83096 0.00000 -0.12226 -0.36610
|
|
47 11D+1 -0.17341 0.00000 -0.67020 0.00000 0.00000
|
|
48 11D-1 0.34608 0.00000 -0.06482 0.00000 0.00000
|
|
49 11D+2 0.00000 0.82651 0.00000 -0.24546 -0.36566
|
|
50 11D-2 0.00000 0.13488 0.00000 0.51501 0.45110
|
|
51 3 H 1S 0.00000 0.17919 0.00000 0.07218 -0.12699
|
|
52 2S 0.00000 -4.10539 0.00000 3.32111 -2.00944
|
|
53 3S 0.00000 -0.97290 0.00000 0.91936 -0.19275
|
|
54 4PX 0.00000 0.02316 0.00000 0.01605 -0.01405
|
|
55 4PY 0.00000 -0.00636 0.00000 -0.00491 0.00894
|
|
56 4PZ -0.00653 0.00000 -0.01185 0.00000 0.00000
|
|
57 5PX 0.00000 0.23323 0.00000 -2.00246 1.24374
|
|
58 5PY 0.00000 -0.00358 0.00000 -0.79030 -0.84128
|
|
59 5PZ 0.18590 0.00000 0.71833 0.00000 0.00000
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|
60 4 H 1S 0.00000 -0.04503 0.00000 0.00856 0.03277
|
|
61 2S 0.00000 4.25981 0.00000 -2.00390 -6.89258
|
|
62 3S 0.00000 2.47798 0.00000 -1.17146 -0.97251
|
|
63 4PX 0.00000 0.00977 0.00000 -0.02374 -0.00150
|
|
64 4PY 0.00000 0.00215 0.00000 -0.00937 0.01271
|
|
65 4PZ 0.00911 0.00000 -0.02347 0.00000 0.00000
|
|
66 5PX 0.00000 1.40319 0.00000 0.21204 -2.62877
|
|
67 5PY 0.00000 -0.52281 0.00000 1.36734 -0.17553
|
|
68 5PZ 0.88258 0.00000 0.80206 0.00000 0.00000
|
|
69 5 H 1S -0.05641 -0.01293 0.00481 -0.02898 -0.03680
|
|
70 2S 6.69456 -3.81989 -0.69951 -1.69457 -3.08304
|
|
71 3S 2.66311 -1.42611 -0.32429 -0.21745 -0.81658
|
|
72 4PX -0.01856 0.00174 -0.02055 -0.00902 0.00854
|
|
73 4PY -0.01100 0.00217 0.00329 -0.00204 -0.00198
|
|
74 4PZ -0.02010 0.01162 0.01692 -0.00027 0.00206
|
|
75 5PX -0.86805 0.02274 1.17650 0.71322 0.49416
|
|
76 5PY -0.58724 0.47261 0.12679 -0.61495 0.24460
|
|
77 5PZ -0.97460 1.04763 -0.45000 0.57744 1.13090
|
|
78 6 H 1S 0.05641 -0.01293 -0.00481 -0.02898 -0.03680
|
|
79 2S -6.69456 -3.81989 0.69951 -1.69457 -3.08304
|
|
80 3S -2.66311 -1.42611 0.32429 -0.21745 -0.81658
|
|
81 4PX 0.01856 0.00174 0.02055 -0.00902 0.00854
|
|
82 4PY 0.01100 0.00217 -0.00329 -0.00204 -0.00198
|
|
83 4PZ -0.02010 -0.01162 0.01692 0.00027 -0.00206
|
|
84 5PX 0.86805 0.02274 -1.17650 0.71322 0.49416
|
|
85 5PY 0.58724 0.47261 -0.12679 -0.61495 0.24460
|
|
86 5PZ -0.97460 -1.04763 -0.45000 -0.57744 -1.13090
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.55368 0.57216 0.58931 0.60731 0.61854
|
|
1 1 C 1S 0.00000 0.00000 0.07725 0.00760 -0.09321
|
|
2 2S 0.00000 0.00000 0.06041 -0.03653 -0.00901
|
|
3 3S 0.00000 0.00000 -4.69878 1.01491 5.13723
|
|
4 4S 0.00000 0.00000 0.03712 -1.67284 4.46499
|
|
5 5PX 0.00000 0.00000 0.11666 -0.13791 0.01042
|
|
6 5PY 0.00000 0.00000 0.15206 0.14090 -0.07713
|
|
7 5PZ 0.03255 -0.11858 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.66694 0.90908 -0.40532
|
|
9 6PY 0.00000 0.00000 2.47971 2.66316 -1.11410
|
|
10 6PZ 0.05115 -0.21045 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.72364 -1.00364 0.19301
|
|
12 7PY 0.00000 0.00000 0.18094 1.16619 -1.41005
|
|
13 7PZ 0.70635 -0.86388 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00875 0.01990 -0.00081
|
|
15 8D+1 -0.00164 -0.01464 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00539 -0.01193 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00854 0.00413 0.00933
|
|
18 8D-2 0.00000 0.00000 -0.00958 0.02546 -0.00036
|
|
19 9D 0 0.00000 0.00000 -0.56662 0.19546 -0.51185
|
|
20 9D+1 0.18957 0.88827 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.81067 0.38395 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.66104 -0.93335 -0.89316
|
|
23 9D-2 0.00000 0.00000 -1.06961 0.00580 -0.40539
|
|
24 2 S 1S 0.00000 0.00000 0.00502 0.00754 -0.01612
|
|
25 2S 0.00000 0.00000 0.01212 0.01399 0.28161
|
|
26 3S 0.00000 0.00000 0.08616 0.12189 0.21359
|
|
27 4S 0.00000 0.00000 -1.60511 -1.67970 -6.63531
|
|
28 5S 0.00000 0.00000 -1.75922 1.57427 -7.54887
|
|
29 6PX 0.00000 0.00000 0.00083 0.01863 0.06169
|
|
30 6PY 0.00000 0.00000 -0.05157 -0.06247 0.01962
|
|
31 6PZ -0.05025 -0.04846 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.05448 -0.03829 -0.13038
|
|
33 7PY 0.00000 0.00000 0.08644 0.15244 -0.04571
|
|
34 7PZ 0.17612 0.12877 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 -3.14805 -1.63494 -4.27248
|
|
36 8PY 0.00000 0.00000 2.74908 0.84190 -1.45756
|
|
37 8PZ -0.32162 0.84565 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 -0.72060 -0.73289 -0.53283
|
|
39 9PY 0.00000 0.00000 0.26764 0.87802 -1.27121
|
|
40 9PZ 0.54252 0.48660 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.02657 0.01172 0.01545
|
|
42 10D+1 0.03317 0.06261 0.00000 0.00000 0.00000
|
|
43 10D-1 0.11198 -0.02125 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 -0.00692 -0.02727 0.01881
|
|
45 10D-2 0.00000 0.00000 0.09152 -0.06072 0.04217
|
|
46 11D 0 0.00000 0.00000 -0.12191 -0.43172 1.14226
|
|
47 11D+1 0.42013 0.99829 0.00000 0.00000 0.00000
|
|
48 11D-1 0.61653 0.08258 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 -1.60248 -1.49020 -0.20787
|
|
50 11D-2 0.00000 0.00000 0.34360 -0.95305 0.08869
|
|
51 3 H 1S 0.00000 0.00000 -0.21465 -0.09541 0.07940
|
|
52 2S 0.00000 0.00000 5.67529 3.59499 8.13286
|
|
53 3S 0.00000 0.00000 0.59661 0.93635 0.67134
|
|
54 4PX 0.00000 0.00000 -0.01133 -0.01208 0.02159
|
|
55 4PY 0.00000 0.00000 0.04485 -0.01827 0.00007
|
|
56 4PZ 0.01685 0.03552 0.00000 0.00000 0.00000
|
|
57 5PX 0.00000 0.00000 -2.27952 -1.04410 -3.51462
|
|
58 5PY 0.00000 0.00000 -0.73461 1.49167 0.85042
|
|
59 5PZ -0.26117 -1.46914 0.00000 0.00000 0.00000
|
|
60 4 H 1S 0.00000 0.00000 0.12636 -0.14274 -0.04773
|
|
61 2S 0.00000 0.00000 -0.27212 1.32983 -2.56815
|
|
62 3S 0.00000 0.00000 0.86863 -1.81936 0.10829
|
|
63 4PX 0.00000 0.00000 0.00084 0.00884 0.00733
|
|
64 4PY 0.00000 0.00000 0.01563 -0.02889 0.00799
|
|
65 4PZ 0.01037 -0.03181 0.00000 0.00000 0.00000
|
|
66 5PX 0.00000 0.00000 0.41865 0.13900 -1.70642
|
|
67 5PY 0.00000 0.00000 -1.53404 -0.22486 -0.27783
|
|
68 5PZ -0.25913 1.83397 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.05109 0.03610 -0.09257 0.01383 -0.05298
|
|
70 2S 0.74493 -1.43858 0.85371 -1.85037 -0.25539
|
|
71 3S -1.10721 0.75916 -0.45471 0.39500 -0.07184
|
|
72 4PX -0.00338 -0.01008 0.01310 -0.00959 0.00806
|
|
73 4PY -0.02229 0.00336 -0.00571 0.01428 -0.01286
|
|
74 4PZ 0.01558 -0.00211 -0.00637 0.01126 -0.00585
|
|
75 5PX -0.12811 0.44923 -0.75286 1.01470 -0.16490
|
|
76 5PY 1.27926 -0.19584 -0.20824 -0.39580 0.46186
|
|
77 5PZ -0.92824 0.36838 -0.01950 0.80308 0.40256
|
|
78 6 H 1S 0.05109 -0.03610 -0.09257 0.01383 -0.05298
|
|
79 2S -0.74493 1.43858 0.85371 -1.85037 -0.25539
|
|
80 3S 1.10721 -0.75916 -0.45471 0.39500 -0.07184
|
|
81 4PX 0.00338 0.01008 0.01310 -0.00959 0.00806
|
|
82 4PY 0.02229 -0.00336 -0.00571 0.01428 -0.01286
|
|
83 4PZ 0.01558 -0.00211 0.00637 -0.01126 0.00585
|
|
84 5PX 0.12811 -0.44923 -0.75286 1.01470 -0.16490
|
|
85 5PY -1.27926 0.19584 -0.20824 -0.39580 0.46186
|
|
86 5PZ -0.92824 0.36838 0.01950 -0.80308 -0.40256
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 0.63625 0.64248 0.66382 0.66707 0.69239
|
|
1 1 C 1S -0.03724 0.00000 0.00000 -0.01446 0.01103
|
|
2 2S -0.05074 0.00000 0.00000 -0.00689 -0.07609
|
|
3 3S 3.27827 0.00000 0.00000 1.16565 3.94591
|
|
4 4S -0.93265 0.00000 0.00000 2.38939 1.45280
|
|
5 5PX 0.21317 0.00000 0.00000 -0.12885 -0.07150
|
|
6 5PY -0.03576 0.00000 0.00000 -0.00529 0.14283
|
|
7 5PZ 0.00000 -0.25327 0.15936 0.00000 0.00000
|
|
8 6PX 2.96324 0.00000 0.00000 6.65606 -0.56350
|
|
9 6PY -0.40725 0.00000 0.00000 0.41139 4.11159
|
|
10 6PZ 0.00000 -4.56497 -6.52756 0.00000 0.00000
|
|
11 7PX 0.62517 0.00000 0.00000 -0.46117 -0.02709
|
|
12 7PY 0.61869 0.00000 0.00000 -1.12718 0.58714
|
|
13 7PZ 0.00000 -0.94060 0.13810 0.00000 0.00000
|
|
14 8D 0 0.00885 0.00000 0.00000 -0.01625 -0.02239
|
|
15 8D+1 0.00000 0.00089 0.00790 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00095 -0.02046 0.00000 0.00000
|
|
17 8D+2 -0.01330 0.00000 0.00000 -0.01130 -0.06695
|
|
18 8D-2 0.01263 0.00000 0.00000 0.02255 0.00385
|
|
19 9D 0 -1.09763 0.00000 0.00000 2.57946 2.04435
|
|
20 9D+1 0.00000 1.11627 -2.61445 0.00000 0.00000
|
|
21 9D-1 0.00000 0.56565 -0.58954 0.00000 0.00000
|
|
22 9D+2 0.99628 0.00000 0.00000 -1.01853 3.16980
|
|
23 9D-2 -0.12733 0.00000 0.00000 -0.58799 0.11293
|
|
24 2 S 1S 0.00451 0.00000 0.00000 -0.00151 0.00414
|
|
25 2S -0.02268 0.00000 0.00000 0.05601 -0.04992
|
|
26 3S 0.02700 0.00000 0.00000 0.06473 -0.01714
|
|
27 4S 1.04798 0.00000 0.00000 -1.07350 0.13271
|
|
28 5S 2.06514 0.00000 0.00000 -3.21155 1.32634
|
|
29 6PX 0.01220 0.00000 0.00000 -0.05124 0.04287
|
|
30 6PY 0.03128 0.00000 0.00000 -0.00026 -0.08403
|
|
31 6PZ 0.00000 -0.00199 0.06966 0.00000 0.00000
|
|
32 7PX -0.05277 0.00000 0.00000 0.18809 -0.08142
|
|
33 7PY -0.07881 0.00000 0.00000 0.01655 0.22568
|
|
34 7PZ 0.00000 -0.00204 -0.24233 0.00000 0.00000
|
|
35 8PX 0.80857 0.00000 0.00000 -1.48447 -3.63375
|
|
36 8PY -0.60132 0.00000 0.00000 0.25394 5.59275
|
|
37 8PZ 0.00000 0.31972 0.16315 0.00000 0.00000
|
|
38 9PX -0.23706 0.00000 0.00000 0.41928 -0.52760
|
|
39 9PY 0.35491 0.00000 0.00000 -0.96374 1.03164
|
|
40 9PZ 0.00000 -0.02598 -0.23431 0.00000 0.00000
|
|
41 10D 0 -0.01578 0.00000 0.00000 0.06867 -0.00376
|
|
42 10D+1 0.00000 -0.00890 -0.00745 0.00000 0.00000
|
|
43 10D-1 0.00000 -0.02046 0.00168 0.00000 0.00000
|
|
44 10D+2 -0.00081 0.00000 0.00000 -0.03502 0.09666
|
|
45 10D-2 -0.05016 0.00000 0.00000 0.05459 0.00734
|
|
46 11D 0 0.38844 0.00000 0.00000 0.37493 -0.60734
|
|
47 11D+1 0.00000 -0.82982 0.54183 0.00000 0.00000
|
|
48 11D-1 0.00000 0.59941 -0.74813 0.00000 0.00000
|
|
49 11D+2 0.34501 0.00000 0.00000 -0.37599 -2.51074
|
|
50 11D-2 -1.14385 0.00000 0.00000 0.32220 0.14603
|
|
51 3 H 1S -0.05238 0.00000 0.00000 -0.10705 0.09243
|
|
52 2S -2.13070 0.00000 0.00000 2.97781 7.04320
|
|
53 3S 0.22264 0.00000 0.00000 -0.68262 0.77952
|
|
54 4PX -0.00023 0.00000 0.00000 -0.03153 0.02001
|
|
55 4PY -0.00683 0.00000 0.00000 0.01400 -0.00188
|
|
56 4PZ 0.00000 0.00015 -0.00199 0.00000 0.00000
|
|
57 5PX 0.98286 0.00000 0.00000 -0.81816 -3.24885
|
|
58 5PY 0.52584 0.00000 0.00000 0.20122 0.64544
|
|
59 5PZ 0.00000 0.39226 -0.86618 0.00000 0.00000
|
|
60 4 H 1S 0.12833 0.00000 0.00000 -0.00687 -0.03855
|
|
61 2S 2.06305 0.00000 0.00000 15.21541 -5.84625
|
|
62 3S 0.74765 0.00000 0.00000 -0.40718 -0.70210
|
|
63 4PX -0.01045 0.00000 0.00000 0.00519 0.02436
|
|
64 4PY -0.01373 0.00000 0.00000 -0.01803 -0.02144
|
|
65 4PZ 0.00000 -0.00556 0.03911 0.00000 0.00000
|
|
66 5PX 1.55066 0.00000 0.00000 5.90851 -1.57834
|
|
67 5PY 0.16788 0.00000 0.00000 -2.02479 1.78229
|
|
68 5PZ 0.00000 0.52523 -2.02783 0.00000 0.00000
|
|
69 5 H 1S -0.04256 0.15738 -0.03859 -0.01319 0.04632
|
|
70 2S -2.29475 5.57836 13.77623 -8.54744 -4.02760
|
|
71 3S -0.66366 1.25904 -0.15198 0.57090 -0.43861
|
|
72 4PX 0.00784 0.01358 -0.01882 -0.03148 -0.00149
|
|
73 4PY 0.00012 0.00550 -0.01910 0.00574 -0.01327
|
|
74 4PZ -0.00670 0.01052 0.01175 0.01008 0.00102
|
|
75 5PX -0.18427 -1.80306 -1.28191 3.23418 0.00158
|
|
76 5PY 0.76806 -1.26589 -1.92178 1.86993 1.90545
|
|
77 5PZ 1.64443 -2.22980 -5.11760 1.62466 0.35752
|
|
78 6 H 1S -0.04256 -0.15738 0.03859 -0.01319 0.04632
|
|
79 2S -2.29475 -5.57836 -13.77623 -8.54744 -4.02760
|
|
80 3S -0.66366 -1.25904 0.15198 0.57090 -0.43861
|
|
81 4PX 0.00784 -0.01358 0.01882 -0.03148 -0.00149
|
|
82 4PY 0.00012 -0.00550 0.01910 0.00574 -0.01327
|
|
83 4PZ 0.00670 0.01052 0.01175 -0.01008 -0.00102
|
|
84 5PX -0.18427 1.80306 1.28191 3.23418 0.00158
|
|
85 5PY 0.76806 1.26589 1.92178 1.86993 1.90545
|
|
86 5PZ -1.64443 -2.22980 -5.11760 -1.62466 -0.35752
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 0.76116 0.77449 0.93034 0.95889 0.97802
|
|
1 1 C 1S 0.00000 0.00840 0.01502 0.00000 -0.02226
|
|
2 2S 0.00000 -0.01668 0.00873 0.00000 -0.09406
|
|
3 3S 0.00000 -0.92652 -0.96864 0.00000 -0.75450
|
|
4 4S 0.00000 1.62694 -1.60073 0.00000 0.52134
|
|
5 5PX 0.00000 0.10636 0.38427 0.00000 0.05329
|
|
6 5PY 0.00000 0.13017 -0.08730 0.00000 0.31506
|
|
7 5PZ 0.00821 0.00000 0.00000 0.09697 0.00000
|
|
8 6PX 0.00000 3.85653 -0.58312 0.00000 -2.17896
|
|
9 6PY 0.00000 0.81000 1.33521 0.00000 -4.49598
|
|
10 6PZ -1.84695 0.00000 0.00000 -2.77345 0.00000
|
|
11 7PX 0.00000 0.89554 -0.39426 0.00000 -0.73906
|
|
12 7PY 0.00000 -0.09851 0.99163 0.00000 -0.81786
|
|
13 7PZ -0.93119 0.00000 0.00000 0.01065 0.00000
|
|
14 8D 0 0.00000 -0.03994 -0.07074 0.00000 -0.02953
|
|
15 8D+1 -0.00987 0.00000 0.00000 -0.02476 0.00000
|
|
16 8D-1 0.01013 0.00000 0.00000 -0.06599 0.00000
|
|
17 8D+2 0.00000 0.00310 0.10234 0.00000 -0.10355
|
|
18 8D-2 0.00000 -0.03055 -0.05143 0.00000 0.01065
|
|
19 9D 0 0.00000 -0.91876 0.88977 0.00000 -0.66510
|
|
20 9D+1 1.84523 0.00000 0.00000 -0.25178 0.00000
|
|
21 9D-1 -3.53938 0.00000 0.00000 -1.39980 0.00000
|
|
22 9D+2 0.00000 0.11810 -0.46648 0.00000 -0.75343
|
|
23 9D-2 0.00000 3.37002 -0.84327 0.00000 -2.07301
|
|
24 2 S 1S 0.00000 -0.01073 -0.00628 0.00000 -0.03140
|
|
25 2S 0.00000 0.04077 -0.09882 0.00000 -0.01092
|
|
26 3S 0.00000 -0.08631 -0.22983 0.00000 -0.45710
|
|
27 4S 0.00000 -1.60489 2.24494 0.00000 1.26525
|
|
28 5S 0.00000 -3.05046 3.63363 0.00000 -2.88683
|
|
29 6PX 0.00000 -0.01844 0.21102 0.00000 -0.07357
|
|
30 6PY 0.00000 -0.08045 0.01672 0.00000 -0.19874
|
|
31 6PZ 0.09597 0.00000 0.00000 -0.28332 0.00000
|
|
32 7PX 0.00000 0.04996 -0.85719 0.00000 0.40295
|
|
33 7PY 0.00000 0.27100 -0.10988 0.00000 0.94164
|
|
34 7PZ -0.30542 0.00000 0.00000 1.30473 0.00000
|
|
35 8PX 0.00000 -0.00154 2.08109 0.00000 0.42769
|
|
36 8PY 0.00000 0.31670 0.91239 0.00000 -5.18760
|
|
37 8PZ -1.52541 0.00000 0.00000 -2.75643 0.00000
|
|
38 9PX 0.00000 -0.66106 0.07258 0.00000 0.39127
|
|
39 9PY 0.00000 -0.08380 0.98484 0.00000 -0.55340
|
|
40 9PZ -0.01050 0.00000 0.00000 0.40380 0.00000
|
|
41 10D 0 0.00000 0.00980 -0.23221 0.00000 0.06196
|
|
42 10D+1 0.04110 0.00000 0.00000 -0.12885 0.00000
|
|
43 10D-1 0.17294 0.00000 0.00000 -0.00632 0.00000
|
|
44 10D+2 0.00000 0.08362 0.23612 0.00000 0.25908
|
|
45 10D-2 0.00000 -0.09524 0.05176 0.00000 -0.08994
|
|
46 11D 0 0.00000 0.50946 -0.17345 0.00000 0.61885
|
|
47 11D+1 -0.28881 0.00000 0.00000 -0.31712 0.00000
|
|
48 11D-1 -1.55595 0.00000 0.00000 -0.99642 0.00000
|
|
49 11D+2 0.00000 -1.04634 -0.59591 0.00000 1.14421
|
|
50 11D-2 0.00000 2.08531 -0.04083 0.00000 -1.26046
|
|
51 3 H 1S 0.00000 0.18654 0.69407 0.00000 0.53535
|
|
52 2S 0.00000 3.72150 -3.31674 0.00000 -4.69259
|
|
53 3S 0.00000 0.74186 0.47717 0.00000 0.05947
|
|
54 4PX 0.00000 0.02490 0.16586 0.00000 0.02468
|
|
55 4PY 0.00000 -0.01796 -0.02263 0.00000 0.02409
|
|
56 4PZ -0.00044 0.00000 0.00000 0.00475 0.00000
|
|
57 5PX 0.00000 -1.29444 0.98643 0.00000 2.35750
|
|
58 5PY 0.00000 -0.27522 -0.10384 0.00000 0.05353
|
|
59 5PZ 0.11462 0.00000 0.00000 0.42508 0.00000
|
|
60 4 H 1S 0.00000 0.06475 0.16620 0.00000 -0.02952
|
|
61 2S 0.00000 9.05185 1.18098 0.00000 -3.59872
|
|
62 3S 0.00000 0.70334 -0.22176 0.00000 -0.14862
|
|
63 4PX 0.00000 -0.02869 -0.13183 0.00000 0.04975
|
|
64 4PY 0.00000 0.02868 0.06952 0.00000 0.05040
|
|
65 4PZ -0.00132 0.00000 0.00000 0.00686 0.00000
|
|
66 5PX 0.00000 3.83987 0.73071 0.00000 -1.52242
|
|
67 5PY 0.00000 0.01130 -1.08398 0.00000 -0.53705
|
|
68 5PZ 1.57530 0.00000 0.00000 -0.25560 0.00000
|
|
69 5 H 1S -0.02852 -0.05100 -0.00676 -0.05779 0.00247
|
|
70 2S 3.63768 -4.46064 -0.93101 6.21076 5.25717
|
|
71 3S 0.80258 -0.57032 -0.31982 -0.48156 0.40426
|
|
72 4PX 0.00461 -0.00851 0.00476 -0.01726 -0.01878
|
|
73 4PY -0.00753 -0.00325 -0.05031 0.00026 0.02094
|
|
74 4PZ 0.00483 -0.02897 -0.03136 -0.01960 -0.02602
|
|
75 5PX -1.61022 0.19381 1.10996 -1.10847 -0.50644
|
|
76 5PY 0.99941 -0.31074 0.30190 -0.65871 -0.44796
|
|
77 5PZ -0.99097 2.07988 -0.15025 -2.02790 -1.52717
|
|
78 6 H 1S 0.02852 -0.05100 -0.00676 0.05779 0.00247
|
|
79 2S -3.63768 -4.46064 -0.93101 -6.21076 5.25717
|
|
80 3S -0.80258 -0.57032 -0.31982 0.48156 0.40426
|
|
81 4PX -0.00461 -0.00851 0.00476 0.01726 -0.01878
|
|
82 4PY 0.00753 -0.00325 -0.05031 -0.00026 0.02094
|
|
83 4PZ 0.00483 0.02897 0.03136 -0.01960 0.02602
|
|
84 5PX 1.61022 0.19381 1.10996 1.10847 -0.50644
|
|
85 5PY -0.99941 -0.31074 0.30190 0.65871 -0.44796
|
|
86 5PZ -0.99097 -2.07988 0.15025 -2.02790 1.52717
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.02861 1.08056 1.10376 1.16212 1.16655
|
|
1 1 C 1S 0.00000 0.01362 0.02912 -0.01318 0.00000
|
|
2 2S 0.00000 -0.21587 -0.52773 0.07129 0.00000
|
|
3 3S 0.00000 0.09761 3.16818 -0.70114 0.00000
|
|
4 4S 0.00000 2.74274 7.61295 -0.53490 0.00000
|
|
5 5PX 0.00000 -0.69208 0.33953 -0.13823 0.00000
|
|
6 5PY 0.00000 -0.26928 -0.32968 0.12576 0.00000
|
|
7 5PZ -0.79010 0.00000 0.00000 0.00000 0.32564
|
|
8 6PX 0.00000 4.54625 -2.28260 1.00359 0.00000
|
|
9 6PY 0.00000 -0.15567 1.14765 1.74481 0.00000
|
|
10 6PZ 3.31817 0.00000 0.00000 0.00000 -3.07856
|
|
11 7PX 0.00000 1.55482 -0.85824 0.38056 0.00000
|
|
12 7PY 0.00000 -0.02968 -1.15106 -0.22814 0.00000
|
|
13 7PZ 1.12189 0.00000 0.00000 0.00000 -1.31235
|
|
14 8D 0 0.00000 0.20594 0.03957 0.14112 0.00000
|
|
15 8D+1 0.27735 0.00000 0.00000 0.00000 0.02024
|
|
16 8D-1 0.25956 0.00000 0.00000 0.00000 0.10767
|
|
17 8D+2 0.00000 -0.08135 0.21489 0.24822 0.00000
|
|
18 8D-2 0.00000 0.15269 -0.03069 -0.00226 0.00000
|
|
19 9D 0 0.00000 -1.19169 0.10620 -0.24777 0.00000
|
|
20 9D+1 -1.32702 0.00000 0.00000 0.00000 0.09576
|
|
21 9D-1 -0.97579 0.00000 0.00000 0.00000 -0.87356
|
|
22 9D+2 0.00000 -0.17372 -0.47782 0.05209 0.00000
|
|
23 9D-2 0.00000 0.10098 -0.15684 -0.04151 0.00000
|
|
24 2 S 1S 0.00000 0.00539 0.00187 -0.02490 0.00000
|
|
25 2S 0.00000 0.00593 0.02405 -0.12036 0.00000
|
|
26 3S 0.00000 0.08843 0.05888 -0.53716 0.00000
|
|
27 4S 0.00000 0.89578 -1.60625 -0.21774 0.00000
|
|
28 5S 0.00000 -0.43433 -4.78054 0.39205 0.00000
|
|
29 6PX 0.00000 0.09490 -0.06814 -0.07975 0.00000
|
|
30 6PY 0.00000 -0.06420 -0.05970 0.14169 0.00000
|
|
31 6PZ -0.02487 0.00000 0.00000 0.00000 -0.01452
|
|
32 7PX 0.00000 -0.43144 0.31677 0.47184 0.00000
|
|
33 7PY 0.00000 0.32997 0.23319 -0.83322 0.00000
|
|
34 7PZ 0.14152 0.00000 0.00000 0.00000 0.07851
|
|
35 8PX 0.00000 1.89105 -1.76951 -2.87325 0.00000
|
|
36 8PY 0.00000 -1.65381 -0.10531 3.69138 0.00000
|
|
37 8PZ -1.13690 0.00000 0.00000 0.00000 -0.40477
|
|
38 9PX 0.00000 -0.20073 0.16953 -0.41975 0.00000
|
|
39 9PY 0.00000 -0.18499 -1.14691 0.47760 0.00000
|
|
40 9PZ -0.23150 0.00000 0.00000 0.00000 0.35336
|
|
41 10D 0 0.00000 -0.13271 0.19689 0.23759 0.00000
|
|
42 10D+1 0.17120 0.00000 0.00000 0.00000 0.88052
|
|
43 10D-1 -0.07837 0.00000 0.00000 0.00000 -0.70731
|
|
44 10D+2 0.00000 0.14566 -0.03432 0.74136 0.00000
|
|
45 10D-2 0.00000 0.21387 -0.08950 0.23202 0.00000
|
|
46 11D 0 0.00000 0.48591 -0.16075 -0.39597 0.00000
|
|
47 11D+1 0.18618 0.00000 0.00000 0.00000 -0.94261
|
|
48 11D-1 -0.62124 0.00000 0.00000 0.00000 0.55413
|
|
49 11D+2 0.00000 0.51921 -0.28750 -2.50564 0.00000
|
|
50 11D-2 0.00000 -0.10208 0.05629 -0.29252 0.00000
|
|
51 3 H 1S 0.00000 0.25603 -0.18550 0.32835 0.00000
|
|
52 2S 0.00000 -3.56251 3.10336 3.77129 0.00000
|
|
53 3S 0.00000 -0.13265 -0.21754 0.00874 0.00000
|
|
54 4PX 0.00000 0.07183 -0.05137 -0.06215 0.00000
|
|
55 4PY 0.00000 0.06662 -0.03251 0.10230 0.00000
|
|
56 4PZ 0.05066 0.00000 0.00000 0.00000 0.18944
|
|
57 5PX 0.00000 1.20324 -1.13548 -1.02304 0.00000
|
|
58 5PY 0.00000 -0.72415 0.42084 -0.06634 0.00000
|
|
59 5PZ 0.04517 0.00000 0.00000 0.00000 0.31528
|
|
60 4 H 1S 0.00000 0.04195 0.71166 0.13941 0.00000
|
|
61 2S 0.00000 5.22494 -5.44481 -0.87913 0.00000
|
|
62 3S 0.00000 0.98822 -1.07218 0.14028 0.00000
|
|
63 4PX 0.00000 0.15590 -0.29650 0.02041 0.00000
|
|
64 4PY 0.00000 -0.08314 0.03163 -0.09312 0.00000
|
|
65 4PZ -0.07459 0.00000 0.00000 0.00000 0.01100
|
|
66 5PX 0.00000 1.72177 -1.06600 -0.54346 0.00000
|
|
67 5PY 0.00000 -1.13470 0.20109 0.62767 0.00000
|
|
68 5PZ -1.31380 0.00000 0.00000 0.00000 0.39683
|
|
69 5 H 1S 0.33962 0.39828 0.61312 0.02391 0.09760
|
|
70 2S -1.25656 -2.76168 -1.35309 -1.04344 3.53655
|
|
71 3S -0.60592 -0.82407 0.08399 -0.03342 0.93544
|
|
72 4PX 0.14735 0.05786 0.08730 0.01528 -0.02831
|
|
73 4PY 0.12543 0.06790 0.00272 -0.04998 -0.04103
|
|
74 4PZ 0.20314 0.19784 0.11307 0.01105 -0.02626
|
|
75 5PX 0.54640 -0.54332 0.27820 -0.08546 -0.71637
|
|
76 5PY 0.44060 -0.25487 -0.19097 0.40213 -0.05722
|
|
77 5PZ -0.35090 0.90821 -0.26441 0.51073 -0.66208
|
|
78 6 H 1S -0.33962 0.39828 0.61312 0.02391 -0.09760
|
|
79 2S 1.25656 -2.76168 -1.35309 -1.04344 -3.53655
|
|
80 3S 0.60592 -0.82407 0.08399 -0.03342 -0.93544
|
|
81 4PX -0.14735 0.05786 0.08730 0.01528 0.02831
|
|
82 4PY -0.12543 0.06790 0.00272 -0.04998 0.04103
|
|
83 4PZ 0.20314 -0.19784 -0.11307 -0.01105 -0.02626
|
|
84 5PX -0.54640 -0.54332 0.27820 -0.08546 0.71637
|
|
85 5PY -0.44060 -0.25487 -0.19097 0.40213 0.05722
|
|
86 5PZ -0.35090 -0.90821 0.26441 -0.51073 -0.66208
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 1.21375 1.23164 1.26057 1.32666 1.39838
|
|
1 1 C 1S 0.00000 0.02266 0.00987 0.00256 0.03489
|
|
2 2S 0.00000 -0.14346 0.03553 0.10312 -0.42965
|
|
3 3S 0.00000 2.04998 0.58443 1.83452 0.21140
|
|
4 4S 0.00000 2.17961 2.46207 0.35004 1.55478
|
|
5 5PX 0.00000 0.04973 0.01455 -0.06266 -0.34920
|
|
6 5PY 0.00000 -0.11220 -0.37951 -0.62384 0.71016
|
|
7 5PZ -0.16358 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.25986 -0.70193 0.47139 3.52372
|
|
9 6PY 0.00000 3.48855 5.81311 7.21168 -1.55815
|
|
10 6PZ 1.81467 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.09183 -0.07664 0.35882 1.11959
|
|
12 7PY 0.00000 0.07896 0.12607 1.08871 -0.96606
|
|
13 7PZ 0.75437 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.07936 0.11974 -0.07470 -0.03279
|
|
15 8D+1 -0.11805 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.19678 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.04009 -0.09186 -0.08542 0.19646
|
|
18 8D-2 0.00000 -0.10338 0.25311 -0.05860 0.00006
|
|
19 9D 0 0.00000 0.42459 -0.03188 1.03350 0.49077
|
|
20 9D+1 0.32059 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 1.31648 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.87133 1.63266 1.79050 -0.66974
|
|
23 9D-2 0.00000 -0.13581 -1.25494 -0.06314 0.01103
|
|
24 2 S 1S 0.00000 -0.01326 0.00908 -0.03626 -0.03515
|
|
25 2S 0.00000 -0.02573 0.04171 -0.24766 -0.16854
|
|
26 3S 0.00000 -0.22517 0.19634 -0.87422 -0.75793
|
|
27 4S 0.00000 -0.14797 -0.68449 4.12633 0.96790
|
|
28 5S 0.00000 -3.08641 -1.64863 2.60575 -0.45193
|
|
29 6PX 0.00000 -0.12011 -0.04904 -0.03488 0.01897
|
|
30 6PY 0.00000 0.02042 0.07104 0.03145 0.07039
|
|
31 6PZ -0.02443 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.68115 0.33957 0.28302 -0.06072
|
|
33 7PY 0.00000 -0.11253 -0.41385 -0.15298 -0.48795
|
|
34 7PZ 0.15086 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 -4.18527 -4.61894 -2.30961 0.40609
|
|
36 8PY 0.00000 2.80384 5.68174 5.50221 0.56539
|
|
37 8PZ -0.13766 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 -0.69695 -0.25349 0.09626 0.58904
|
|
39 9PY 0.00000 -0.66532 -0.12107 0.47602 -0.52294
|
|
40 9PZ -0.39363 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 -0.91990 -0.26888 0.64195 -0.11013
|
|
42 10D+1 0.78220 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.81778 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 -0.16771 0.08725 -0.43211 -0.61592
|
|
45 10D-2 0.00000 0.54105 -0.91140 0.25459 -0.40667
|
|
46 11D 0 0.00000 0.83200 0.45693 -1.01969 -0.17548
|
|
47 11D+1 -0.97540 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.62835 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 -1.58785 -2.71756 -1.71765 0.23339
|
|
50 11D-2 0.00000 -0.76563 1.63253 -0.44491 0.37611
|
|
51 3 H 1S 0.00000 0.22969 0.52729 0.84443 0.41719
|
|
52 2S 0.00000 6.13019 7.37264 2.03595 -1.88558
|
|
53 3S 0.00000 0.44512 0.13843 0.13337 -0.87909
|
|
54 4PX 0.00000 -0.08227 -0.12990 0.08791 0.11081
|
|
55 4PY 0.00000 0.07137 -0.06347 -0.02321 -0.05085
|
|
56 4PZ 0.11757 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX 0.00000 -1.73030 -2.64121 -1.21434 0.36371
|
|
58 5PY 0.00000 0.53921 -0.77565 0.19886 -0.50005
|
|
59 5PZ 0.33857 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S 0.00000 0.09302 -0.52850 -0.00163 0.58717
|
|
61 2S 0.00000 -3.55261 -3.32680 -4.14025 4.39558
|
|
62 3S 0.00000 -0.39869 -0.24735 0.18204 1.30032
|
|
63 4PX 0.00000 -0.07332 0.06932 0.01005 0.02012
|
|
64 4PY 0.00000 0.02711 0.00746 0.05113 0.02775
|
|
65 4PZ 0.04055 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX 0.00000 -1.16441 -0.78437 -1.38860 1.06410
|
|
67 5PY 0.00000 0.41424 -1.01268 0.28662 -0.23808
|
|
68 5PZ -0.47044 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.37608 -0.03614 0.09633 -0.32561 0.09422
|
|
70 2S -1.49570 -1.28089 -2.31336 -3.01627 -2.54466
|
|
71 3S -0.35535 0.00928 -0.19954 -0.57300 -0.33602
|
|
72 4PX -0.04466 0.00430 0.02067 0.02347 0.09555
|
|
73 4PY 0.03437 0.06011 0.00194 0.06423 -0.00883
|
|
74 4PZ -0.01606 0.01133 0.05825 -0.00717 0.03684
|
|
75 5PX 0.28957 0.11521 0.21181 0.03933 0.05330
|
|
76 5PY -0.64964 -0.05236 0.47888 0.08667 0.87973
|
|
77 5PZ 0.18982 0.34312 0.59733 0.73241 0.42425
|
|
78 6 H 1S 0.37608 -0.03614 0.09633 -0.32561 0.09422
|
|
79 2S 1.49570 -1.28089 -2.31336 -3.01627 -2.54466
|
|
80 3S 0.35535 0.00928 -0.19954 -0.57300 -0.33602
|
|
81 4PX 0.04466 0.00430 0.02067 0.02347 0.09555
|
|
82 4PY -0.03437 0.06011 0.00194 0.06423 -0.00883
|
|
83 4PZ -0.01606 -0.01133 -0.05825 0.00717 -0.03684
|
|
84 5PX -0.28957 0.11521 0.21181 0.03933 0.05330
|
|
85 5PY 0.64964 -0.05236 0.47888 0.08667 0.87973
|
|
86 5PZ 0.18982 -0.34312 -0.59733 -0.73241 -0.42425
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 1.41846 1.42428 1.66584 1.77868 1.79794
|
|
1 1 C 1S 0.00000 -0.01664 -0.03817 0.00000 -0.00523
|
|
2 2S 0.00000 0.07408 -0.63913 0.00000 -0.09815
|
|
3 3S 0.00000 1.26510 4.24676 0.00000 0.43916
|
|
4 4S 0.00000 0.82475 2.26088 0.00000 0.42856
|
|
5 5PX 0.00000 -0.34734 0.04381 0.00000 -0.06120
|
|
6 5PY 0.00000 -0.41255 -0.12445 0.00000 0.02207
|
|
7 5PZ 0.49225 0.00000 0.00000 -0.04197 0.00000
|
|
8 6PX 0.00000 5.79735 -1.44124 0.00000 2.17531
|
|
9 6PY 0.00000 2.23804 3.43440 0.00000 0.48077
|
|
10 6PZ -7.09705 0.00000 0.00000 1.80364 0.00000
|
|
11 7PX 0.00000 0.75874 -0.00423 0.00000 0.49886
|
|
12 7PY 0.00000 0.04961 0.61604 0.00000 0.02555
|
|
13 7PZ -1.51878 0.00000 0.00000 0.49114 0.00000
|
|
14 8D 0 0.00000 -0.38950 0.11866 0.00000 0.49475
|
|
15 8D+1 0.39436 0.00000 0.00000 0.56792 0.00000
|
|
16 8D-1 0.17149 0.00000 0.00000 -0.79959 0.00000
|
|
17 8D+2 0.00000 0.15484 -0.10533 0.00000 -0.18911
|
|
18 8D-2 0.00000 -0.22087 -0.08096 0.00000 -0.84851
|
|
19 9D 0 0.00000 2.36808 -0.05501 0.00000 -1.63864
|
|
20 9D+1 -2.23721 0.00000 0.00000 -1.79454 0.00000
|
|
21 9D-1 -1.12976 0.00000 0.00000 2.82367 0.00000
|
|
22 9D+2 0.00000 -0.82831 1.42507 0.00000 0.57744
|
|
23 9D-2 0.00000 1.00528 0.56022 0.00000 2.96643
|
|
24 2 S 1S 0.00000 0.00152 -0.13474 0.00000 0.02446
|
|
25 2S 0.00000 -0.00950 -0.87772 0.00000 0.16119
|
|
26 3S 0.00000 0.00965 -3.23920 0.00000 0.59079
|
|
27 4S 0.00000 0.36933 12.22940 0.00000 -3.15605
|
|
28 5S 0.00000 -0.73781 3.09539 0.00000 -1.09673
|
|
29 6PX 0.00000 0.01463 0.05622 0.00000 -0.01219
|
|
30 6PY 0.00000 -0.04022 0.03214 0.00000 0.01671
|
|
31 6PZ -0.03109 0.00000 0.00000 0.01879 0.00000
|
|
32 7PX 0.00000 -0.07095 -0.45815 0.00000 0.09995
|
|
33 7PY 0.00000 0.24692 -0.15535 0.00000 -0.14067
|
|
34 7PZ 0.13066 0.00000 0.00000 -0.09544 0.00000
|
|
35 8PX 0.00000 -0.44872 6.08142 0.00000 -0.80196
|
|
36 8PY 0.00000 0.48368 2.02163 0.00000 0.70587
|
|
37 8PZ -0.12367 0.00000 0.00000 1.32034 0.00000
|
|
38 9PX 0.00000 -0.10447 0.31112 0.00000 -0.38179
|
|
39 9PY 0.00000 -0.34728 0.27619 0.00000 0.00635
|
|
40 9PZ 0.13301 0.00000 0.00000 -0.09526 0.00000
|
|
41 10D 0 0.00000 -0.15906 -0.09303 0.00000 0.00160
|
|
42 10D+1 0.07772 0.00000 0.00000 0.03169 0.00000
|
|
43 10D-1 0.62536 0.00000 0.00000 -0.10565 0.00000
|
|
44 10D+2 0.00000 0.39507 0.22486 0.00000 0.01080
|
|
45 10D-2 0.00000 -0.35286 -0.19869 0.00000 -0.07878
|
|
46 11D 0 0.00000 -0.08009 -1.18812 0.00000 0.36720
|
|
47 11D+1 0.16504 0.00000 0.00000 0.18506 0.00000
|
|
48 11D-1 -0.49502 0.00000 0.00000 0.81029 0.00000
|
|
49 11D+2 0.00000 -0.37541 0.63586 0.00000 -0.75710
|
|
50 11D-2 0.00000 0.13568 0.40834 0.00000 1.03891
|
|
51 3 H 1S 0.00000 -0.43202 -0.92880 0.00000 0.07587
|
|
52 2S 0.00000 1.85319 -8.91575 0.00000 3.84602
|
|
53 3S 0.00000 -0.19565 -0.23072 0.00000 0.32281
|
|
54 4PX 0.00000 -0.08392 0.10940 0.00000 0.00616
|
|
55 4PY 0.00000 -0.16537 0.09256 0.00000 -0.19078
|
|
56 4PZ -0.00141 0.00000 0.00000 0.00165 0.00000
|
|
57 5PX 0.00000 -0.45026 3.41060 0.00000 -1.52318
|
|
58 5PY 0.00000 0.67296 -0.99021 0.00000 0.20119
|
|
59 5PZ -0.12039 0.00000 0.00000 -0.03711 0.00000
|
|
60 4 H 1S 0.00000 0.77885 -0.40871 0.00000 0.00934
|
|
61 2S 0.00000 8.19451 -4.06122 0.00000 3.11921
|
|
62 3S 0.00000 0.29207 -0.23714 0.00000 0.32263
|
|
63 4PX 0.00000 0.03772 -0.03377 0.00000 0.10184
|
|
64 4PY 0.00000 0.12424 0.12166 0.00000 0.35596
|
|
65 4PZ -0.16785 0.00000 0.00000 -0.24746 0.00000
|
|
66 5PX 0.00000 1.95734 -0.77054 0.00000 1.40289
|
|
67 5PY 0.00000 -0.93005 0.57396 0.00000 0.70249
|
|
68 5PZ -0.13299 0.00000 0.00000 -1.31291 0.00000
|
|
69 5 H 1S 0.79931 -0.53344 -0.03079 -0.07963 0.01245
|
|
70 2S 9.07906 -5.50490 -2.43025 -2.38061 -2.03523
|
|
71 3S 0.98632 -0.12386 -0.54598 -0.35120 -0.25836
|
|
72 4PX 0.03929 0.09584 -0.07410 0.21127 -0.14716
|
|
73 4PY 0.08391 -0.01044 0.13206 -0.32417 -0.19503
|
|
74 4PZ -0.09933 -0.04557 0.04386 0.03367 0.17182
|
|
75 5PX -0.88908 0.91317 0.20310 1.13679 -0.63129
|
|
76 5PY -1.21883 0.57863 0.05027 -0.60629 -0.28076
|
|
77 5PZ -1.94122 1.01262 0.64786 0.58761 1.42026
|
|
78 6 H 1S -0.79931 -0.53344 -0.03079 0.07963 0.01245
|
|
79 2S -9.07906 -5.50490 -2.43025 2.38061 -2.03523
|
|
80 3S -0.98632 -0.12386 -0.54598 0.35120 -0.25836
|
|
81 4PX -0.03929 0.09584 -0.07410 -0.21127 -0.14716
|
|
82 4PY -0.08391 -0.01044 0.13206 0.32417 -0.19503
|
|
83 4PZ -0.09933 0.04557 -0.04386 0.03367 -0.17182
|
|
84 5PX 0.88908 0.91317 0.20310 -1.13679 -0.63129
|
|
85 5PY 1.21883 0.57863 0.05027 0.60629 -0.28076
|
|
86 5PZ -1.94122 -1.01262 -0.64786 0.58761 -1.42026
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 1.87004 1.89521 1.91226 2.05421 2.06417
|
|
1 1 C 1S 0.00000 0.00000 -0.07721 0.00000 -0.23206
|
|
2 2S 0.00000 0.00000 -0.95362 0.00000 -2.54316
|
|
3 3S 0.00000 0.00000 5.36806 0.00000 16.08700
|
|
4 4S 0.00000 0.00000 1.33390 0.00000 5.46583
|
|
5 5PX 0.00000 0.00000 0.01906 0.00000 0.05948
|
|
6 5PY 0.00000 0.00000 0.13078 0.00000 -0.08291
|
|
7 5PZ -0.00538 0.03060 0.00000 0.05282 0.00000
|
|
8 6PX 0.00000 0.00000 -0.08760 0.00000 -1.49070
|
|
9 6PY 0.00000 0.00000 0.27337 0.00000 2.29046
|
|
10 6PZ 0.03738 -0.86558 0.00000 -3.77609 0.00000
|
|
11 7PX 0.00000 0.00000 -0.54015 0.00000 -0.12557
|
|
12 7PY 0.00000 0.00000 0.09174 0.00000 -0.05349
|
|
13 7PZ -0.02147 -0.21207 0.00000 -0.07210 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.07798 0.00000 0.19266
|
|
15 8D+1 -0.01855 -0.08200 0.00000 0.02619 0.00000
|
|
16 8D-1 0.02440 0.02585 0.00000 0.36215 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.06701 0.00000 0.40666
|
|
18 8D-2 0.00000 0.00000 -0.09981 0.00000 0.20172
|
|
19 9D 0 0.00000 0.00000 0.19522 0.00000 0.13958
|
|
20 9D+1 0.11132 -0.05985 0.00000 -0.66720 0.00000
|
|
21 9D-1 -0.09430 -0.16594 0.00000 -0.61596 0.00000
|
|
22 9D+2 0.00000 0.00000 0.11371 0.00000 0.24361
|
|
23 9D-2 0.00000 0.00000 -0.19229 0.00000 -0.18800
|
|
24 2 S 1S 0.00000 0.00000 0.00375 0.00000 0.02075
|
|
25 2S 0.00000 0.00000 0.07982 0.00000 0.11025
|
|
26 3S 0.00000 0.00000 0.16903 0.00000 0.46057
|
|
27 4S 0.00000 0.00000 -1.27130 0.00000 -1.10159
|
|
28 5S 0.00000 0.00000 0.09666 0.00000 -1.58340
|
|
29 6PX 0.00000 0.00000 0.00947 0.00000 -0.02135
|
|
30 6PY 0.00000 0.00000 0.02415 0.00000 -0.03764
|
|
31 6PZ -0.00151 0.02873 0.00000 -0.02181 0.00000
|
|
32 7PX 0.00000 0.00000 -0.02093 0.00000 0.09027
|
|
33 7PY 0.00000 0.00000 -0.19152 0.00000 0.19840
|
|
34 7PZ 0.01684 -0.08565 0.00000 0.06216 0.00000
|
|
35 8PX 0.00000 0.00000 -0.70979 0.00000 -0.32794
|
|
36 8PY 0.00000 0.00000 0.19819 0.00000 -0.90988
|
|
37 8PZ -0.13897 0.10138 0.00000 0.10148 0.00000
|
|
38 9PX 0.00000 0.00000 0.05520 0.00000 0.02972
|
|
39 9PY 0.00000 0.00000 0.01366 0.00000 -0.41815
|
|
40 9PZ -0.00393 0.21567 0.00000 0.04166 0.00000
|
|
41 10D 0 0.00000 0.00000 0.09356 0.00000 -0.03331
|
|
42 10D+1 -0.01026 -0.49424 0.00000 0.04164 0.00000
|
|
43 10D-1 0.00654 0.10818 0.00000 0.25737 0.00000
|
|
44 10D+2 0.00000 0.00000 0.20765 0.00000 -0.06552
|
|
45 10D-2 0.00000 0.00000 0.26129 0.00000 0.13607
|
|
46 11D 0 0.00000 0.00000 0.00969 0.00000 0.20274
|
|
47 11D+1 -0.09417 0.32764 0.00000 -0.00280 0.00000
|
|
48 11D-1 -0.04731 -0.16795 0.00000 0.03178 0.00000
|
|
49 11D+2 0.00000 0.00000 -0.39091 0.00000 0.42154
|
|
50 11D-2 0.00000 0.00000 -0.10085 0.00000 -0.20637
|
|
51 3 H 1S 0.00000 0.00000 0.11778 0.00000 -0.05075
|
|
52 2S 0.00000 0.00000 1.07707 0.00000 0.52866
|
|
53 3S 0.00000 0.00000 0.07098 0.00000 0.07090
|
|
54 4PX 0.00000 0.00000 -0.15609 0.00000 0.07712
|
|
55 4PY 0.00000 0.00000 -0.95302 0.00000 0.07349
|
|
56 4PZ 0.09928 1.15911 0.00000 -0.04037 0.00000
|
|
57 5PX 0.00000 0.00000 -0.35546 0.00000 -0.31177
|
|
58 5PY 0.00000 0.00000 0.62757 0.00000 0.27706
|
|
59 5PZ 0.06579 -0.82455 0.00000 -0.01191 0.00000
|
|
60 4 H 1S 0.00000 0.00000 -0.22641 0.00000 -0.89132
|
|
61 2S 0.00000 0.00000 -1.58961 0.00000 -7.02903
|
|
62 3S 0.00000 0.00000 -0.74852 0.00000 -0.53632
|
|
63 4PX 0.00000 0.00000 -0.17697 0.00000 0.06854
|
|
64 4PY 0.00000 0.00000 -0.39291 0.00000 0.14711
|
|
65 4PZ 0.66532 -0.08404 0.00000 0.61367 0.00000
|
|
66 5PX 0.00000 0.00000 -0.33893 0.00000 -2.43475
|
|
67 5PY 0.00000 0.00000 0.41023 0.00000 0.41756
|
|
68 5PZ -0.52929 0.07980 0.00000 -0.36265 0.00000
|
|
69 5 H 1S -0.02672 0.02507 -0.10831 0.43815 -0.72600
|
|
70 2S 0.02956 1.45542 -1.99724 4.75022 -4.16331
|
|
71 3S 0.02612 0.12620 0.08367 -0.16922 -0.51411
|
|
72 4PX 0.57346 -0.02958 -0.12234 -0.07252 0.22755
|
|
73 4PY 0.05135 -0.03685 0.20403 -0.61139 -0.23916
|
|
74 4PZ -0.33689 0.03289 0.02798 0.39173 0.03660
|
|
75 5PX -0.54910 -0.15237 0.50915 -0.62550 0.59670
|
|
76 5PY -0.01531 -0.20709 0.46103 -0.12038 0.55952
|
|
77 5PZ 0.27909 -0.49533 0.48270 -1.47114 1.15954
|
|
78 6 H 1S 0.02672 -0.02507 -0.10831 -0.43815 -0.72600
|
|
79 2S -0.02956 -1.45542 -1.99724 -4.75022 -4.16331
|
|
80 3S -0.02612 -0.12620 0.08367 0.16922 -0.51411
|
|
81 4PX -0.57346 0.02958 -0.12234 0.07252 0.22755
|
|
82 4PY -0.05135 0.03685 0.20403 0.61139 -0.23916
|
|
83 4PZ -0.33689 0.03289 -0.02798 0.39173 -0.03660
|
|
84 5PX 0.54910 0.15237 0.50915 0.62550 0.59670
|
|
85 5PY 0.01531 0.20709 0.46103 0.12038 0.55952
|
|
86 5PZ 0.27909 -0.49533 -0.48270 -1.47114 -1.15954
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.10466 2.20351 2.21183 2.22154 2.39100
|
|
1 1 C 1S -0.05615 -0.08817 0.00000 0.13214 0.04235
|
|
2 2S -0.59614 -0.75363 0.00000 1.04740 0.34697
|
|
3 3S 3.95507 4.19939 0.00000 -5.41243 -0.32127
|
|
4 4S 1.95523 1.57087 0.00000 -2.42663 -0.05831
|
|
5 5PX -0.01122 -0.54458 0.00000 -0.32416 0.21167
|
|
6 5PY -0.10497 0.14359 0.00000 -0.32564 -0.00035
|
|
7 5PZ 0.00000 0.00000 0.67788 0.00000 0.00000
|
|
8 6PX 3.56636 5.78266 0.00000 2.60608 -0.20555
|
|
9 6PY 1.32310 -2.96961 0.00000 5.93243 4.18201
|
|
10 6PZ 0.00000 0.00000 -6.22947 0.00000 0.00000
|
|
11 7PX 0.18874 0.55627 0.00000 0.26510 -0.11593
|
|
12 7PY -0.19117 -0.50928 0.00000 0.73252 0.18997
|
|
13 7PZ 0.00000 0.00000 -0.82135 0.00000 0.00000
|
|
14 8D 0 0.00085 0.15632 0.00000 0.74976 -0.12722
|
|
15 8D+1 0.00000 0.00000 -0.56461 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.55882 0.00000 0.00000
|
|
17 8D+2 0.31117 -0.70028 0.00000 0.69281 -0.05355
|
|
18 8D-2 -0.25366 0.41499 0.00000 0.27555 -0.02581
|
|
19 9D 0 0.72351 0.54153 0.00000 0.67932 0.56765
|
|
20 9D+1 0.00000 0.00000 -0.66421 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.57171 0.00000 0.00000
|
|
22 9D+2 -0.45640 -1.09715 0.00000 0.74912 1.12751
|
|
23 9D-2 0.39969 0.41843 0.00000 0.10698 0.28998
|
|
24 2 S 1S 0.01985 0.02209 0.00000 -0.04407 -0.05381
|
|
25 2S 0.07737 0.32327 0.00000 -0.51490 -0.25534
|
|
26 3S 0.40474 0.78862 0.00000 -1.39375 -1.17793
|
|
27 4S -0.73187 -3.90501 0.00000 6.44998 4.04864
|
|
28 5S -1.40261 -1.44015 0.00000 2.50356 1.36720
|
|
29 6PX -0.00905 0.03847 0.00000 0.00202 0.13531
|
|
30 6PY -0.02891 0.05075 0.00000 -0.11465 -0.04768
|
|
31 6PZ 0.00000 0.00000 0.00346 0.00000 0.00000
|
|
32 7PX 0.11570 -0.19089 0.00000 -0.02826 -0.66995
|
|
33 7PY 0.17130 -0.16730 0.00000 0.42752 0.19576
|
|
34 7PZ 0.00000 0.00000 -0.00333 0.00000 0.00000
|
|
35 8PX -0.89214 -0.12959 0.00000 0.02039 -0.06997
|
|
36 8PY -0.12373 -3.02045 0.00000 4.76905 3.27788
|
|
37 8PZ 0.00000 0.00000 0.14317 0.00000 0.00000
|
|
38 9PX -0.13469 0.11182 0.00000 0.01869 0.05064
|
|
39 9PY -0.30789 -0.37598 0.00000 0.31402 0.06291
|
|
40 9PZ 0.00000 0.00000 0.07720 0.00000 0.00000
|
|
41 10D 0 -0.13133 0.24553 0.00000 -0.37170 0.24574
|
|
42 10D+1 0.00000 0.00000 0.04003 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 -0.03507 0.00000 0.00000
|
|
44 10D+2 -0.09704 0.15015 0.00000 -0.50365 -0.75292
|
|
45 10D-2 -0.35884 0.05679 0.00000 0.06952 0.17152
|
|
46 11D 0 0.28709 0.37864 0.00000 -0.61024 -0.51887
|
|
47 11D+1 0.00000 0.00000 0.02907 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.07400 0.00000 0.00000
|
|
49 11D+2 -0.03264 0.80744 0.00000 -1.24334 -0.69332
|
|
50 11D-2 -0.03156 -0.37027 0.00000 0.13225 0.04576
|
|
51 3 H 1S 0.15067 0.15172 0.00000 -0.04874 0.44159
|
|
52 2S 1.04022 -0.13204 0.00000 0.09507 0.46734
|
|
53 3S -0.04258 -0.26375 0.00000 -0.07091 -0.35946
|
|
54 4PX 0.17942 -0.27786 0.00000 -0.06679 -1.15070
|
|
55 4PY 0.50664 0.16516 0.00000 -0.38133 0.08451
|
|
56 4PZ 0.00000 0.00000 -0.02372 0.00000 0.00000
|
|
57 5PX -0.34882 0.09456 0.00000 0.02574 0.09653
|
|
58 5PY -0.23885 0.24506 0.00000 0.03369 0.02437
|
|
59 5PZ 0.00000 0.00000 -0.09441 0.00000 0.00000
|
|
60 4 H 1S 0.27958 1.03968 0.00000 0.33890 -0.03533
|
|
61 2S 3.87548 7.46248 0.00000 3.34957 -1.74116
|
|
62 3S -0.23554 0.50118 0.00000 0.34070 -0.29664
|
|
63 4PX -0.19645 -0.52725 0.00000 -0.08182 0.07086
|
|
64 4PY -0.60497 0.23884 0.00000 0.08294 -0.44352
|
|
65 4PZ 0.00000 0.00000 -0.01064 0.00000 0.00000
|
|
66 5PX 1.14204 2.53536 0.00000 1.09109 -0.46975
|
|
67 5PY -0.07687 -0.60368 0.00000 -0.80922 0.40093
|
|
68 5PZ 0.00000 0.00000 0.21425 0.00000 0.00000
|
|
69 5 H 1S -0.50196 -0.53273 0.91283 -0.27498 -0.12048
|
|
70 2S -3.87371 -3.86233 6.99263 -2.05919 -1.46677
|
|
71 3S -0.02143 -0.19522 0.68183 -0.08428 0.12466
|
|
72 4PX -0.52496 -0.07861 0.21348 -0.15767 0.02003
|
|
73 4PY 0.17684 -0.11330 0.27385 -0.06771 -0.44191
|
|
74 4PZ 0.15925 -0.06544 0.36294 -0.28868 0.27528
|
|
75 5PX 0.89871 0.54161 -1.18556 0.34061 0.08666
|
|
76 5PY 0.10877 0.74316 -1.02574 0.02950 0.19580
|
|
77 5PZ 0.93572 1.05893 -2.01592 0.81662 0.27575
|
|
78 6 H 1S -0.50196 -0.53273 -0.91283 -0.27498 -0.12048
|
|
79 2S -3.87371 -3.86233 -6.99263 -2.05919 -1.46677
|
|
80 3S -0.02143 -0.19522 -0.68183 -0.08428 0.12466
|
|
81 4PX -0.52496 -0.07861 -0.21348 -0.15767 0.02003
|
|
82 4PY 0.17684 -0.11330 -0.27385 -0.06771 -0.44191
|
|
83 4PZ -0.15925 0.06544 0.36294 0.28868 -0.27528
|
|
84 5PX 0.89871 0.54161 1.18556 0.34061 0.08666
|
|
85 5PY 0.10877 0.74316 1.02574 0.02950 0.19580
|
|
86 5PZ -0.93572 -1.05893 -2.01592 -0.81662 -0.27575
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 2.43676 2.50768 2.54256 2.82735 2.91682
|
|
1 1 C 1S 0.05983 0.00000 0.02893 -0.05184 0.00000
|
|
2 2S 0.59912 0.00000 0.28216 1.21660 0.00000
|
|
3 3S -0.97680 0.00000 -1.47697 2.73368 0.00000
|
|
4 4S 0.34715 0.00000 -0.14063 2.83856 0.00000
|
|
5 5PX -0.22273 0.00000 0.06789 -0.16533 0.00000
|
|
6 5PY -0.16602 0.00000 0.00656 0.56471 0.00000
|
|
7 5PZ 0.00000 -0.13675 0.00000 0.00000 1.21510
|
|
8 6PX 0.02570 0.00000 1.46296 -0.32535 0.00000
|
|
9 6PY 6.89942 0.00000 1.32964 1.77699 0.00000
|
|
10 6PZ 0.00000 -1.92713 0.00000 0.00000 3.23270
|
|
11 7PX 0.14421 0.00000 -0.02733 -0.03192 0.00000
|
|
12 7PY 0.43826 0.00000 0.04197 -0.17105 0.00000
|
|
13 7PZ 0.00000 0.04183 0.00000 0.00000 0.74550
|
|
14 8D 0 -0.09976 0.00000 -0.68353 0.31414 0.00000
|
|
15 8D+1 0.00000 0.81180 0.00000 0.00000 1.32355
|
|
16 8D-1 0.00000 -0.70047 0.00000 0.00000 1.00292
|
|
17 8D+2 -0.44181 0.00000 0.21733 0.74228 0.00000
|
|
18 8D-2 -0.19379 0.00000 0.75310 -0.02280 0.00000
|
|
19 9D 0 1.27471 0.00000 0.18034 0.02046 0.00000
|
|
20 9D+1 0.00000 -0.21698 0.00000 0.00000 -0.28583
|
|
21 9D-1 0.00000 -0.42900 0.00000 0.00000 -0.19045
|
|
22 9D+2 2.03060 0.00000 0.32331 -0.00688 0.00000
|
|
23 9D-2 -0.03725 0.00000 0.42866 0.00239 0.00000
|
|
24 2 S 1S -0.03728 0.00000 -0.01134 0.00200 0.00000
|
|
25 2S -0.48477 0.00000 -0.15087 -0.04621 0.00000
|
|
26 3S -1.23816 0.00000 -0.38014 -0.03394 0.00000
|
|
27 4S 6.27529 0.00000 1.63616 0.52343 0.00000
|
|
28 5S 1.72557 0.00000 0.64047 -1.12453 0.00000
|
|
29 6PX -0.10461 0.00000 -0.05485 -0.00200 0.00000
|
|
30 6PY 0.00834 0.00000 0.02220 -0.04215 0.00000
|
|
31 6PZ 0.00000 0.00948 0.00000 0.00000 -0.00565
|
|
32 7PX 0.52960 0.00000 0.21515 0.00873 0.00000
|
|
33 7PY -0.09951 0.00000 -0.15332 0.20406 0.00000
|
|
34 7PZ 0.00000 -0.00620 0.00000 0.00000 0.02901
|
|
35 8PX -0.97769 0.00000 0.42193 -0.10268 0.00000
|
|
36 8PY 6.05446 0.00000 1.53753 0.40774 0.00000
|
|
37 8PZ 0.00000 -0.23994 0.00000 0.00000 -0.47296
|
|
38 9PX -0.08669 0.00000 0.10300 0.05577 0.00000
|
|
39 9PY 0.42687 0.00000 0.12109 -0.37071 0.00000
|
|
40 9PZ 0.00000 -0.00763 0.00000 0.00000 -0.16875
|
|
41 10D 0 -0.34196 0.00000 -0.10359 -0.08157 0.00000
|
|
42 10D+1 0.00000 -0.04090 0.00000 0.00000 -0.06806
|
|
43 10D-1 0.00000 -0.13294 0.00000 0.00000 0.02739
|
|
44 10D+2 0.34195 0.00000 0.22614 -0.15326 0.00000
|
|
45 10D-2 -0.19673 0.00000 0.12580 -0.00423 0.00000
|
|
46 11D 0 -0.75292 0.00000 -0.15690 -0.04246 0.00000
|
|
47 11D+1 0.00000 -0.08353 0.00000 0.00000 0.09771
|
|
48 11D-1 0.00000 -0.11747 0.00000 0.00000 -0.31096
|
|
49 11D+2 -1.87745 0.00000 -0.54672 -0.07963 0.00000
|
|
50 11D-2 0.31223 0.00000 0.39837 0.09743 0.00000
|
|
51 3 H 1S -0.47814 0.00000 -0.23627 -0.00976 0.00000
|
|
52 2S 1.94305 0.00000 0.03858 0.27714 0.00000
|
|
53 3S 0.12809 0.00000 -0.06513 -0.11124 0.00000
|
|
54 4PX 0.81380 0.00000 0.36182 -0.00175 0.00000
|
|
55 4PY -0.21621 0.00000 -0.29378 -0.01468 0.00000
|
|
56 4PZ 0.00000 0.09410 0.00000 0.00000 0.00911
|
|
57 5PX -1.01708 0.00000 -0.15216 -0.15110 0.00000
|
|
58 5PY -0.00393 0.00000 -0.07808 -0.04636 0.00000
|
|
59 5PZ 0.00000 -0.05014 0.00000 0.00000 0.01424
|
|
60 4 H 1S -0.10112 0.00000 0.06385 -0.97780 0.00000
|
|
61 2S -2.46396 0.00000 2.54368 -1.59957 0.00000
|
|
62 3S 0.00677 0.00000 -0.05829 -0.15061 0.00000
|
|
63 4PX -0.36797 0.00000 0.16000 -1.06797 0.00000
|
|
64 4PY -0.71936 0.00000 0.53927 0.30701 0.00000
|
|
65 4PZ 0.00000 0.95062 0.00000 0.00000 0.08851
|
|
66 5PX -0.40422 0.00000 0.98724 -0.16220 0.00000
|
|
67 5PY 0.36116 0.00000 -0.35581 -0.20517 0.00000
|
|
68 5PZ 0.00000 -0.21390 0.00000 0.00000 -0.68129
|
|
69 5 H 1S -0.01822 0.18544 0.06479 -0.72314 -1.55367
|
|
70 2S -3.04608 2.63018 -1.68542 -1.50666 -1.91834
|
|
71 3S -0.30064 -0.14583 0.01846 -0.14741 -0.40924
|
|
72 4PX 0.23961 -0.56125 -0.58016 0.40857 0.47052
|
|
73 4PY -0.58465 0.45152 -0.39956 0.35371 0.43744
|
|
74 4PZ -0.02070 0.03200 0.50413 0.74556 0.99831
|
|
75 5PX 0.24098 -0.28112 0.30752 0.13589 0.40270
|
|
76 5PY 0.68397 -0.38906 0.34101 -0.18306 0.33015
|
|
77 5PZ 0.52930 -0.74477 0.35983 0.14528 0.04442
|
|
78 6 H 1S -0.01822 -0.18544 0.06479 -0.72314 1.55367
|
|
79 2S -3.04608 -2.63018 -1.68542 -1.50666 1.91834
|
|
80 3S -0.30064 0.14583 0.01846 -0.14741 0.40924
|
|
81 4PX 0.23961 0.56125 -0.58016 0.40857 -0.47052
|
|
82 4PY -0.58465 -0.45152 -0.39956 0.35371 -0.43744
|
|
83 4PZ 0.02070 0.03200 -0.50413 -0.74556 0.99831
|
|
84 5PX 0.24098 0.28112 0.30752 0.13589 -0.40270
|
|
85 5PY 0.68397 0.38906 0.34101 -0.18306 -0.33015
|
|
86 5PZ -0.52930 -0.74477 -0.35983 -0.14528 0.04442
|
|
86
|
|
V
|
|
Eigenvalues -- 2.94175
|
|
1 1 C 1S 0.01015
|
|
2 2S 0.24342
|
|
3 3S -0.43014
|
|
4 4S 0.30386
|
|
5 5PX 1.17859
|
|
6 5PY 0.11478
|
|
7 5PZ 0.00000
|
|
8 6PX 3.13673
|
|
9 6PY 1.13825
|
|
10 6PZ 0.00000
|
|
11 7PX 0.80226
|
|
12 7PY 0.04257
|
|
13 7PZ 0.00000
|
|
14 8D 0 1.26917
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 -0.74446
|
|
18 8D-2 0.84752
|
|
19 9D 0 -0.21418
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.39626
|
|
23 9D-2 -0.10391
|
|
24 2 S 1S -0.00642
|
|
25 2S -0.10356
|
|
26 3S -0.24032
|
|
27 4S 1.44434
|
|
28 5S 0.48832
|
|
29 6PX -0.01994
|
|
30 6PY 0.00359
|
|
31 6PZ 0.00000
|
|
32 7PX 0.09077
|
|
33 7PY -0.03482
|
|
34 7PZ 0.00000
|
|
35 8PX 0.01072
|
|
36 8PY 0.94490
|
|
37 8PZ 0.00000
|
|
38 9PX -0.01983
|
|
39 9PY 0.02587
|
|
40 9PZ 0.00000
|
|
41 10D 0 -0.14247
|
|
42 10D+1 0.00000
|
|
43 10D-1 0.00000
|
|
44 10D+2 0.11568
|
|
45 10D-2 -0.06961
|
|
46 11D 0 -0.03727
|
|
47 11D+1 0.00000
|
|
48 11D-1 0.00000
|
|
49 11D+2 -0.24146
|
|
50 11D-2 0.01505
|
|
51 3 H 1S -0.07764
|
|
52 2S -0.63413
|
|
53 3S -0.17778
|
|
54 4PX 0.22475
|
|
55 4PY -0.09778
|
|
56 4PZ 0.00000
|
|
57 5PX 0.10284
|
|
58 5PY -0.30613
|
|
59 5PZ 0.00000
|
|
60 4 H 1S 1.68819
|
|
61 2S 2.04159
|
|
62 3S 0.57003
|
|
63 4PX 1.22106
|
|
64 4PY -0.37670
|
|
65 4PZ 0.00000
|
|
66 5PX 0.37580
|
|
67 5PY -0.39129
|
|
68 5PZ 0.00000
|
|
69 5 H 1S -0.93878
|
|
70 2S -1.55451
|
|
71 3S -0.31125
|
|
72 4PX 0.40233
|
|
73 4PY 0.27614
|
|
74 4PZ 0.60794
|
|
75 5PX -0.44157
|
|
76 5PY 0.17438
|
|
77 5PZ 0.49842
|
|
78 6 H 1S -0.93878
|
|
79 2S -1.55451
|
|
80 3S -0.31125
|
|
81 4PX 0.40233
|
|
82 4PY 0.27614
|
|
83 4PZ -0.60794
|
|
84 5PX -0.44157
|
|
85 5PY 0.17438
|
|
86 5PZ -0.49842
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03027
|
|
2 2S -0.04974 0.14182
|
|
3 3S -0.06873 0.07825 0.05942
|
|
4 4S -0.01446 0.00826 0.00204 0.00179
|
|
5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183
|
|
6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446
|
|
9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077
|
|
12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00142 -0.00188 -0.00443 0.00065 -0.00700
|
|
18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443
|
|
19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00466 -0.00774 -0.00684 -0.00006 0.00629
|
|
23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969
|
|
24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068
|
|
25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419
|
|
26 3S -0.00252 0.00002 0.00192 0.00714 0.00210
|
|
27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275
|
|
28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821
|
|
29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039
|
|
30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299
|
|
33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509
|
|
36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104
|
|
39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302
|
|
45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239
|
|
46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267
|
|
50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122
|
|
51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620
|
|
52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844
|
|
53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195
|
|
54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138
|
|
55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041
|
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111
|
|
58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704
|
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590
|
|
61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414
|
|
62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661
|
|
63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845
|
|
64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832
|
|
67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738
|
|
70 2S -0.00562 0.02619 0.00930 0.00019 0.05724
|
|
71 3S -0.00007 0.00162 0.00066 0.00005 0.00093
|
|
72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287
|
|
73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213
|
|
74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576
|
|
75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849
|
|
76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200
|
|
77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788
|
|
78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738
|
|
79 2S -0.00562 0.02619 0.00930 0.00019 0.05724
|
|
80 3S -0.00007 0.00162 0.00066 0.00005 0.00093
|
|
81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287
|
|
82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213
|
|
83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576
|
|
84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849
|
|
85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200
|
|
86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788
|
|
6 7 8 9 10
|
|
6 5PY 0.15375
|
|
7 5PZ 0.00000 0.19280
|
|
8 6PX -0.00006 0.00000 0.02285
|
|
9 6PY 0.11703 0.00000 -0.00392 0.10808
|
|
10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023
|
|
11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000
|
|
12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000
|
|
13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166
|
|
14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000
|
|
15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299
|
|
16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136
|
|
17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000
|
|
18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000
|
|
19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000
|
|
20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211
|
|
21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421
|
|
22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000
|
|
23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000
|
|
24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000
|
|
25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000
|
|
26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000
|
|
27 4S 0.00146 0.00000 0.00212 0.03577 0.00000
|
|
28 5S 0.00747 0.00000 0.00737 0.01332 0.00000
|
|
29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000
|
|
30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000
|
|
31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680
|
|
32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000
|
|
33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000
|
|
34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476
|
|
35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000
|
|
36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000
|
|
37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692
|
|
38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000
|
|
39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000
|
|
40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049
|
|
41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
43 10D-1 0.00000 0.01116 0.00000 0.00000 0.00374
|
|
44 10D+2 0.02260 0.00000 0.00033 0.02132 0.00000
|
|
45 10D-2 -0.00330 0.00000 0.00398 -0.00329 0.00000
|
|
46 11D 0 0.00066 0.00000 -0.00032 0.00097 0.00000
|
|
47 11D+1 0.00000 0.00296 0.00000 0.00000 0.00106
|
|
48 11D-1 0.00000 -0.00368 0.00000 0.00000 -0.00114
|
|
49 11D+2 -0.00555 0.00000 0.00140 -0.00712 0.00000
|
|
50 11D-2 -0.00177 0.00000 0.00061 -0.00208 0.00000
|
|
51 3 H 1S 0.01648 0.00000 0.00682 0.01321 0.00000
|
|
52 2S 0.04045 0.00000 -0.01191 0.03826 0.00000
|
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65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021
|
|
67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104
|
|
70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060
|
|
71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009
|
|
72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002
|
|
73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005
|
|
74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007
|
|
75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001
|
|
76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021
|
|
77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008
|
|
78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104
|
|
79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060
|
|
80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009
|
|
81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002
|
|
82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005
|
|
83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007
|
|
84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001
|
|
85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021
|
|
86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008
|
|
56 57 58 59 60
|
|
56 4PZ 0.00035
|
|
57 5PX 0.00000 0.00228
|
|
58 5PY 0.00000 -0.00083 0.00042
|
|
59 5PZ 0.00038 0.00000 0.00000 0.00044
|
|
60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134
|
|
61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762
|
|
62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749
|
|
63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314
|
|
64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399
|
|
65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000
|
|
66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075
|
|
67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279
|
|
68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000
|
|
69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652
|
|
70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435
|
|
71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015
|
|
72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531
|
|
73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091
|
|
74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017
|
|
75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541
|
|
76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097
|
|
77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390
|
|
78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652
|
|
79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435
|
|
80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015
|
|
81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531
|
|
82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091
|
|
83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017
|
|
84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541
|
|
85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097
|
|
86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390
|
|
61 62 63 64 65
|
|
61 2S 0.08645
|
|
62 3S 0.00568 0.00159
|
|
63 4PX 0.00705 0.00064 0.00111
|
|
64 4PY -0.00268 -0.00047 -0.00027 0.00018
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000
|
|
67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446
|
|
70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327
|
|
71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040
|
|
72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018
|
|
73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013
|
|
74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016
|
|
75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021
|
|
76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006
|
|
77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054
|
|
78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446
|
|
79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327
|
|
80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040
|
|
81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018
|
|
82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013
|
|
83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016
|
|
84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021
|
|
85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006
|
|
86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054
|
|
66 67 68 69 70
|
|
66 5PX 0.00296
|
|
67 5PY -0.00064 0.00071
|
|
68 5PZ 0.00000 0.00000 0.00005
|
|
69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262
|
|
70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325
|
|
71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989
|
|
72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314
|
|
73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338
|
|
74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608
|
|
75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806
|
|
76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375
|
|
77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503
|
|
78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014
|
|
79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363
|
|
80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755
|
|
81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297
|
|
82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129
|
|
83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088
|
|
84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097
|
|
85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094
|
|
86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756
|
|
71 72 73 74 75
|
|
71 3S 0.00129
|
|
72 4PX -0.00041 0.00038
|
|
73 4PY -0.00034 0.00016 0.00021
|
|
74 4PZ -0.00045 0.00037 0.00028 0.00086
|
|
75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088
|
|
76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023
|
|
77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129
|
|
78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020
|
|
79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097
|
|
80 3S -0.00094 0.00034 0.00024 0.00019 0.00041
|
|
81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020
|
|
82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007
|
|
83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031
|
|
84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028
|
|
85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009
|
|
86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020
|
|
76 77 78 79 80
|
|
76 5PY 0.00056
|
|
77 5PZ 0.00058 0.00244
|
|
78 6 H 1S -0.00051 0.00691 0.19262
|
|
79 2S 0.00094 0.00756 0.12169 0.09325
|
|
80 3S 0.00016 0.00125 0.01156 0.00989 0.00129
|
|
81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041
|
|
82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034
|
|
83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045
|
|
84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074
|
|
85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048
|
|
86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162
|
|
81 82 83 84 85
|
|
81 4PX 0.00038
|
|
82 4PY 0.00016 0.00021
|
|
83 4PZ -0.00037 -0.00028 0.00086
|
|
84 5PX 0.00020 0.00037 -0.00065 0.00088
|
|
85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056
|
|
86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058
|
|
86
|
|
86 5PZ 0.00244
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03027
|
|
2 2S -0.04974 0.14182
|
|
3 3S -0.06873 0.07825 0.05942
|
|
4 4S -0.01446 0.00826 0.00204 0.00179
|
|
5 5PX -0.00025 0.00112 -0.00356 -0.00620 0.19183
|
|
6 5PY -0.00359 0.01048 -0.04066 0.00960 0.00125
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.00112 0.00302 0.00071 -0.00199 0.06446
|
|
9 6PY 0.02426 -0.03978 -0.05963 0.00568 -0.00490
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.00169 0.00332 0.00317 -0.00007 0.00077
|
|
12 7PY 0.00721 -0.01196 -0.01035 -0.00013 0.00389
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00078 -0.00092 -0.00291 -0.00002 0.00938
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00142 -0.00188 -0.00443 0.00065 -0.00700
|
|
18 8D-2 -0.00010 0.00031 -0.00014 -0.00009 0.00443
|
|
19 9D 0 0.00470 -0.00858 -0.00720 0.00034 -0.00893
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00466 -0.00774 -0.00684 -0.00006 0.00629
|
|
23 9D-2 -0.00010 0.00007 0.00059 0.00011 -0.00969
|
|
24 2 S 1S -0.00050 0.00045 0.00032 0.00204 0.00068
|
|
25 2S 0.00162 -0.00207 -0.00030 -0.00854 -0.00419
|
|
26 3S -0.00252 0.00002 0.00192 0.00714 0.00210
|
|
27 4S 0.01422 -0.02277 -0.02549 0.00826 0.03275
|
|
28 5S 0.01309 -0.01756 -0.01389 -0.00113 0.02821
|
|
29 6PX 0.00006 0.00037 -0.00045 -0.00007 0.00039
|
|
30 6PY 0.01196 -0.02270 -0.03570 0.00364 -0.00145
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 -0.00110 0.00217 0.00032 -0.00299
|
|
33 7PY -0.02501 0.04769 0.07711 -0.00924 0.00319
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX -0.00878 0.01402 0.01746 -0.00124 0.00509
|
|
36 8PY 0.00301 0.00284 0.02642 -0.00608 0.00206
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX -0.00269 0.00459 0.00520 -0.00029 -0.00104
|
|
39 9PY 0.00419 -0.00619 -0.00348 -0.00063 0.00511
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00263 -0.00514 -0.00594 0.00013 0.00180
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00614 -0.01212 -0.01387 0.00117 -0.00302
|
|
45 10D-2 -0.00046 0.00089 0.00133 -0.00067 0.01239
|
|
46 11D 0 -0.00060 0.00007 -0.00032 0.00019 -0.00018
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 -0.00491 0.00619 0.00549 -0.00018 0.00267
|
|
50 11D-2 -0.00046 0.00134 0.00135 -0.00011 0.00122
|
|
51 3 H 1S 0.00327 -0.00863 -0.01053 0.00487 -0.01620
|
|
52 2S 0.01562 -0.02597 -0.02580 0.00281 -0.04844
|
|
53 3S 0.00388 -0.00704 -0.00630 0.00020 -0.00195
|
|
54 4PX 0.00013 0.00011 0.00021 -0.00054 0.00138
|
|
55 4PY -0.00036 0.00051 0.00139 -0.00017 -0.00041
|
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX -0.00531 0.00862 0.00833 -0.00047 0.01111
|
|
58 5PY 0.00191 -0.00375 -0.00244 0.00000 -0.00704
|
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S -0.03526 0.07207 0.03231 0.01202 -0.16590
|
|
61 2S -0.00513 0.02494 0.01350 0.00531 -0.11414
|
|
62 3S -0.00366 0.00823 0.00813 0.00001 -0.00661
|
|
63 4PX -0.00505 0.00973 0.00467 0.00106 -0.00845
|
|
64 4PY 0.00110 -0.00205 -0.00209 -0.00010 0.00419
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX -0.00146 0.00731 0.00415 0.00097 -0.01832
|
|
67 5PY -0.00204 0.00175 0.00312 -0.00037 0.00165
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738
|
|
70 2S -0.00562 0.02619 0.00930 0.00019 0.05724
|
|
71 3S -0.00007 0.00162 0.00066 0.00005 0.00093
|
|
72 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287
|
|
73 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213
|
|
74 4PZ 0.00414 -0.00809 -0.00318 -0.00054 -0.00576
|
|
75 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849
|
|
76 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200
|
|
77 5PZ 0.00080 -0.00516 -0.00204 -0.00014 -0.00788
|
|
78 6 H 1S -0.03620 0.07522 0.02558 0.00488 0.07738
|
|
79 2S -0.00562 0.02619 0.00930 0.00019 0.05724
|
|
80 3S -0.00007 0.00162 0.00066 0.00005 0.00093
|
|
81 4PX 0.00231 -0.00448 -0.00197 -0.00049 0.00287
|
|
82 4PY 0.00157 -0.00300 -0.00234 0.00003 -0.00213
|
|
83 4PZ -0.00414 0.00809 0.00318 0.00054 0.00576
|
|
84 5PX 0.00143 -0.00475 -0.00282 0.00009 -0.00849
|
|
85 5PY -0.00165 0.00078 0.00224 -0.00010 -0.00200
|
|
86 5PZ -0.00080 0.00516 0.00204 0.00014 0.00788
|
|
6 7 8 9 10
|
|
6 5PY 0.15375
|
|
7 5PZ 0.00000 0.19280
|
|
8 6PX -0.00006 0.00000 0.02285
|
|
9 6PY 0.11703 0.00000 -0.00392 0.10808
|
|
10 6PZ 0.00000 0.06103 0.00000 0.00000 0.02023
|
|
11 7PX -0.00393 0.00000 0.00062 -0.00448 0.00000
|
|
12 7PY 0.01071 0.00000 0.00103 0.01245 0.00000
|
|
13 7PZ 0.00000 -0.00487 0.00000 0.00000 -0.00166
|
|
14 8D 0 0.00740 0.00000 0.00304 0.00573 0.00000
|
|
15 8D+1 0.00000 0.00978 0.00000 0.00000 0.00299
|
|
16 8D-1 0.00000 0.00655 0.00000 0.00000 0.00136
|
|
17 8D+2 0.01196 0.00000 -0.00239 0.00984 0.00000
|
|
18 8D-2 0.00040 0.00000 0.00105 0.00048 0.00000
|
|
19 9D 0 0.00766 0.00000 -0.00316 0.00930 0.00000
|
|
20 9D+1 0.00000 -0.00750 0.00000 0.00000 -0.00211
|
|
21 9D-1 0.00000 -0.01180 0.00000 0.00000 -0.00421
|
|
22 9D+2 0.00652 0.00000 0.00173 0.00815 0.00000
|
|
23 9D-2 -0.00095 0.00000 -0.00363 -0.00048 0.00000
|
|
24 2 S 1S -0.00570 0.00000 -0.00100 0.00129 0.00000
|
|
25 2S 0.01990 0.00000 0.00413 -0.00971 0.00000
|
|
26 3S -0.03668 0.00000 -0.00287 -0.00762 0.00000
|
|
27 4S 0.00146 0.00000 0.00212 0.03577 0.00000
|
|
28 5S 0.00747 0.00000 0.00737 0.01332 0.00000
|
|
29 6PX -0.00023 0.00000 -0.00711 0.00467 0.00000
|
|
30 6PY 0.06807 0.00000 -0.00241 0.06364 0.00000
|
|
31 6PZ 0.00000 0.00296 0.00000 0.00000 -0.00680
|
|
32 7PX 0.00038 0.00000 0.01397 -0.01144 0.00000
|
|
33 7PY -0.15340 0.00000 0.00484 -0.14384 0.00000
|
|
34 7PZ 0.00000 -0.00861 0.00000 0.00000 0.01476
|
|
35 8PX -0.02227 0.00000 0.01217 -0.03197 0.00000
|
|
36 8PY -0.07619 0.00000 0.00297 -0.06547 0.00000
|
|
37 8PZ 0.00000 -0.02736 0.00000 0.00000 0.00692
|
|
38 9PX -0.00783 0.00000 -0.00016 -0.00796 0.00000
|
|
39 9PY -0.00016 0.00000 0.00224 0.00112 0.00000
|
|
40 9PZ 0.00000 -0.00794 0.00000 0.00000 -0.00049
|
|
41 10D 0 0.00913 0.00000 -0.00057 0.00961 0.00000
|
|
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|
55 4PY 0.00207 0.00004 -0.00004 -0.00018 0.00013
|
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX -0.00186 -0.00783 -0.00118 -0.00005 0.00029
|
|
58 5PY -0.00112 0.00247 0.00026 0.00017 -0.00006
|
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S 0.02277 0.04278 0.00070 -0.00170 -0.00009
|
|
61 2S 0.04580 0.04375 0.00322 -0.00304 0.00080
|
|
62 3S 0.00206 -0.00146 -0.00069 -0.00026 0.00036
|
|
63 4PX 0.00072 0.00127 -0.00023 -0.00007 -0.00001
|
|
64 4PY -0.00022 0.00002 0.00020 0.00006 -0.00008
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX 0.01022 0.00777 0.00057 -0.00067 0.00021
|
|
67 5PY -0.00759 -0.00543 -0.00094 0.00046 0.00005
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104
|
|
70 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060
|
|
71 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009
|
|
72 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002
|
|
73 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005
|
|
74 4PZ 0.00043 0.00180 0.00024 -0.00004 0.00007
|
|
75 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001
|
|
76 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021
|
|
77 5PZ 0.00330 0.00340 0.00040 -0.00024 0.00008
|
|
78 6 H 1S -0.00867 -0.02115 -0.00216 0.00088 -0.00104
|
|
79 2S -0.02308 -0.02257 -0.00238 0.00180 -0.00060
|
|
80 3S -0.00502 -0.00221 -0.00038 0.00038 -0.00009
|
|
81 4PX -0.00048 -0.00054 0.00007 0.00004 0.00002
|
|
82 4PY 0.00107 0.00190 0.00032 -0.00005 -0.00005
|
|
83 4PZ -0.00043 -0.00180 -0.00024 0.00004 -0.00007
|
|
84 5PX 0.00334 0.00424 0.00054 -0.00022 0.00001
|
|
85 5PY 0.00441 0.00042 -0.00004 -0.00044 0.00021
|
|
86 5PZ -0.00330 -0.00340 -0.00040 0.00024 -0.00008
|
|
56 57 58 59 60
|
|
56 4PZ 0.00035
|
|
57 5PX 0.00000 0.00228
|
|
58 5PY 0.00000 -0.00083 0.00042
|
|
59 5PZ 0.00038 0.00000 0.00000 0.00044
|
|
60 4 H 1S 0.00000 -0.00827 0.00458 0.00000 0.19134
|
|
61 2S 0.00000 -0.00614 0.00349 0.00000 0.11762
|
|
62 3S 0.00000 0.00102 -0.00013 0.00000 0.00749
|
|
63 4PX 0.00000 -0.00014 0.00009 0.00000 0.01314
|
|
64 4PY 0.00000 -0.00012 -0.00006 0.00000 -0.00399
|
|
65 4PZ -0.00003 0.00000 0.00000 -0.00010 0.00000
|
|
66 5PX 0.00000 -0.00078 0.00046 0.00000 0.02075
|
|
67 5PY 0.00000 0.00080 -0.00015 0.00000 -0.00279
|
|
68 5PZ 0.00011 0.00000 0.00000 0.00014 0.00000
|
|
69 5 H 1S -0.00123 0.00511 -0.00419 -0.00291 -0.01652
|
|
70 2S -0.00248 0.00380 -0.00245 -0.00382 -0.03435
|
|
71 3S -0.00035 0.00008 -0.00002 -0.00052 -0.00015
|
|
72 4PX 0.00001 0.00005 -0.00001 0.00008 -0.00531
|
|
73 4PY 0.00003 -0.00050 0.00018 0.00008 0.00091
|
|
74 4PZ 0.00001 -0.00050 0.00038 0.00006 -0.00017
|
|
75 5PX 0.00017 -0.00088 0.00043 0.00026 0.00541
|
|
76 5PY 0.00024 0.00043 -0.00008 0.00028 0.00097
|
|
77 5PZ 0.00040 -0.00060 0.00038 0.00062 0.00390
|
|
78 6 H 1S 0.00123 0.00511 -0.00419 0.00291 -0.01652
|
|
79 2S 0.00248 0.00380 -0.00245 0.00382 -0.03435
|
|
80 3S 0.00035 0.00008 -0.00002 0.00052 -0.00015
|
|
81 4PX -0.00001 0.00005 -0.00001 -0.00008 -0.00531
|
|
82 4PY -0.00003 -0.00050 0.00018 -0.00008 0.00091
|
|
83 4PZ 0.00001 0.00050 -0.00038 0.00006 0.00017
|
|
84 5PX -0.00017 -0.00088 0.00043 -0.00026 0.00541
|
|
85 5PY -0.00024 0.00043 -0.00008 -0.00028 0.00097
|
|
86 5PZ 0.00040 0.00060 -0.00038 0.00062 -0.00390
|
|
61 62 63 64 65
|
|
61 2S 0.08645
|
|
62 3S 0.00568 0.00159
|
|
63 4PX 0.00705 0.00064 0.00111
|
|
64 4PY -0.00268 -0.00047 -0.00027 0.00018
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
66 5PX 0.01560 0.00122 0.00136 -0.00049 0.00000
|
|
67 5PY -0.00322 0.00040 -0.00011 -0.00012 0.00000
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
69 5 H 1S -0.02973 -0.00180 0.00273 0.00149 0.00446
|
|
70 2S -0.03320 -0.00174 -0.00052 0.00112 0.00327
|
|
71 3S -0.00150 -0.00009 0.00007 0.00001 0.00040
|
|
72 4PX -0.00273 -0.00023 -0.00048 0.00009 -0.00018
|
|
73 4PY 0.00103 -0.00026 -0.00007 0.00004 -0.00013
|
|
74 4PZ 0.00165 0.00001 -0.00038 -0.00008 -0.00016
|
|
75 5PX 0.00495 -0.00002 0.00008 -0.00009 -0.00021
|
|
76 5PY 0.00189 0.00061 0.00004 -0.00017 -0.00006
|
|
77 5PZ 0.00435 0.00017 -0.00004 -0.00014 -0.00054
|
|
78 6 H 1S -0.02973 -0.00180 0.00273 0.00149 -0.00446
|
|
79 2S -0.03320 -0.00174 -0.00052 0.00112 -0.00327
|
|
80 3S -0.00150 -0.00009 0.00007 0.00001 -0.00040
|
|
81 4PX -0.00273 -0.00023 -0.00048 0.00009 0.00018
|
|
82 4PY 0.00103 -0.00026 -0.00007 0.00004 0.00013
|
|
83 4PZ -0.00165 -0.00001 0.00038 0.00008 -0.00016
|
|
84 5PX 0.00495 -0.00002 0.00008 -0.00009 0.00021
|
|
85 5PY 0.00189 0.00061 0.00004 -0.00017 0.00006
|
|
86 5PZ -0.00435 -0.00017 0.00004 0.00014 -0.00054
|
|
66 67 68 69 70
|
|
66 5PX 0.00296
|
|
67 5PY -0.00064 0.00071
|
|
68 5PZ 0.00000 0.00000 0.00005
|
|
69 5 H 1S -0.00319 -0.00057 -0.00164 0.19262
|
|
70 2S -0.00516 0.00102 -0.00168 0.12169 0.09325
|
|
71 3S -0.00032 0.00022 -0.00022 0.01156 0.00989
|
|
72 4PX -0.00054 0.00007 0.00005 -0.00608 -0.00314
|
|
73 4PY 0.00010 -0.00019 0.00005 -0.00481 -0.00338
|
|
74 4PZ 0.00008 0.00004 0.00005 -0.01149 -0.00608
|
|
75 5PX 0.00074 -0.00030 0.00011 -0.01082 -0.00806
|
|
76 5PY 0.00042 0.00009 0.00009 -0.00398 -0.00375
|
|
77 5PZ 0.00065 -0.00016 0.00028 -0.01990 -0.01503
|
|
78 6 H 1S -0.00319 -0.00057 0.00164 -0.02096 -0.04014
|
|
79 2S -0.00516 0.00102 0.00168 -0.04014 -0.04363
|
|
80 3S -0.00032 0.00022 0.00022 -0.00862 -0.00755
|
|
81 4PX -0.00054 0.00007 -0.00005 0.00242 0.00297
|
|
82 4PY 0.00010 -0.00019 -0.00005 0.00138 0.00129
|
|
83 4PZ -0.00008 -0.00004 0.00005 0.00417 0.00088
|
|
84 5PX 0.00074 -0.00030 -0.00011 -0.00020 0.00097
|
|
85 5PY 0.00042 0.00009 -0.00009 -0.00051 0.00094
|
|
86 5PZ -0.00065 0.00016 0.00028 -0.00691 -0.00756
|
|
71 72 73 74 75
|
|
71 3S 0.00129
|
|
72 4PX -0.00041 0.00038
|
|
73 4PY -0.00034 0.00016 0.00021
|
|
74 4PZ -0.00045 0.00037 0.00028 0.00086
|
|
75 5PX -0.00074 0.00020 0.00037 0.00065 0.00088
|
|
76 5PY -0.00048 0.00005 -0.00002 0.00019 0.00023
|
|
77 5PZ -0.00162 0.00057 0.00056 0.00100 0.00129
|
|
78 6 H 1S -0.00862 0.00242 0.00138 -0.00417 -0.00020
|
|
79 2S -0.00755 0.00297 0.00129 -0.00088 0.00097
|
|
80 3S -0.00094 0.00034 0.00024 0.00019 0.00041
|
|
81 4PX 0.00034 0.00004 -0.00009 0.00007 -0.00020
|
|
82 4PY 0.00024 -0.00009 0.00003 0.00007 0.00007
|
|
83 4PZ -0.00019 -0.00007 -0.00007 -0.00061 -0.00031
|
|
84 5PX 0.00041 -0.00020 0.00007 0.00031 0.00028
|
|
85 5PY 0.00016 -0.00004 -0.00012 0.00012 -0.00009
|
|
86 5PZ -0.00125 0.00044 0.00021 -0.00014 0.00020
|
|
76 77 78 79 80
|
|
76 5PY 0.00056
|
|
77 5PZ 0.00058 0.00244
|
|
78 6 H 1S -0.00051 0.00691 0.19262
|
|
79 2S 0.00094 0.00756 0.12169 0.09325
|
|
80 3S 0.00016 0.00125 0.01156 0.00989 0.00129
|
|
81 4PX -0.00004 -0.00044 -0.00608 -0.00314 -0.00041
|
|
82 4PY -0.00012 -0.00021 -0.00481 -0.00338 -0.00034
|
|
83 4PZ -0.00012 -0.00014 0.01149 0.00608 0.00045
|
|
84 5PX -0.00009 -0.00020 -0.01082 -0.00806 -0.00074
|
|
85 5PY 0.00020 -0.00019 -0.00398 -0.00375 -0.00048
|
|
86 5PZ 0.00019 0.00129 0.01990 0.01503 0.00162
|
|
81 82 83 84 85
|
|
81 4PX 0.00038
|
|
82 4PY 0.00016 0.00021
|
|
83 4PZ -0.00037 -0.00028 0.00086
|
|
84 5PX 0.00020 0.00037 -0.00065 0.00088
|
|
85 5PY 0.00005 -0.00002 -0.00019 0.00023 0.00056
|
|
86 5PZ -0.00057 -0.00056 0.00100 -0.00129 -0.00058
|
|
86
|
|
86 5PZ 0.00244
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06054
|
|
2 2S -0.02051 0.28364
|
|
3 3S -0.02469 0.12526 0.11884
|
|
4 4S -0.00215 0.00702 0.00313 0.00358
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38367
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06843
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
25 2S 0.00000 -0.00002 -0.00003 -0.00126 0.00000
|
|
26 3S -0.00002 0.00000 0.00086 0.00422 0.00000
|
|
27 4S 0.00083 -0.00874 -0.01979 0.00829 0.00000
|
|
28 5S 0.00113 -0.00904 -0.01388 -0.00168 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY 0.00000 -0.00024 -0.00169 0.00008 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
33 7PY -0.00045 0.01237 0.03438 -0.00197 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
36 8PY 0.00049 0.00236 0.02971 -0.00417 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
39 9PY 0.00047 -0.00391 -0.00375 -0.00072 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 -0.00006 0.00099 0.00095 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 -0.00024 0.00403 0.00382 -0.00005 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00243
|
|
46 11D 0 0.00007 -0.00004 0.00014 -0.00002 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00100 -0.00516 -0.00412 0.00004 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
51 3 H 1S 0.00000 -0.00011 -0.00136 0.00164 -0.00022
|
|
52 2S 0.00040 -0.00496 -0.01226 0.00237 -0.00476
|
|
53 3S 0.00022 -0.00250 -0.00467 0.00027 -0.00010
|
|
54 4PX 0.00000 0.00000 -0.00001 0.00004 -0.00001
|
|
55 4PY 0.00000 0.00001 0.00015 -0.00002 -0.00001
|
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5PX 0.00019 -0.00203 -0.00358 0.00018 -0.00048
|
|
58 5PY 0.00010 -0.00132 -0.00157 0.00000 -0.00146
|
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4 H 1S -0.00368 0.04869 0.02963 0.00815 0.12546
|
|
61 2S -0.00092 0.02357 0.01985 0.00780 0.04592
|
|
62 3S -0.00034 0.00463 0.00907 0.00002 0.00043
|
|
63 4PX -0.00096 0.00753 0.00219 0.00012 0.00615
|
|
64 4PY -0.00006 0.00045 0.00028 0.00000 0.00141
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX -0.00039 0.00809 0.00475 0.00050 -0.00117
|
|
67 5PY 0.00016 -0.00056 -0.00103 0.00005 0.00026
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683
|
|
70 2S -0.00101 0.02477 0.01368 0.00028 0.01055
|
|
71 3S -0.00001 0.00091 0.00074 0.00008 0.00003
|
|
72 4PX -0.00020 0.00159 0.00042 0.00003 0.00057
|
|
73 4PY -0.00011 0.00088 0.00041 0.00000 0.00043
|
|
74 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264
|
|
75 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426
|
|
76 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019
|
|
77 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171
|
|
78 6 H 1S -0.00379 0.05090 0.02348 0.00331 0.02683
|
|
79 2S -0.00101 0.02477 0.01368 0.00028 0.01055
|
|
80 3S -0.00001 0.00091 0.00074 0.00008 0.00003
|
|
81 4PX -0.00020 0.00159 0.00042 0.00003 0.00057
|
|
82 4PY -0.00011 0.00088 0.00041 0.00000 0.00043
|
|
83 4PZ -0.00068 0.00536 0.00128 0.00005 0.00264
|
|
84 5PX -0.00017 0.00241 0.00148 -0.00002 -0.00426
|
|
85 5PY 0.00017 -0.00033 -0.00097 0.00002 0.00019
|
|
86 5PZ -0.00018 0.00488 0.00200 0.00006 0.00171
|
|
6 7 8 9 10
|
|
6 5PY 0.30751
|
|
7 5PZ 0.00000 0.38561
|
|
8 6PX 0.00000 0.00000 0.04569
|
|
9 6PY 0.12423 0.00000 0.00000 0.21616
|
|
10 6PZ 0.00000 0.06478 0.00000 0.00000 0.04046
|
|
11 7PX 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
12 7PY 0.00326 0.00000 0.00000 0.01493 0.00000
|
|
13 7PZ 0.00000 -0.00148 0.00000 0.00000 -0.00199
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00001 0.00000 0.00000 -0.00005 0.00000
|
|
25 2S -0.00036 0.00000 0.00000 0.00258 0.00000
|
|
26 3S 0.00858 0.00000 0.00000 0.00681 0.00000
|
|
27 4S -0.00049 0.00000 0.00000 -0.03896 0.00000
|
|
28 5S -0.00129 0.00000 0.00000 -0.00920 0.00000
|
|
29 6PX 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
30 6PY -0.00163 0.00000 0.00000 -0.00540 0.00000
|
|
31 6PZ 0.00000 0.00001 0.00000 0.00000 -0.00024
|
|
32 7PX 0.00000 0.00000 0.00461 0.00000 0.00000
|
|
33 7PY 0.05801 0.00000 0.00000 0.08365 0.00000
|
|
34 7PZ 0.00000 -0.00062 0.00000 0.00000 0.00487
|
|
35 8PX 0.00000 0.00000 0.01016 0.00000 0.00000
|
|
36 8PY 0.03362 0.00000 0.00000 0.04069 0.00000
|
|
37 8PZ 0.00000 -0.00703 0.00000 0.00000 0.00578
|
|
38 9PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
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|
|
82 4PY 0.00000 -0.00017 -0.00002 0.00000 0.00000
|
|
83 4PZ 0.00000 -0.00006 -0.00001 0.00000 0.00000
|
|
84 5PX 0.00027 0.00087 0.00008 0.00000 0.00000
|
|
85 5PY -0.00099 -0.00024 0.00002 -0.00003 -0.00003
|
|
86 5PZ -0.00028 -0.00073 -0.00006 -0.00001 -0.00001
|
|
56 57 58 59 60
|
|
56 4PZ 0.00069
|
|
57 5PX 0.00000 0.00455
|
|
58 5PY 0.00000 0.00000 0.00084
|
|
59 5PZ 0.00036 0.00000 0.00000 0.00089
|
|
60 4 H 1S 0.00000 0.00044 0.00023 0.00000 0.38269
|
|
61 2S 0.00000 0.00148 0.00081 0.00000 0.16110
|
|
62 3S 0.00000 -0.00030 -0.00004 0.00000 0.00455
|
|
63 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
64 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PX 0.00000 0.00018 0.00016 0.00000 0.00000
|
|
67 5PY 0.00000 0.00028 0.00003 0.00000 0.00000
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
69 5 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194
|
|
70 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567
|
|
71 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007
|
|
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
73 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001
|
|
74 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001
|
|
75 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387
|
|
76 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004
|
|
77 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163
|
|
78 6 H 1S 0.00000 -0.00041 -0.00094 -0.00025 -0.00194
|
|
79 2S -0.00008 -0.00078 -0.00141 -0.00082 -0.01567
|
|
80 3S -0.00001 -0.00001 -0.00001 -0.00008 -0.00007
|
|
81 4PX 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
82 4PY 0.00000 -0.00004 -0.00003 -0.00001 -0.00001
|
|
83 4PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001
|
|
84 5PX 0.00000 -0.00018 0.00014 0.00003 -0.00387
|
|
85 5PY -0.00002 0.00014 0.00005 -0.00010 -0.00004
|
|
86 5PZ 0.00001 -0.00007 -0.00013 0.00012 -0.00163
|
|
61 62 63 64 65
|
|
61 2S 0.17290
|
|
62 3S 0.00803 0.00318
|
|
63 4PX 0.00000 0.00000 0.00223
|
|
64 4PY 0.00000 0.00000 0.00000 0.00035
|
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
66 5PX 0.00000 0.00000 0.00127 0.00000 0.00000
|
|
67 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
69 5 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035
|
|
70 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049
|
|
71 3S -0.00163 -0.00015 0.00001 0.00000 0.00002
|
|
72 4PX 0.00070 0.00002 0.00008 0.00000 0.00002
|
|
73 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
74 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001
|
|
75 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006
|
|
76 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000
|
|
77 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004
|
|
78 6 H 1S -0.01356 -0.00080 0.00037 0.00001 0.00035
|
|
79 2S -0.03343 -0.00188 -0.00013 0.00002 0.00049
|
|
80 3S -0.00163 -0.00015 0.00001 0.00000 0.00002
|
|
81 4PX 0.00070 0.00002 0.00008 0.00000 0.00002
|
|
82 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
83 4PZ -0.00025 0.00000 0.00005 0.00000 0.00001
|
|
84 5PX -0.00475 0.00001 -0.00002 0.00000 0.00006
|
|
85 5PY -0.00011 -0.00001 0.00000 -0.00004 0.00000
|
|
86 5PZ -0.00245 -0.00004 0.00001 0.00000 -0.00004
|
|
66 67 68 69 70
|
|
66 5PX 0.00592
|
|
67 5PY 0.00000 0.00141
|
|
68 5PZ 0.00000 0.00000 0.00010
|
|
69 5 H 1S -0.00228 -0.00003 -0.00069 0.38523
|
|
70 2S -0.00495 0.00006 -0.00095 0.16668 0.18651
|
|
71 3S -0.00012 0.00001 -0.00005 0.00702 0.01400
|
|
72 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000
|
|
73 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
74 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
75 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000
|
|
76 5PY -0.00003 0.00008 0.00000 0.00000 0.00000
|
|
77 5PZ -0.00040 0.00001 0.00015 0.00000 0.00000
|
|
78 6 H 1S -0.00228 -0.00003 -0.00069 -0.00235 -0.01793
|
|
79 2S -0.00495 0.00006 -0.00095 -0.01793 -0.04337
|
|
80 3S -0.00012 0.00001 -0.00005 -0.00380 -0.00812
|
|
81 4PX 0.00013 0.00000 -0.00002 0.00000 0.00000
|
|
82 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
83 4PZ -0.00002 0.00000 0.00000 0.00062 0.00026
|
|
84 5PX -0.00012 0.00002 -0.00007 0.00000 0.00000
|
|
85 5PY -0.00003 0.00008 0.00000 0.00000 0.00000
|
|
86 5PZ -0.00040 0.00001 0.00015 -0.00565 -0.00839
|
|
71 72 73 74 75
|
|
71 3S 0.00258
|
|
72 4PX 0.00000 0.00077
|
|
73 4PY 0.00000 0.00000 0.00043
|
|
74 4PZ 0.00000 0.00000 0.00000 0.00173
|
|
75 5PX 0.00000 0.00019 0.00000 0.00000 0.00175
|
|
76 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
77 5PZ 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
78 6 H 1S -0.00380 0.00000 0.00000 0.00062 0.00000
|
|
79 2S -0.00812 0.00000 0.00000 0.00026 0.00000
|
|
80 3S -0.00158 0.00000 0.00000 -0.00002 0.00000
|
|
81 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
82 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 4PZ -0.00002 0.00000 0.00000 0.00014 0.00000
|
|
84 5PX 0.00000 -0.00005 0.00000 0.00000 0.00025
|
|
85 5PY 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
86 5PZ -0.00055 0.00000 0.00000 0.00006 0.00000
|
|
76 77 78 79 80
|
|
76 5PY 0.00111
|
|
77 5PZ 0.00000 0.00488
|
|
78 6 H 1S 0.00000 -0.00565 0.38523
|
|
79 2S 0.00000 -0.00839 0.16668 0.18651
|
|
80 3S 0.00000 -0.00055 0.00702 0.01400 0.00258
|
|
81 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
83 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
84 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 5PY 0.00018 0.00000 0.00000 0.00000 0.00000
|
|
86 5PZ 0.00000 -0.00071 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 4PX 0.00077
|
|
82 4PY 0.00000 0.00043
|
|
83 4PZ 0.00000 0.00000 0.00173
|
|
84 5PX 0.00019 0.00000 0.00000 0.00175
|
|
85 5PY 0.00000 -0.00002 0.00000 0.00000 0.00111
|
|
86 5PZ 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
86
|
|
86 5PZ 0.00488
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99917 0.99958 0.99958 0.00000
|
|
2 2S 0.65224 0.32612 0.32612 0.00000
|
|
3 3S 0.37565 0.18782 0.18782 0.00000
|
|
4 4S 0.04311 0.02156 0.02156 0.00000
|
|
5 5PX 0.70511 0.35255 0.35255 0.00000
|
|
6 5PY 0.57661 0.28830 0.28830 0.00000
|
|
7 5PZ 0.70756 0.35378 0.35378 0.00000
|
|
8 6PX 0.25736 0.12868 0.12868 0.00000
|
|
9 6PY 0.39993 0.19996 0.19996 0.00000
|
|
10 6PZ 0.24300 0.12150 0.12150 0.00000
|
|
11 7PX 0.00581 0.00290 0.00290 0.00000
|
|
12 7PY 0.00326 0.00163 0.00163 0.00000
|
|
13 7PZ -0.01044 -0.00522 -0.00522 0.00000
|
|
14 8D 0 0.01252 0.00626 0.00626 0.00000
|
|
15 8D+1 0.00871 0.00435 0.00435 0.00000
|
|
16 8D-1 0.01427 0.00713 0.00713 0.00000
|
|
17 8D+2 0.01745 0.00872 0.00872 0.00000
|
|
18 8D-2 0.00616 0.00308 0.00308 0.00000
|
|
19 9D 0 -0.00758 -0.00379 -0.00379 0.00000
|
|
20 9D+1 -0.00701 -0.00351 -0.00351 0.00000
|
|
21 9D-1 0.00641 0.00320 0.00320 0.00000
|
|
22 9D+2 -0.00848 -0.00424 -0.00424 0.00000
|
|
23 9D-2 0.00445 0.00222 0.00222 0.00000
|
|
24 2 S 1S 2.00013 1.00006 1.00006 0.00000
|
|
25 2S 2.00959 1.00479 1.00479 0.00000
|
|
26 3S 0.90564 0.45282 0.45282 0.00000
|
|
27 4S 0.87752 0.43876 0.43876 0.00000
|
|
28 5S -0.00400 -0.00200 -0.00200 0.00000
|
|
29 6PX 1.99564 0.99782 0.99782 0.00000
|
|
30 6PY 1.99544 0.99772 0.99772 0.00000
|
|
31 6PZ 1.99760 0.99880 0.99880 0.00000
|
|
32 7PX 0.67844 0.33922 0.33922 0.00000
|
|
33 7PY 0.66111 0.33056 0.33056 0.00000
|
|
34 7PZ 0.97887 0.48944 0.48944 0.00000
|
|
35 8PX 0.50743 0.25371 0.25371 0.00000
|
|
36 8PY 0.27681 0.13840 0.13840 0.00000
|
|
37 8PZ 0.90637 0.45318 0.45318 0.00000
|
|
38 9PX 0.00002 0.00001 0.00001 0.00000
|
|
39 9PY -0.01415 -0.00708 -0.00708 0.00000
|
|
40 9PZ 0.05643 0.02822 0.02822 0.00000
|
|
41 10D 0 0.01392 0.00696 0.00696 0.00000
|
|
42 10D+1 0.00046 0.00023 0.00023 0.00000
|
|
43 10D-1 0.00674 0.00337 0.00337 0.00000
|
|
44 10D+2 0.05507 0.02753 0.02753 0.00000
|
|
45 10D-2 0.00935 0.00467 0.00467 0.00000
|
|
46 11D 0 0.00172 0.00086 0.00086 0.00000
|
|
47 11D+1 0.00062 0.00031 0.00031 0.00000
|
|
48 11D-1 -0.00666 -0.00333 -0.00333 0.00000
|
|
49 11D+2 -0.01075 -0.00538 -0.00538 0.00000
|
|
50 11D-2 0.00197 0.00099 0.00099 0.00000
|
|
51 3 H 1S 0.70534 0.35267 0.35267 0.00000
|
|
52 2S 0.15300 0.07650 0.07650 0.00000
|
|
53 3S 0.00360 0.00180 0.00180 0.00000
|
|
54 4PX 0.02125 0.01062 0.01062 0.00000
|
|
55 4PY 0.00342 0.00171 0.00171 0.00000
|
|
56 4PZ 0.00849 0.00425 0.00425 0.00000
|
|
57 5PX -0.01079 -0.00540 -0.00540 0.00000
|
|
58 5PY -0.01453 -0.00726 -0.00726 0.00000
|
|
59 5PZ 0.02086 0.01043 0.01043 0.00000
|
|
60 4 H 1S 0.75440 0.37720 0.37720 0.00000
|
|
61 2S 0.29888 0.14944 0.14944 0.00000
|
|
62 3S 0.01415 0.00707 0.00707 0.00000
|
|
63 4PX 0.02033 0.01017 0.01017 0.00000
|
|
64 4PY 0.00509 0.00255 0.00255 0.00000
|
|
65 4PZ 0.00562 0.00281 0.00281 0.00000
|
|
66 5PX -0.00048 -0.00024 -0.00024 0.00000
|
|
67 5PY -0.02289 -0.01145 -0.01145 0.00000
|
|
68 5PZ -0.00276 -0.00138 -0.00138 0.00000
|
|
69 5 H 1S 0.75781 0.37891 0.37891 0.00000
|
|
70 2S 0.30659 0.15330 0.15330 0.00000
|
|
71 3S 0.00546 0.00273 0.00273 0.00000
|
|
72 4PX 0.00867 0.00433 0.00433 0.00000
|
|
73 4PY 0.00566 0.00283 0.00283 0.00000
|
|
74 4PZ 0.01630 0.00815 0.00815 0.00000
|
|
75 5PX -0.00736 -0.00368 -0.00368 0.00000
|
|
76 5PY -0.02036 -0.01018 -0.01018 0.00000
|
|
77 5PZ -0.00755 -0.00378 -0.00378 0.00000
|
|
78 6 H 1S 0.75781 0.37891 0.37891 0.00000
|
|
79 2S 0.30659 0.15330 0.15330 0.00000
|
|
80 3S 0.00546 0.00273 0.00273 0.00000
|
|
81 4PX 0.00867 0.00433 0.00433 0.00000
|
|
82 4PY 0.00566 0.00283 0.00283 0.00000
|
|
83 4PZ 0.01630 0.00815 0.00815 0.00000
|
|
84 5PX -0.00736 -0.00368 -0.00368 0.00000
|
|
85 5PY -0.02036 -0.01018 -0.01018 0.00000
|
|
86 5PZ -0.00755 -0.00378 -0.00378 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.589052 0.272337 -0.099250 0.438822 0.402138 0.402138
|
|
2 S 0.272337 15.533759 0.320371 -0.126822 -0.049159 -0.049159
|
|
3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789
|
|
4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930
|
|
5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638
|
|
6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.005237 0.000000
|
|
2 S 0.098673 0.000000
|
|
3 H 0.109355 0.000000
|
|
4 H -0.072343 0.000000
|
|
5 H -0.065224 0.000000
|
|
6 H -0.065224 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C -0.208028 0.000000
|
|
2 S 0.208028 0.000000
|
|
Electronic spatial extent (au): <R**2>= 146.0888
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.3695 YY= -20.5791 ZZ= -22.9815
|
|
XY= -1.3328 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.6072 YY= 0.3976 ZZ= -2.0048
|
|
XY= -1.3328 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505
|
|
XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080
|
|
XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584
|
|
N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02
|
|
Symmetry A' KE= 3.970558274828D+02
|
|
Symmetry A" KE= 4.054193044619D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -91.956830 121.179076
|
|
2 O -11.267986 16.030087
|
|
3 O -8.958340 18.694355
|
|
4 O -6.640458 17.576367
|
|
5 O -6.639082 17.587110
|
|
6 O -6.636911 17.604841
|
|
7 O -1.036501 1.655207
|
|
8 O -0.868437 1.734090
|
|
9 O -0.606748 1.068622
|
|
10 O -0.591137 0.971356
|
|
11 O -0.526757 1.334396
|
|
12 O -0.458712 1.668604
|
|
13 O -0.357252 1.694769
|
|
14 V 0.034980 0.107938
|
|
15 V 0.049723 0.106011
|
|
16 V 0.058423 0.084191
|
|
17 V 0.062761 0.113336
|
|
18 V 0.102844 0.209633
|
|
19 V 0.119186 0.202634
|
|
20 V 0.138210 0.184840
|
|
21 V 0.143557 0.227059
|
|
22 V 0.160998 0.232640
|
|
23 V 0.162575 0.420892
|
|
24 V 0.169970 0.336997
|
|
25 V 0.214603 0.802929
|
|
26 V 0.247889 1.022830
|
|
27 V 0.263313 0.521483
|
|
28 V 0.265950 0.618438
|
|
29 V 0.283815 0.761306
|
|
30 V 0.331410 0.570522
|
|
31 V 0.344242 0.584366
|
|
32 V 0.373787 0.508646
|
|
33 V 0.384116 0.672443
|
|
34 V 0.419130 0.673060
|
|
35 V 0.439877 0.725603
|
|
36 V 0.446993 0.655748
|
|
37 V 0.485495 0.747583
|
|
38 V 0.493537 0.568315
|
|
39 V 0.519126 0.698126
|
|
40 V 0.551213 1.026087
|
|
41 V 0.553683 0.766365
|
|
42 V 0.572158 0.749622
|
|
43 V 0.589310 1.003754
|
|
44 V 0.607309 0.953306
|
|
45 V 0.618538 1.267654
|
|
46 V 0.636250 0.919394
|
|
47 V 0.642482 0.928886
|
|
48 V 0.663817 0.867769
|
|
49 V 0.667073 0.843616
|
|
50 V 0.692386 1.046761
|
|
51 V 0.761164 1.125392
|
|
52 V 0.774487 1.154560
|
|
53 V 0.930341 2.402021
|
|
54 V 0.958891 2.749704
|
|
55 V 0.978020 2.399192
|
|
56 V 1.028613 2.032597
|
|
57 V 1.080562 2.298385
|
|
58 V 1.103756 2.245481
|
|
59 V 1.162116 2.235432
|
|
60 V 1.166551 1.936511
|
|
61 V 1.213746 1.897655
|
|
62 V 1.231636 2.196206
|
|
63 V 1.260565 2.035911
|
|
64 V 1.326663 2.350652
|
|
65 V 1.398385 2.752315
|
|
66 V 1.418457 2.157629
|
|
67 V 1.424279 2.264237
|
|
68 V 1.665838 3.263783
|
|
69 V 1.778683 2.278227
|
|
70 V 1.797941 2.332298
|
|
71 V 1.870039 2.245230
|
|
72 V 1.895214 2.346358
|
|
73 V 1.912265 2.380280
|
|
74 V 2.054210 2.495571
|
|
75 V 2.064167 2.791966
|
|
76 V 2.104659 2.645636
|
|
77 V 2.203508 3.049234
|
|
78 V 2.211831 3.036747
|
|
79 V 2.221543 3.185452
|
|
80 V 2.391000 3.553498
|
|
81 V 2.436763 3.130972
|
|
82 V 2.507678 2.972749
|
|
83 V 2.542560 3.068168
|
|
84 V 2.827350 4.162030
|
|
85 V 2.916824 4.435308
|
|
86 V 2.941748 4.417159
|
|
Total kinetic energy from orbitals= 4.375977579290D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 5.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4S1\LOOS\04-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939
|
|
003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0
|
|
\X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1
|
|
,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A
|
|
'\HF=-437.7302656\MP2=-438.032415\MP3=-438.0641973\PUHF=-437.7302656\P
|
|
MP2-0=-438.032415\MP4SDQ=-438.0674329\CCSD=-438.0675735\CCSD(T)=-438.0
|
|
781673\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X(H2)]\\@
|
|
|
|
|
|
WHEN HAVING A MEETING OF THE MINDS,
|
|
MAKE SURE YOU HAVE THE EQUIPMENT FOR IT.
|
|
Job cpu time: 0 days 1 hours 15 minutes 7.9 seconds.
|
|
File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:24:08 2019.
|