5060 lines
331 KiB
Plaintext
5060 lines
331 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=triazine_CCSDT.inp
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Output=triazine_CCSDT.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145081/Gau-8553.inp" -scrdir="/mnt/beegfs/tmpdir/1145081/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8554.
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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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3-Nov-2020
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******************************************
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%nproc=8
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Will use up to 8 processors via shared memory.
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-----------------------------------
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#p CCSD(T)/cc-pvdz pop=full unit=au
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-----------------------------------
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1/20=1,38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=9,16=1,25=1,30=1/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=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 Tue Nov 3 22:38:32 2020, MaxMem= 0 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--------
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triazine
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--------
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C 0. -2.11415 -1.2206
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C 0. 0. 2.44121
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C 0. 2.11415 -1.2206
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N 0. -2.24625 1.29687
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N 0. 2.24625 1.29687
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N 0. 0. -2.59374
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H 0. 3.88297 -2.24183
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H 0. -3.88297 -2.24183
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H 0. 0. 4.48366
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NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8 9
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IAtWgt= 12 12 12 14 14 14 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 2 2 2 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 22:38:33 2020, MaxMem= 33554432 cpu: 0.5
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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 -1.118759 -0.645916
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2 6 0 0.000000 0.000000 1.291831
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3 6 0 0.000000 1.118759 -0.645916
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4 7 0 0.000000 -1.188663 0.686275
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5 7 0 0.000000 1.188663 0.686275
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6 7 0 0.000000 0.000000 -1.372550
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7 1 0 0.000000 2.054778 -1.186326
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8 1 0 0.000000 -2.054778 -1.186326
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9 1 0 0.000000 0.000000 2.372653
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 2.237517 0.000000
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3 C 2.237517 2.237517 0.000000
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4 N 1.334023 1.334023 2.664381 0.000000
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5 N 2.664381 1.334023 1.334023 2.377326 0.000000
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6 N 1.334023 2.664381 1.334023 2.377326 2.377326
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7 H 3.219220 3.219220 1.080822 3.745203 2.063199
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8 H 1.080822 3.219220 3.219220 2.063199 3.745203
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9 H 3.219220 1.080822 3.219220 2.063199 2.063199
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6 7 8 9
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6 N 0.000000
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7 H 2.063199 0.000000
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8 H 2.063199 4.109555 0.000000
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9 H 3.745203 4.109555 4.109555 0.000000
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Stoichiometry C3H3N3
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Framework group D3H[3C2(N.CH)]
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Deg. of freedom 3
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Full point group D3H NOp 12
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 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 0.000000 1.291831 0.000000
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2 6 0 1.118759 -0.645916 0.000000
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3 6 0 -1.118759 -0.645916 0.000000
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4 7 0 1.188663 0.686275 0.000000
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5 7 0 0.000000 -1.372550 0.000000
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6 7 0 -1.188663 0.686275 0.000000
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7 1 0 -2.054778 -1.186326 0.000000
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8 1 0 0.000000 2.372653 0.000000
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9 1 0 2.054778 -1.186326 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480
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Leave Link 202 at Tue Nov 3 22:38:34 2020, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 147 were deleted.
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There are 45 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 33 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 41 symmetry adapted basis functions of A1 symmetry.
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There are 11 symmetry adapted basis functions of A2 symmetry.
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There are 31 symmetry adapted basis functions of B1 symmetry.
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There are 16 symmetry adapted basis functions of B2 symmetry.
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99 basis functions, 219 primitive gaussians, 105 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 212.1077265237 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= 9 NActive= 9 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 1 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Nov 3 22:38:35 2020, MaxMem= 33554432 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16
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NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16
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Leave Link 302 at Tue Nov 3 22:39:16 2020, MaxMem= 33554432 cpu: 40.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Nov 3 22:39:18 2020, MaxMem= 33554432 cpu: 1.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -278.881984857295
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E')
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(E') (E') (A2') (A1') (A2") (E') (E') (A1') (E")
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(E") (E') (E')
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Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1')
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(E') (E') (A2') (A2") (E') (E') (A1') (E') (E')
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(E") (E") (A2') (A1') (E') (E') (A1') (E") (E")
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(E') (E') (A1') (A2") (E') (E') (A2") (A1") (E")
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(E") (A2') (E') (E') (E") (E") (A1') (A1') (E')
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(E') (A2') (E') (E') (E') (E') (A2") (A1') (E")
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(E") (E') (E') (E') (E') (E") (E") (A1') (A2')
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(E") (E") (E') (E') (A2") (E') (E') (A1") (A1')
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(E') (E') (A2') (E') (E') (A1')
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The electronic state of the initial guess is 1-A1'.
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Leave Link 401 at Tue Nov 3 22:39:51 2020, MaxMem= 33554432 cpu: 32.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Closed shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 ints in memory in symmetry-blocked form, NReq=15530025.
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IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 30278232
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LenX= 30278232 LenY= 30266766
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -278.599169043171
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DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -278.599169043171 IErMin= 1 ErrMin= 3.06D-02
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ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-01 BMatP= 1.87D-01
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IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.525 Goal= None Shift= 0.000
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GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -278.707202398899 Delta-E= -0.108033355728 Rises=F Damp=F
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DIIS: error= 7.13D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -278.707202398899 IErMin= 2 ErrMin= 7.13D-03
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ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.87D-01
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IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02
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Coeff-Com: 0.940D-01 0.906D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.873D-01 0.913D+00
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Gap= 0.537 Goal= None Shift= 0.000
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RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -278.715901925054 Delta-E= -0.008699526155 Rises=F Damp=F
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DIIS: error= 3.25D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -278.715901925054 IErMin= 3 ErrMin= 3.25D-03
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ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.14D-02
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IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02
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Coeff-Com: -0.258D-01 0.237D+00 0.789D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.250D-01 0.229D+00 0.796D+00
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Gap= 0.533 Goal= None Shift= 0.000
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RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -278.717242545569 Delta-E= -0.001340620515 Rises=F Damp=F
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DIIS: error= 6.25D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04
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ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.73D-03
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IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03
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Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00
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Gap= 0.533 Goal= None Shift= 0.000
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RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03
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Cycle 5 Pass 1 IDiag 1:
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E= -278.717299084107 Delta-E= -0.000056538537 Rises=F Damp=F
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DIIS: error= 2.17D-04 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -278.717299084107 IErMin= 5 ErrMin= 2.17D-04
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ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-06 BMatP= 2.46D-05
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IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
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Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00
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Gap= 0.533 Goal= None Shift= 0.000
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RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03
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Cycle 6 Pass 1 IDiag 1:
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E= -278.717313335745 Delta-E= -0.000014251639 Rises=F Damp=F
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DIIS: error= 1.60D-04 at cycle 6 NSaved= 6.
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NSaved= 6 IEnMin= 6 EnMin= -278.717313335745 IErMin= 6 ErrMin= 1.60D-04
|
|
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.93D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
|
|
Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -278.717318061825 Delta-E= -0.000004726080 Rises=F Damp=F
|
|
DIIS: error= 7.18D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05
|
|
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-07 BMatP= 1.16D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
|
|
Coeff-Com: 0.182D+01
|
|
Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
|
|
Coeff: 0.182D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -278.717319371329 Delta-E= -0.000001309504 Rises=F Damp=F
|
|
DIIS: error= 7.43D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -278.717319371329 IErMin= 8 ErrMin= 7.43D-06
|
|
ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 2.70D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
|
|
Coeff-Com: -0.698D+00 0.143D+01
|
|
Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
|
|
Coeff: -0.698D+00 0.143D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -278.717319389126 Delta-E= -0.000000017797 Rises=F Damp=F
|
|
DIIS: error= 6.54D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -278.717319389126 IErMin= 9 ErrMin= 6.54D-07
|
|
ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 5.40D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
|
|
Coeff-Com: 0.174D+00-0.438D+00 0.133D+01
|
|
Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
|
|
Coeff: 0.174D+00-0.438D+00 0.133D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -278.717319389291 Delta-E= -0.000000000165 Rises=F Damp=F
|
|
DIIS: error= 5.35D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -278.717319389291 IErMin=10 ErrMin= 5.35D-08
|
|
ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.18D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
|
|
Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
|
|
Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
|
|
Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.65D-10 OVMax= 7.17D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -278.717319389288 Delta-E= 0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 7.66D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -278.717319389291 IErMin=11 ErrMin= 7.66D-09
|
|
ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-14 BMatP= 5.83D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
|
|
Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
|
|
Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
|
|
Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
|
|
Gap= 0.533 Goal= None Shift= 0.000
|
|
RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 2.33D-12 OVMax= 5.81D-08
|
|
|
|
SCF Done: E(RHF) = -278.717319389 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.35D-08 -V/T= 2.0013
|
|
KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02
|
|
Leave Link 502 at Tue Nov 3 22:45:20 2020, MaxMem= 33554432 cpu: 328.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 5.18D-05
|
|
Range of M.O.s used for correlation: 7 99
|
|
NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78
|
|
Leave Link 801 at Tue Nov 3 22:45:25 2020, MaxMem= 33554432 cpu: 5.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 15 LenV= 33160523
|
|
LASXX= 1383624 LTotXX= 1383624 LenRXX= 2820497
|
|
LTotAB= 1436873 MaxLAS= 4519800 LenRXY= 0
|
|
NonZer= 4204121 LenScr= 6815744 LnRSAI= 4519800
|
|
LnScr1= 7208960 LExtra= 0 Total= 21365001
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 15.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4193882719D-01 E2= -0.1167736652D+00
|
|
alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00
|
|
beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00
|
|
ANorm= 0.1138119909D+01
|
|
E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03
|
|
Leave Link 804 at Tue Nov 3 22:50:42 2020, MaxMem= 33554432 cpu: 316.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using DD3R+UMP44R for 1st iteration, S=T.
|
|
Using DD4RQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=15478078.
|
|
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= 4950 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= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.22546701D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6401703D+00 conv= 1.00D-05.
|
|
RLE energy= -0.8409802095
|
|
E3= -0.13073857D-01 EUMP3= -0.27958091253D+03
|
|
E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03
|
|
E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.84087205 E(Corr)= -279.55819143
|
|
NORM(A)= 0.11364765D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.7992110D-01 conv= 1.00D-05.
|
|
RLE energy= -0.8715366839
|
|
DE(Corr)= -0.86935479 E(CORR)= -279.58667417 Delta=-2.85D-02
|
|
NORM(A)= 0.11504845D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.6389562D-01 conv= 1.00D-05.
|
|
RLE energy= -0.8732388925
|
|
DE(Corr)= -0.87052017 E(CORR)= -279.58783956 Delta=-1.17D-03
|
|
NORM(A)= 0.11543766D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.0775535D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8736375545
|
|
DE(Corr)= -0.87334495 E(CORR)= -279.59066433 Delta=-2.82D-03
|
|
NORM(A)= 0.11560517D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.9859842D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8738547504
|
|
DE(Corr)= -0.87375875 E(CORR)= -279.59107814 Delta=-4.14D-04
|
|
NORM(A)= 0.11566753D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.0874329D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8737996587
|
|
DE(Corr)= -0.87381520 E(CORR)= -279.59113459 Delta=-5.64D-05
|
|
NORM(A)= 0.11567300D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.5693764D-03 conv= 1.00D-05.
|
|
RLE energy= -0.8738090653
|
|
DE(Corr)= -0.87382216 E(CORR)= -279.59114155 Delta=-6.96D-06
|
|
NORM(A)= 0.11567523D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.1274413D-03 conv= 1.00D-05.
|
|
RLE energy= -0.8738147928
|
|
DE(Corr)= -0.87381649 E(CORR)= -279.59113588 Delta= 5.68D-06
|
|
NORM(A)= 0.11567583D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.7292834D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8738187953
|
|
DE(Corr)= -0.87381897 E(CORR)= -279.59113836 Delta=-2.49D-06
|
|
NORM(A)= 0.11567607D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.3395099D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8738191027
|
|
DE(Corr)= -0.87381886 E(CORR)= -279.59113825 Delta= 1.17D-07
|
|
NORM(A)= 0.11567620D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.7706843D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8738196612
|
|
DE(Corr)= -0.87381957 E(CORR)= -279.59113895 Delta=-7.07D-07
|
|
NORM(A)= 0.11567627D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.9362257D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8738198299
|
|
DE(Corr)= -0.87381972 E(CORR)= -279.59113911 Delta=-1.59D-07
|
|
NORM(A)= 0.11567632D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.1894979D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8738198837
|
|
DE(Corr)= -0.87381985 E(CORR)= -279.59113924 Delta=-1.23D-07
|
|
NORM(A)= 0.11567634D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.5173819D-06 conv= 1.00D-05.
|
|
RLE energy= -0.8738199286
|
|
DE(Corr)= -0.87381991 E(CORR)= -279.59113930 Delta=-6.04D-08
|
|
NORM(A)= 0.11567636D+01
|
|
CI/CC converged in 14 iterations to DelEn=-6.04D-08 Conv= 1.00D-07 ErrA1= 4.52D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.34D-02
|
|
IPart= 1 IA= 5 10.06% done.
|
|
IPart= 1 IA= 10 21.88% done.
|
|
IPart= 1 IA= 14 30.74% done.
|
|
IPart= 1 IA= 19 41.06% done.
|
|
IPart= 1 IA= 24 50.55% done.
|
|
IPart= 1 IA= 30 60.84% done.
|
|
IPart= 1 IA= 37 71.33% done.
|
|
IPart= 1 IA= 44 80.19% done.
|
|
IPart= 1 IA= 54 90.01% done.
|
|
Time for triples= 362.27 seconds.
|
|
T4(CCSD)= -0.40991055D-01
|
|
T5(CCSD)= 0.16669188D-02
|
|
CCSD(T)= -0.27963046343D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Nov 4 05:06:47 2020, MaxMem= 33554432 cpu: 22564.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E')
|
|
(E') (E') (A1') (A2') (E') (E') (A2") (A1') (E')
|
|
(E') (E") (E")
|
|
Virtual (E") (E") (A1') (E') (E') (A2") (E') (E') (A1')
|
|
(A2') (E') (E') (A2") (E') (E') (A1') (E") (E")
|
|
(E') (E') (E') (E') (A1') (A2') (A1') (E') (E')
|
|
(A1') (E") (E") (A2") (E') (E') (A2") (A1") (E")
|
|
(E") (A2') (E') (E') (A1') (E") (E") (A1') (E')
|
|
(E') (A2') (E') (E') (A2") (E') (E') (E") (E")
|
|
(A1') (E') (E') (E') (E') (E") (E") (A1') (A2')
|
|
(E") (E") (E') (E') (A2") (A1") (E') (E') (A1')
|
|
(E') (E') (A2') (E') (E') (A1')
|
|
The electronic state is 1-A1'.
|
|
Alpha occ. eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352
|
|
Alpha occ. eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034
|
|
Alpha occ. eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192
|
|
Alpha occ. eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544
|
|
Alpha occ. eigenvalues -- -0.43544
|
|
Alpha virt. eigenvalues -- 0.09798 0.09798 0.20525 0.22144 0.22144
|
|
Alpha virt. eigenvalues -- 0.31071 0.38389 0.38389 0.39783 0.45294
|
|
Alpha virt. eigenvalues -- 0.53884 0.53884 0.63827 0.69420 0.69420
|
|
Alpha virt. eigenvalues -- 0.70162 0.71408 0.71408 0.75493 0.75493
|
|
Alpha virt. eigenvalues -- 0.91532 0.91532 0.91745 0.94643 0.97023
|
|
Alpha virt. eigenvalues -- 1.04454 1.04454 1.05833 1.07508 1.07508
|
|
Alpha virt. eigenvalues -- 1.10349 1.16657 1.16657 1.20731 1.23670
|
|
Alpha virt. eigenvalues -- 1.31016 1.31016 1.32114 1.37102 1.37102
|
|
Alpha virt. eigenvalues -- 1.53105 1.53565 1.53565 1.63804 1.72438
|
|
Alpha virt. eigenvalues -- 1.72438 1.77403 1.79367 1.79367 1.90141
|
|
Alpha virt. eigenvalues -- 1.92982 1.92982 1.99833 1.99833 2.04583
|
|
Alpha virt. eigenvalues -- 2.16873 2.16873 2.39645 2.39645 2.41575
|
|
Alpha virt. eigenvalues -- 2.41575 2.47070 2.51340 2.53956 2.53956
|
|
Alpha virt. eigenvalues -- 2.56590 2.56590 2.67385 2.94809 2.95306
|
|
Alpha virt. eigenvalues -- 2.95306 3.03365 3.10946 3.10946 3.25618
|
|
Alpha virt. eigenvalues -- 3.27445 3.27445 3.57941
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(E')--O (E')--O (A1')--O (E')--O (E')--O
|
|
Eigenvalues -- -15.58794 -15.58794 -15.58790 -11.34352 -11.34352
|
|
1 1 C 1S 0.00000 -0.00007 0.00014 0.00000 0.81427
|
|
2 2S 0.00000 0.00005 0.00028 0.00000 0.01415
|
|
3 3S 0.00000 -0.00177 0.00295 0.00000 -0.00343
|
|
4 4PX -0.00002 0.00000 0.00000 0.00012 0.00000
|
|
5 4PY 0.00000 -0.00004 0.00002 0.00000 -0.00030
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00157 0.00000 0.00000 -0.00016 0.00000
|
|
8 5PY 0.00000 0.00162 -0.00141 0.00000 0.00037
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.00017 0.00024 0.00000 -0.00066
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00030 -0.00061 0.00000 0.00014
|
|
14 6D-2 0.00063 0.00000 0.00000 -0.00019 0.00000
|
|
15 2 C 1S 0.00006 0.00003 0.00014 0.70518 -0.40713
|
|
16 2S -0.00004 -0.00002 0.00028 0.01226 -0.00708
|
|
17 3S 0.00153 0.00088 0.00295 -0.00297 0.00171
|
|
18 4PX 0.00003 0.00003 0.00002 -0.00019 0.00018
|
|
19 4PY -0.00003 0.00001 -0.00001 0.00018 0.00002
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00082 -0.00138 -0.00122 0.00024 -0.00023
|
|
22 5PY 0.00138 -0.00078 0.00070 -0.00023 -0.00003
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00015 0.00009 0.00024 -0.00057 0.00033
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00040 -0.00040 0.00030 -0.00014 -0.00011
|
|
28 6D-2 -0.00007 -0.00040 -0.00053 0.00006 -0.00014
|
|
29 3 C 1S -0.00006 0.00003 0.00014 -0.70518 -0.40713
|
|
30 2S 0.00004 -0.00002 0.00028 -0.01226 -0.00708
|
|
31 3S -0.00153 0.00088 0.00295 0.00297 0.00171
|
|
32 4PX 0.00003 -0.00003 -0.00002 -0.00019 -0.00018
|
|
33 4PY 0.00003 0.00001 -0.00001 -0.00018 0.00002
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.00082 0.00138 0.00122 0.00024 0.00023
|
|
36 5PY -0.00138 -0.00078 0.00070 0.00023 -0.00003
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00015 0.00009 0.00024 0.00057 0.00033
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00040 -0.00040 0.00030 0.00014 -0.00011
|
|
42 6D-2 -0.00007 0.00040 0.00053 0.00006 0.00014
|
|
43 4 N 1S 0.70519 -0.40714 0.57580 -0.00020 -0.00012
|
|
44 2S 0.01218 -0.00703 0.00999 0.00013 0.00007
|
|
45 3S -0.00595 0.00344 -0.00556 -0.00013 -0.00008
|
|
46 4PX -0.00145 0.00077 -0.00106 -0.00001 -0.00007
|
|
47 4PY -0.00077 0.00056 -0.00061 -0.00007 0.00007
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00147 -0.00059 0.00179 0.00019 0.00059
|
|
50 5PY 0.00059 -0.00078 0.00104 0.00059 -0.00049
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00018 0.00010 -0.00023 0.00024 0.00014
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00005 0.00009 -0.00014 0.00005 -0.00004
|
|
56 6D-2 -0.00003 -0.00005 -0.00024 0.00001 0.00005
|
|
57 5 N 1S 0.00000 0.81429 0.57580 0.00000 0.00023
|
|
58 2S 0.00000 0.01406 0.00999 0.00000 -0.00015
|
|
59 3S 0.00000 -0.00688 -0.00556 0.00000 0.00015
|
|
60 4PX -0.00012 0.00000 0.00000 0.00011 0.00000
|
|
61 4PY 0.00000 0.00189 0.00122 0.00000 -0.00005
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00044 0.00000 0.00000 -0.00083 0.00000
|
|
64 5PY 0.00000 -0.00181 -0.00207 0.00000 0.00053
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.00020 -0.00023 0.00000 -0.00027
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00028 0.00000 0.00004
|
|
70 6D-2 -0.00012 0.00000 0.00000 -0.00007 0.00000
|
|
71 6 N 1S -0.70519 -0.40714 0.57580 0.00020 -0.00012
|
|
72 2S -0.01218 -0.00703 0.00999 -0.00013 0.00007
|
|
73 3S 0.00595 0.00344 -0.00556 0.00013 -0.00008
|
|
74 4PX -0.00145 -0.00077 0.00106 -0.00001 0.00007
|
|
75 4PY 0.00077 0.00056 -0.00061 0.00007 0.00007
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00147 0.00059 -0.00179 0.00019 -0.00059
|
|
78 5PY -0.00059 -0.00078 0.00104 -0.00059 -0.00049
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00018 0.00010 -0.00023 -0.00024 0.00014
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00005 0.00009 -0.00014 -0.00005 -0.00004
|
|
84 6D-2 -0.00003 0.00005 0.00024 0.00001 -0.00005
|
|
85 7 H 1S 0.00000 0.00000 -0.00027 0.00034 0.00020
|
|
86 2S -0.00047 0.00027 0.00022 -0.00070 -0.00040
|
|
87 3PX -0.00003 -0.00015 -0.00014 0.00021 0.00011
|
|
88 3PY 0.00015 0.00020 -0.00008 0.00011 0.00008
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 -0.00027 0.00000 -0.00040
|
|
91 2S 0.00000 -0.00054 0.00022 0.00000 0.00080
|
|
92 3PX -0.00029 0.00000 0.00000 0.00002 0.00000
|
|
93 3PY 0.00000 -0.00006 0.00016 0.00000 0.00028
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 -0.00027 -0.00034 0.00020
|
|
96 2S 0.00047 0.00027 0.00022 0.00070 -0.00040
|
|
97 3PX -0.00003 0.00015 0.00014 0.00021 -0.00011
|
|
98 3PY -0.00015 0.00020 -0.00008 -0.00011 0.00008
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1')--O (A1')--O (E')--O (E')--O (E')--O
|
|
Eigenvalues -- -11.34351 -1.36405 -1.21584 -1.21584 -0.93034
|
|
1 1 C 1S 0.57577 -0.08334 0.00000 0.09356 -0.12445
|
|
2 2S 0.01036 0.16726 0.00000 -0.19174 0.27104
|
|
3 3S -0.00020 0.03974 0.00000 -0.10043 0.18849
|
|
4 4PX 0.00000 0.00000 0.17325 0.00000 0.00000
|
|
5 4PY -0.00043 -0.07692 0.00000 0.05629 0.05419
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.01352 0.00000 0.00000
|
|
8 5PY -0.00199 0.00141 0.00000 0.02927 -0.02434
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00067 -0.01146 0.00000 0.01158 -0.00896
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00016 0.00810 0.00000 -0.01249 0.01141
|
|
14 6D-2 0.00000 0.00000 -0.03351 0.00000 0.00000
|
|
15 2 C 1S 0.57577 -0.08334 -0.08102 -0.04678 0.06223
|
|
16 2S 0.01036 0.16726 0.16605 0.09587 -0.13552
|
|
17 3S -0.00020 0.03974 0.08697 0.05021 -0.09425
|
|
18 4PX -0.00037 -0.06662 0.00110 -0.09939 -0.11193
|
|
19 4PY 0.00022 0.03846 0.09939 -0.11586 -0.13967
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00173 0.00122 -0.01857 -0.01853 -0.00155
|
|
22 5PY 0.00100 -0.00071 0.01853 -0.00282 -0.02703
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00067 -0.01146 -0.01003 -0.00579 0.00448
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00008 -0.00405 -0.01992 0.02201 0.01806
|
|
28 6D-2 0.00014 0.00702 0.00099 0.01992 0.00384
|
|
29 3 C 1S 0.57577 -0.08334 0.08102 -0.04678 0.06223
|
|
30 2S 0.01036 0.16726 -0.16605 0.09587 -0.13552
|
|
31 3S -0.00020 0.03974 -0.08697 0.05021 -0.09425
|
|
32 4PX 0.00037 0.06662 0.00110 0.09939 0.11193
|
|
33 4PY 0.00022 0.03846 -0.09939 -0.11586 -0.13967
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00173 -0.00122 -0.01857 0.01853 0.00155
|
|
36 5PY 0.00100 -0.00071 -0.01853 -0.00282 -0.02703
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00067 -0.01146 0.01003 -0.00579 0.00448
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00008 -0.00405 0.01992 0.02201 0.01806
|
|
42 6D-2 -0.00014 -0.00702 0.00099 -0.01992 -0.00384
|
|
43 4 N 1S -0.00025 -0.09449 -0.13036 0.07526 0.03216
|
|
44 2S 0.00083 0.18741 0.26628 -0.15374 -0.06787
|
|
45 3S -0.00389 0.18191 0.23741 -0.13707 -0.08474
|
|
46 4PX -0.00008 -0.06882 -0.04407 0.06024 -0.10976
|
|
47 4PY -0.00005 -0.03973 -0.06024 -0.02549 0.18991
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00180 -0.03450 -0.01475 0.01777 -0.04505
|
|
50 5PY 0.00104 -0.01992 -0.01777 -0.00576 0.07668
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00041 -0.00908 -0.00864 0.00499 0.00051
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00006 0.00011 -0.00751 -0.00739 0.01844
|
|
56 6D-2 0.00011 0.00019 -0.00128 0.00751 -0.00830
|
|
57 5 N 1S -0.00025 -0.09449 0.00000 -0.15052 -0.06431
|
|
58 2S 0.00083 0.18741 0.00000 0.30748 0.13573
|
|
59 3S -0.00389 0.18191 0.00000 0.27413 0.16947
|
|
60 4PX 0.00000 0.00000 0.06027 0.00000 0.00000
|
|
61 4PY 0.00009 0.07947 0.00000 0.07885 -0.00020
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.01602 0.00000 0.00000
|
|
64 5PY -0.00207 0.03983 0.00000 0.02501 -0.00136
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00041 -0.00908 0.00000 -0.00998 -0.00103
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.00013 -0.00022 0.00000 0.00562 0.00407
|
|
70 6D-2 0.00000 0.00000 0.01172 0.00000 0.00000
|
|
71 6 N 1S -0.00025 -0.09449 0.13036 0.07526 0.03216
|
|
72 2S 0.00083 0.18741 -0.26628 -0.15374 -0.06787
|
|
73 3S -0.00389 0.18191 -0.23741 -0.13707 -0.08474
|
|
74 4PX 0.00008 0.06882 -0.04407 -0.06024 0.10976
|
|
75 4PY -0.00005 -0.03973 0.06024 -0.02549 0.18991
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.00180 0.03450 -0.01475 -0.01777 0.04505
|
|
78 5PY 0.00104 -0.01992 0.01777 -0.00576 0.07668
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00041 -0.00908 0.00864 0.00499 0.00051
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00006 0.00011 0.00751 -0.00739 0.01844
|
|
84 6D-2 -0.00011 -0.00019 -0.00128 -0.00751 0.00830
|
|
85 7 H 1S -0.00006 0.03196 -0.04795 0.02768 -0.08566
|
|
86 2S 0.00112 -0.00126 -0.00747 0.00431 -0.01569
|
|
87 3PX -0.00025 0.00621 -0.00543 0.00664 -0.00703
|
|
88 3PY -0.00014 0.00359 -0.00664 -0.00223 -0.00769
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.00006 0.03196 0.00000 -0.05537 0.17133
|
|
91 2S 0.00112 -0.00126 0.00000 -0.00863 0.03137
|
|
92 3PX 0.00000 0.00000 0.00606 0.00000 0.00000
|
|
93 3PY 0.00029 -0.00717 0.00000 0.00927 -0.01987
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00006 0.03196 0.04795 0.02768 -0.08566
|
|
96 2S 0.00112 -0.00126 0.00747 0.00431 -0.01569
|
|
97 3PX 0.00025 -0.00621 -0.00543 -0.00664 0.00703
|
|
98 3PY -0.00014 0.00359 0.00664 -0.00223 -0.00769
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(E')--O (A1')--O (A2')--O (E')--O (E')--O
|
|
Eigenvalues -- -0.93034 -0.75983 -0.74273 -0.61192 -0.61192
|
|
1 1 C 1S 0.00000 -0.03866 0.00000 0.00000 0.01287
|
|
2 2S 0.00000 0.08104 0.00000 0.00000 -0.04306
|
|
3 3S 0.00000 0.08831 0.00000 0.00000 -0.03160
|
|
4 4PX -0.20429 0.00000 0.28141 0.07383 0.00000
|
|
5 4PY 0.00000 0.23582 0.00000 0.00000 0.37416
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.02793 0.00000 0.03961 0.04533 0.00000
|
|
8 5PY 0.00000 0.07143 0.00000 0.00000 0.14982
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00613 0.00000 0.00000 0.00675
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00367 0.00000 0.00000 -0.02832
|
|
14 6D-2 0.02027 0.00000 -0.01348 0.01308 0.00000
|
|
15 2 C 1S -0.10778 -0.03866 0.00000 0.01115 -0.00644
|
|
16 2S 0.23473 0.08104 0.00000 -0.03729 0.02153
|
|
17 3S 0.16324 0.08831 0.00000 -0.02737 0.01580
|
|
18 4PX -0.01043 0.20422 -0.14070 0.29908 -0.13005
|
|
19 4PY -0.11193 -0.11791 -0.24371 -0.13005 0.14891
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.02524 0.06186 -0.01980 0.12369 -0.04524
|
|
22 5PY -0.00155 -0.03572 -0.03430 -0.04524 0.07145
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00776 0.00613 0.00000 0.00585 -0.00338
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00384 -0.00183 0.01167 0.01793 0.00273
|
|
28 6D-2 0.01363 0.00318 0.00674 -0.01797 0.01793
|
|
29 3 C 1S 0.10778 -0.03866 0.00000 -0.01115 -0.00644
|
|
30 2S -0.23473 0.08104 0.00000 0.03729 0.02153
|
|
31 3S -0.16324 0.08831 0.00000 0.02737 0.01580
|
|
32 4PX -0.01043 -0.20422 -0.14070 0.29908 0.13005
|
|
33 4PY 0.11193 -0.11791 0.24371 0.13005 0.14891
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.02524 -0.06186 -0.01980 0.12369 0.04524
|
|
36 5PY 0.00155 -0.03572 0.03430 0.04524 0.07145
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00776 0.00613 0.00000 -0.00585 -0.00338
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00384 -0.00183 -0.01167 -0.01793 0.00273
|
|
42 6D-2 0.01363 -0.00318 0.00674 -0.01797 -0.01793
|
|
43 4 N 1S 0.05569 0.00086 0.00000 -0.00694 -0.00401
|
|
44 2S -0.11755 -0.00170 0.00000 0.01997 0.01153
|
|
45 3S -0.14677 0.01161 0.00000 0.02993 0.01728
|
|
46 4PX 0.06317 0.10758 -0.13710 0.08367 0.16520
|
|
47 4PY -0.10976 0.06211 0.23747 0.16520 -0.10708
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.02465 0.05482 -0.06948 0.05909 0.08268
|
|
50 5PY -0.04505 0.03165 0.12035 0.08268 -0.03639
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00089 0.00251 0.00000 0.00324 0.00187
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00830 -0.00713 0.01706 0.00276 -0.02267
|
|
56 6D-2 0.00886 -0.01236 -0.00985 -0.01948 0.00276
|
|
57 5 N 1S 0.00000 0.00086 0.00000 0.00000 0.00802
|
|
58 2S 0.00000 -0.00170 0.00000 0.00000 -0.02306
|
|
59 3S 0.00000 0.01161 0.00000 0.00000 -0.03455
|
|
60 4PX 0.25328 0.00000 0.27420 -0.20246 0.00000
|
|
61 4PY 0.00000 -0.12422 0.00000 0.00000 0.17905
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.10269 0.00000 0.13896 -0.08412 0.00000
|
|
64 5PY 0.00000 -0.06330 0.00000 0.00000 0.10683
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00251 0.00000 0.00000 -0.00374
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.01427 0.00000 0.00000 -0.01788
|
|
70 6D-2 0.02323 0.00000 0.01970 -0.02427 0.00000
|
|
71 6 N 1S -0.05569 0.00086 0.00000 0.00694 -0.00401
|
|
72 2S 0.11755 -0.00170 0.00000 -0.01997 0.01153
|
|
73 3S 0.14677 0.01161 0.00000 -0.02993 0.01728
|
|
74 4PX 0.06317 -0.10758 -0.13710 0.08367 -0.16520
|
|
75 4PY 0.10976 0.06211 -0.23747 -0.16520 -0.10708
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.02465 -0.05482 -0.06948 0.05909 -0.08268
|
|
78 5PY 0.04505 0.03165 -0.12035 -0.08268 -0.03639
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 -0.00089 0.00251 0.00000 -0.00324 0.00187
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00830 -0.00713 -0.01706 -0.00276 -0.02267
|
|
84 6D-2 0.00886 0.01236 -0.00985 -0.01948 -0.00276
|
|
85 7 H 1S -0.14837 0.21367 0.00000 -0.25167 -0.14530
|
|
86 2S -0.02717 0.04121 0.00000 -0.07808 -0.04508
|
|
87 3PX -0.01581 0.01844 -0.00187 -0.01528 -0.00795
|
|
88 3PY -0.00703 0.01065 0.00324 -0.00795 -0.00610
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.21367 0.00000 0.00000 0.29061
|
|
91 2S 0.00000 0.04121 0.00000 0.00000 0.09016
|
|
92 3PX -0.00363 0.00000 0.00374 -0.00151 0.00000
|
|
93 3PY 0.00000 -0.02129 0.00000 0.00000 -0.01987
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.14837 0.21367 0.00000 0.25167 -0.14530
|
|
96 2S 0.02717 0.04121 0.00000 0.07808 -0.04508
|
|
97 3PX -0.01581 -0.01844 -0.00187 -0.01528 0.00795
|
|
98 3PY 0.00703 0.01065 -0.00324 0.00795 -0.00610
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(A2")--O (A1')--O (E')--O (E')--O (E")--O
|
|
Eigenvalues -- -0.60813 -0.57435 -0.43666 -0.43666 -0.43544
|
|
1 1 C 1S 0.00000 0.05115 0.00000 0.01991 0.00000
|
|
2 2S 0.00000 -0.12525 0.00000 -0.05572 0.00000
|
|
3 3S 0.00000 -0.07184 0.00000 -0.03294 0.00000
|
|
4 4PX 0.00000 0.00000 -0.21418 0.00000 0.00000
|
|
5 4PY 0.00000 -0.01690 0.00000 -0.05723 0.00000
|
|
6 4PZ 0.21107 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.02941 0.00000 0.00000
|
|
8 5PY 0.00000 -0.03259 0.00000 -0.06856 0.00000
|
|
9 5PZ 0.11554 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00037 0.00000 -0.00005 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.04266
|
|
12 6D-1 -0.02360 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.03816 0.00000 0.03800 0.00000
|
|
14 6D-2 0.00000 0.00000 0.03542 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.05115 0.01724 -0.00996 0.00000
|
|
16 2S 0.00000 -0.12525 -0.04826 0.02786 0.00000
|
|
17 3S 0.00000 -0.07184 -0.02853 0.01647 0.00000
|
|
18 4PX 0.00000 -0.01463 -0.09647 -0.06796 0.00000
|
|
19 4PY 0.00000 0.00845 -0.06796 -0.17494 0.00000
|
|
20 4PZ 0.21107 0.00000 0.00000 0.00000 0.24218
|
|
21 5PX 0.00000 -0.02823 -0.04407 0.04242 0.00000
|
|
22 5PY 0.00000 0.01630 0.04242 0.00492 0.00000
|
|
23 5PZ 0.11554 0.00000 0.00000 0.00000 0.17153
|
|
24 6D 0 0.00000 0.00037 -0.00004 0.00002 0.00000
|
|
25 6D+1 -0.02044 0.00000 0.00000 0.00000 -0.00310
|
|
26 6D-1 0.01180 0.00000 0.00000 0.00000 0.02642
|
|
27 6D+2 0.00000 -0.01908 -0.00112 0.03606 0.00000
|
|
28 6D-2 0.00000 0.03305 0.03735 -0.00112 0.00000
|
|
29 3 C 1S 0.00000 0.05115 -0.01724 -0.00996 0.00000
|
|
30 2S 0.00000 -0.12525 0.04826 0.02786 0.00000
|
|
31 3S 0.00000 -0.07184 0.02853 0.01647 0.00000
|
|
32 4PX 0.00000 0.01463 -0.09647 0.06796 0.00000
|
|
33 4PY 0.00000 0.00845 0.06796 -0.17494 0.00000
|
|
34 4PZ 0.21107 0.00000 0.00000 0.00000 -0.24218
|
|
35 5PX 0.00000 0.02823 -0.04407 -0.04242 0.00000
|
|
36 5PY 0.00000 0.01630 -0.04242 0.00492 0.00000
|
|
37 5PZ 0.11554 0.00000 0.00000 0.00000 -0.17153
|
|
38 6D 0 0.00000 0.00037 0.00004 0.00002 0.00000
|
|
39 6D+1 0.02044 0.00000 0.00000 0.00000 -0.00310
|
|
40 6D-1 0.01180 0.00000 0.00000 0.00000 -0.02642
|
|
41 6D+2 0.00000 -0.01908 0.00112 0.03606 0.00000
|
|
42 6D-2 0.00000 -0.03305 0.03735 0.00112 0.00000
|
|
43 4 N 1S 0.00000 -0.07766 -0.04187 -0.02417 0.00000
|
|
44 2S 0.00000 0.17435 0.10137 0.05852 0.00000
|
|
45 3S 0.00000 0.24581 0.12888 0.07441 0.00000
|
|
46 4PX 0.00000 0.20162 0.36586 0.11753 0.00000
|
|
47 4PY 0.00000 0.11641 0.11753 0.23015 0.00000
|
|
48 4PZ 0.23115 0.00000 0.00000 0.00000 0.32591
|
|
49 5PX 0.00000 0.15990 0.29256 0.09708 0.00000
|
|
50 5PY 0.00000 0.09232 0.09708 0.18045 0.00000
|
|
51 5PZ 0.14835 0.00000 0.00000 0.00000 0.26052
|
|
52 6D 0 0.00000 0.01022 0.01317 0.00760 0.00000
|
|
53 6D+1 -0.01766 0.00000 0.00000 0.00000 -0.01449
|
|
54 6D-1 -0.01020 0.00000 0.00000 0.00000 -0.01847
|
|
55 6D+2 0.00000 -0.00166 -0.00767 0.00572 0.00000
|
|
56 6D-2 0.00000 -0.00288 -0.00315 -0.00767 0.00000
|
|
57 5 N 1S 0.00000 -0.07766 0.00000 0.04835 0.00000
|
|
58 2S 0.00000 0.17435 0.00000 -0.11705 0.00000
|
|
59 3S 0.00000 0.24581 0.00000 -0.14882 0.00000
|
|
60 4PX 0.00000 0.00000 0.16229 0.00000 0.00000
|
|
61 4PY 0.00000 -0.23282 0.00000 0.43372 0.00000
|
|
62 4PZ 0.23115 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.12440 0.00000 0.00000
|
|
64 5PY 0.00000 -0.18464 0.00000 0.34861 0.00000
|
|
65 5PZ 0.14835 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.01022 0.00000 -0.01520 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01750
|
|
68 6D-1 0.02039 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00333 0.00000 -0.00758 0.00000
|
|
70 6D-2 0.00000 0.00000 0.01015 0.00000 0.00000
|
|
71 6 N 1S 0.00000 -0.07766 0.04187 -0.02417 0.00000
|
|
72 2S 0.00000 0.17435 -0.10137 0.05852 0.00000
|
|
73 3S 0.00000 0.24581 -0.12888 0.07441 0.00000
|
|
74 4PX 0.00000 -0.20162 0.36586 -0.11753 0.00000
|
|
75 4PY 0.00000 0.11641 -0.11753 0.23015 0.00000
|
|
76 4PZ 0.23115 0.00000 0.00000 0.00000 -0.32591
|
|
77 5PX 0.00000 -0.15990 0.29256 -0.09708 0.00000
|
|
78 5PY 0.00000 0.09232 -0.09708 0.18045 0.00000
|
|
79 5PZ 0.14835 0.00000 0.00000 0.00000 -0.26052
|
|
80 6D 0 0.00000 0.01022 -0.01317 0.00760 0.00000
|
|
81 6D+1 0.01766 0.00000 0.00000 0.00000 -0.01449
|
|
82 6D-1 -0.01020 0.00000 0.00000 0.00000 0.01847
|
|
83 6D+2 0.00000 -0.00166 0.00767 0.00572 0.00000
|
|
84 6D-2 0.00000 0.00288 -0.00315 0.00767 0.00000
|
|
85 7 H 1S 0.00000 -0.11803 0.11320 0.06536 0.00000
|
|
86 2S 0.00000 -0.02695 0.03453 0.01993 0.00000
|
|
87 3PX 0.00000 -0.00489 0.00154 0.00632 0.00000
|
|
88 3PY 0.00000 -0.00283 0.00632 -0.00576 0.00000
|
|
89 3PZ 0.00696 0.00000 0.00000 0.00000 -0.00756
|
|
90 8 H 1S 0.00000 -0.11803 0.00000 -0.13071 0.00000
|
|
91 2S 0.00000 -0.02695 0.00000 -0.03987 0.00000
|
|
92 3PX 0.00000 0.00000 -0.00941 0.00000 0.00000
|
|
93 3PY 0.00000 0.00565 0.00000 0.00518 0.00000
|
|
94 3PZ 0.00696 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 -0.11803 -0.11320 0.06536 0.00000
|
|
96 2S 0.00000 -0.02695 -0.03453 0.01993 0.00000
|
|
97 3PX 0.00000 0.00489 0.00154 -0.00632 0.00000
|
|
98 3PY 0.00000 -0.00283 -0.00632 -0.00576 0.00000
|
|
99 3PZ 0.00696 0.00000 0.00000 0.00000 0.00756
|
|
21 22 23 24 25
|
|
(E")--O (E")--V (E")--V (A1')--V (E')--V
|
|
Eigenvalues -- -0.43544 0.09798 0.09798 0.20525 0.22144
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.05531 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.06794 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.83687 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.04784
|
|
5 4PY 0.00000 0.00000 0.00000 -0.12898 0.00000
|
|
6 4PZ -0.27965 0.00000 0.38666 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.06507
|
|
8 5PY 0.00000 0.00000 0.00000 -0.55953 0.00000
|
|
9 5PZ -0.19807 0.00000 0.57231 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00505 0.00000
|
|
11 6D+1 0.00000 -0.04459 0.00000 0.00000 0.00000
|
|
12 6D-1 0.01836 0.00000 0.01020 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00270 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.01490
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.05531 -0.04738
|
|
16 2S 0.00000 0.00000 0.00000 -0.06794 0.08126
|
|
17 3S 0.00000 0.00000 0.00000 -0.83687 0.92827
|
|
18 4PX 0.00000 0.00000 0.00000 -0.11170 0.16111
|
|
19 4PY 0.00000 0.00000 0.00000 0.06449 -0.06539
|
|
20 4PZ 0.13982 0.33486 -0.19333 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.48456 0.94963
|
|
22 5PY 0.00000 0.00000 0.00000 0.27976 -0.51070
|
|
23 5PZ 0.09904 0.49564 -0.28616 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00505 0.00150
|
|
25 6D+1 -0.02642 -0.00350 -0.02373 0.00000 0.00000
|
|
26 6D-1 -0.02741 -0.02373 -0.03090 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 -0.00135 0.01503
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00234 -0.01113
|
|
29 3 C 1S 0.00000 0.00000 0.00000 0.05531 0.04738
|
|
30 2S 0.00000 0.00000 0.00000 -0.06794 -0.08126
|
|
31 3S 0.00000 0.00000 0.00000 -0.83687 -0.92827
|
|
32 4PX 0.00000 0.00000 0.00000 0.11170 0.16111
|
|
33 4PY 0.00000 0.00000 0.00000 0.06449 0.06539
|
|
34 4PZ 0.13982 -0.33486 -0.19333 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.48456 0.94963
|
|
36 5PY 0.00000 0.00000 0.00000 0.27976 0.51070
|
|
37 5PZ 0.09904 -0.49564 -0.28616 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 0.00000 0.00505 -0.00150
|
|
39 6D+1 0.02642 -0.00350 0.02373 0.00000 0.00000
|
|
40 6D-1 -0.02741 0.02373 -0.03090 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 0.00000 -0.00135 -0.01503
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.00234 -0.01113
|
|
43 4 N 1S 0.00000 0.00000 0.00000 0.00173 0.00683
|
|
44 2S 0.00000 0.00000 0.00000 0.00932 -0.03050
|
|
45 3S 0.00000 0.00000 0.00000 -0.10802 0.10242
|
|
46 4PX 0.00000 0.00000 0.00000 -0.00818 0.01521
|
|
47 4PY 0.00000 0.00000 0.00000 -0.00472 0.02602
|
|
48 4PZ -0.18816 -0.25283 -0.14597 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.10470 -0.10394
|
|
50 5PY 0.00000 0.00000 0.00000 0.06045 -0.00904
|
|
51 5PZ -0.15041 -0.37892 -0.21877 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00000 0.00445 -0.00409
|
|
53 6D+1 0.01847 0.01146 -0.01286 0.00000 0.00000
|
|
54 6D-1 -0.00684 -0.01286 0.02632 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 0.00000 0.00592 -0.00494
|
|
56 6D-2 0.00000 0.00000 0.00000 0.01025 -0.00684
|
|
57 5 N 1S 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
58 2S 0.00000 0.00000 0.00000 0.00932 0.00000
|
|
59 3S 0.00000 0.00000 0.00000 -0.10802 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.02985
|
|
61 4PY 0.00000 0.00000 0.00000 0.00945 0.00000
|
|
62 4PZ 0.37633 0.00000 0.29194 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.08829
|
|
64 5PY 0.00000 0.00000 0.00000 -0.12090 0.00000
|
|
65 5PZ 0.30083 0.00000 0.43754 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00445 0.00000
|
|
67 6D+1 0.00000 0.03374 0.00000 0.00000 0.00000
|
|
68 6D-1 0.02516 0.00000 0.00403 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00000 -0.01184 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
71 6 N 1S 0.00000 0.00000 0.00000 0.00173 -0.00683
|
|
72 2S 0.00000 0.00000 0.00000 0.00932 0.03050
|
|
73 3S 0.00000 0.00000 0.00000 -0.10802 -0.10242
|
|
74 4PX 0.00000 0.00000 0.00000 0.00818 0.01521
|
|
75 4PY 0.00000 0.00000 0.00000 -0.00472 -0.02602
|
|
76 4PZ -0.18816 0.25283 -0.14597 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 -0.10470 -0.10394
|
|
78 5PY 0.00000 0.00000 0.00000 0.06045 0.00904
|
|
79 5PZ -0.15041 0.37892 -0.21877 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00445 0.00409
|
|
81 6D+1 -0.01847 0.01146 0.01286 0.00000 0.00000
|
|
82 6D-1 -0.00684 0.01286 0.02632 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00592 0.00494
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.01025 -0.00684
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.02625 0.01131
|
|
86 2S 0.00000 0.00000 0.00000 1.26686 1.80401
|
|
87 3PX 0.00000 0.00000 0.00000 0.01130 0.01962
|
|
88 3PY 0.00000 0.00000 0.00000 0.00653 0.00928
|
|
89 3PZ 0.00436 -0.01787 -0.01032 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00000 0.02625 0.00000
|
|
91 2S 0.00000 0.00000 0.00000 1.26686 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00355
|
|
93 3PY 0.00000 0.00000 0.00000 -0.01305 0.00000
|
|
94 3PZ -0.00873 0.00000 0.02063 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.02625 -0.01131
|
|
96 2S 0.00000 0.00000 0.00000 1.26686 -1.80401
|
|
97 3PX 0.00000 0.00000 0.00000 -0.01130 0.01962
|
|
98 3PY 0.00000 0.00000 0.00000 0.00653 -0.00928
|
|
99 3PZ 0.00436 0.01787 -0.01032 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(E')--V (A2")--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 0.22144 0.31071 0.38389 0.38389 0.39783
|
|
1 1 C 1S 0.05471 0.00000 0.00000 -0.06258 0.03688
|
|
2 2S -0.09383 0.00000 0.00000 0.09979 0.12683
|
|
3 3S -1.07187 0.00000 0.00000 0.83817 -1.80244
|
|
4 4PX 0.00000 0.00000 -0.11321 0.00000 0.00000
|
|
5 4PY -0.19886 0.00000 0.00000 -0.13998 0.00083
|
|
6 4PZ 0.00000 0.19900 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 -1.63900 0.00000 0.00000
|
|
8 5PY -1.24448 0.00000 0.00000 -0.83509 0.88236
|
|
9 5PZ 0.00000 0.57842 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00173 0.00000 0.00000 0.01470 -0.01676
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.01880 0.00000 0.00000 0.00000
|
|
13 6D+2 0.01980 0.00000 0.00000 -0.01606 -0.04200
|
|
14 6D-2 0.00000 0.00000 0.01407 0.00000 0.00000
|
|
15 2 C 1S -0.02735 0.00000 0.05419 0.03129 0.03688
|
|
16 2S 0.04691 0.00000 -0.08642 -0.04989 0.12683
|
|
17 3S 0.53593 0.00000 -0.72588 -0.41909 -1.80244
|
|
18 4PX 0.06539 0.00000 0.07668 0.10963 0.00072
|
|
19 4PY -0.08560 0.00000 -0.10963 0.04991 -0.00042
|
|
20 4PZ 0.00000 0.19900 0.00000 0.00000 0.00000
|
|
21 5PX 0.51070 0.00000 0.21657 1.07131 0.76415
|
|
22 5PY -0.35992 0.00000 -1.07131 1.02048 -0.44118
|
|
23 5PZ 0.00000 0.57842 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00086 0.00000 -0.01273 -0.00735 -0.01676
|
|
25 6D+1 0.00000 0.01629 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.00940 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00622 0.00000 -0.00086 -0.01457 0.02100
|
|
28 6D-2 -0.01503 0.00000 0.01556 0.00086 -0.03637
|
|
29 3 C 1S -0.02735 0.00000 -0.05419 0.03129 0.03688
|
|
30 2S 0.04691 0.00000 0.08642 -0.04989 0.12683
|
|
31 3S 0.53593 0.00000 0.72588 -0.41909 -1.80244
|
|
32 4PX -0.06539 0.00000 0.07668 -0.10963 -0.00072
|
|
33 4PY -0.08560 0.00000 0.10963 0.04991 -0.00042
|
|
34 4PZ 0.00000 0.19900 0.00000 0.00000 0.00000
|
|
35 5PX -0.51070 0.00000 0.21657 -1.07131 -0.76415
|
|
36 5PY -0.35992 0.00000 1.07131 1.02048 -0.44118
|
|
37 5PZ 0.00000 0.57842 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00086 0.00000 0.01273 -0.00735 -0.01676
|
|
39 6D+1 0.00000 -0.01629 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.00940 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00622 0.00000 0.00086 -0.01457 0.02100
|
|
42 6D-2 0.01503 0.00000 0.01556 -0.00086 0.03637
|
|
43 4 N 1S -0.00394 0.00000 -0.09808 0.05663 -0.08326
|
|
44 2S 0.01761 0.00000 0.06873 -0.03968 0.03724
|
|
45 3S -0.05913 0.00000 2.15650 -1.24506 1.85516
|
|
46 4PX -0.02602 0.00000 -0.00177 0.03485 -0.08492
|
|
47 4PY 0.01483 0.00000 -0.03485 -0.03846 -0.04903
|
|
48 4PZ 0.00000 -0.28622 0.00000 0.00000 0.00000
|
|
49 5PX 0.00904 0.00000 -0.37211 0.17123 -0.78018
|
|
50 5PY 0.09351 0.00000 -0.17123 0.17438 -0.45044
|
|
51 5PZ 0.00000 -0.54071 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00236 0.00000 -0.01147 0.00662 -0.04964
|
|
53 6D+1 0.00000 0.00042 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00113 0.00000 0.01391 0.02335 -0.00698
|
|
56 6D-2 0.00494 0.00000 -0.00729 -0.01391 -0.01210
|
|
57 5 N 1S 0.00789 0.00000 0.00000 -0.11326 -0.08326
|
|
58 2S -0.03522 0.00000 0.00000 0.07936 0.03724
|
|
59 3S 0.11827 0.00000 0.00000 2.49011 1.85516
|
|
60 4PX 0.00000 0.00000 0.05858 0.00000 0.00000
|
|
61 4PY -0.03023 0.00000 0.00000 0.02189 0.09806
|
|
62 4PZ 0.00000 -0.28622 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 -0.07552 0.00000 0.00000
|
|
64 5PY 0.10916 0.00000 0.00000 0.47097 0.90088
|
|
65 5PZ 0.00000 -0.54071 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00473 0.00000 0.00000 -0.01325 -0.04964
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00969 0.00000 0.00000 -0.00073 0.01397
|
|
70 6D-2 0.00000 0.00000 -0.03138 0.00000 0.00000
|
|
71 6 N 1S -0.00394 0.00000 0.09808 0.05663 -0.08326
|
|
72 2S 0.01761 0.00000 -0.06873 -0.03968 0.03724
|
|
73 3S -0.05913 0.00000 -2.15650 -1.24506 1.85516
|
|
74 4PX 0.02602 0.00000 -0.00177 -0.03485 0.08492
|
|
75 4PY 0.01483 0.00000 0.03485 -0.03846 -0.04903
|
|
76 4PZ 0.00000 -0.28622 0.00000 0.00000 0.00000
|
|
77 5PX -0.00904 0.00000 -0.37211 -0.17123 0.78018
|
|
78 5PY 0.09351 0.00000 0.17123 0.17438 -0.45044
|
|
79 5PZ 0.00000 -0.54071 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00236 0.00000 0.01147 0.00662 -0.04964
|
|
81 6D+1 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00113 0.00000 -0.01391 0.02335 -0.00698
|
|
84 6D-2 -0.00494 0.00000 -0.00729 0.01391 0.01210
|
|
85 7 H 1S -0.00653 0.00000 -0.05418 0.03128 0.10955
|
|
86 2S -1.04155 0.00000 0.34303 -0.19805 -0.01792
|
|
87 3PX -0.00928 0.00000 -0.00387 -0.00912 -0.00539
|
|
88 3PY -0.00891 0.00000 0.00912 0.01440 -0.00311
|
|
89 3PZ 0.00000 0.01823 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.01306 0.00000 0.00000 -0.06256 0.10955
|
|
91 2S 2.08310 0.00000 0.00000 0.39610 -0.01792
|
|
92 3PX 0.00000 0.00000 -0.01966 0.00000 0.00000
|
|
93 3PY -0.02498 0.00000 0.00000 -0.00139 0.00622
|
|
94 3PZ 0.00000 0.01823 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00653 0.00000 0.05418 0.03128 0.10955
|
|
96 2S -1.04155 0.00000 -0.34303 -0.19805 -0.01792
|
|
97 3PX 0.00928 0.00000 -0.00387 0.00912 0.00539
|
|
98 3PY -0.00891 0.00000 -0.00912 0.01440 -0.00311
|
|
99 3PZ 0.00000 0.01823 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(A2')--V (E')--V (E')--V (A2")--V (E')--V
|
|
Eigenvalues -- 0.45294 0.53884 0.53884 0.63827 0.69420
|
|
1 1 C 1S 0.00000 0.00000 -0.08815 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.04718 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.65223 0.00000 0.00000
|
|
4 4PX -0.07772 -0.25435 0.00000 0.00000 -0.44437
|
|
5 4PY 0.00000 0.00000 -0.17291 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.59422 0.00000
|
|
7 5PX 2.38423 -1.37651 0.00000 0.00000 0.99673
|
|
8 5PY 0.00000 0.00000 -1.26396 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.60070 0.00000
|
|
10 6D 0 0.00000 0.00000 0.02778 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.00745 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.04829 0.00000 0.00000
|
|
14 6D-2 -0.02268 0.00604 0.00000 0.00000 -0.15166
|
|
15 2 C 1S 0.00000 -0.07634 0.04408 0.00000 0.05125
|
|
16 2S 0.00000 0.04086 -0.02359 0.00000 0.14719
|
|
17 3S 0.00000 2.29690 -1.32612 0.00000 -0.90567
|
|
18 4PX 0.03886 -0.19327 -0.03526 0.00000 -0.29046
|
|
19 4PY 0.06730 -0.03526 -0.23399 0.00000 -0.08886
|
|
20 4PZ 0.00000 0.00000 0.00000 -0.59422 0.00000
|
|
21 5PX -1.19211 -1.29209 -0.04874 0.00000 0.79288
|
|
22 5PY -2.06480 -0.04874 -1.34837 0.00000 0.11769
|
|
23 5PZ 0.00000 0.00000 0.00000 0.60070 0.00000
|
|
24 6D 0 0.00000 0.02406 -0.01389 0.00000 -0.09564
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.00646 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00373 0.00000
|
|
27 6D+2 0.01965 0.02353 -0.00754 0.00000 0.00590
|
|
28 6D-2 0.01134 -0.03471 0.02353 0.00000 -0.16188
|
|
29 3 C 1S 0.00000 0.07634 0.04408 0.00000 -0.05125
|
|
30 2S 0.00000 -0.04086 -0.02359 0.00000 -0.14719
|
|
31 3S 0.00000 -2.29690 -1.32612 0.00000 0.90567
|
|
32 4PX 0.03886 -0.19327 0.03526 0.00000 -0.29046
|
|
33 4PY -0.06730 0.03526 -0.23399 0.00000 0.08886
|
|
34 4PZ 0.00000 0.00000 0.00000 -0.59422 0.00000
|
|
35 5PX -1.19211 -1.29209 0.04874 0.00000 0.79288
|
|
36 5PY 2.06480 0.04874 -1.34837 0.00000 -0.11769
|
|
37 5PZ 0.00000 0.00000 0.00000 0.60070 0.00000
|
|
38 6D 0 0.00000 -0.02406 -0.01389 0.00000 0.09564
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00646 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00373 0.00000
|
|
41 6D+2 -0.01965 -0.02353 -0.00754 0.00000 -0.00590
|
|
42 6D-2 0.01134 -0.03471 -0.02353 0.00000 -0.16188
|
|
43 4 N 1S 0.00000 -0.01069 -0.00617 0.00000 -0.02296
|
|
44 2S 0.00000 -0.00957 -0.00553 0.00000 0.10993
|
|
45 3S 0.00000 0.36725 0.21203 0.00000 -0.33228
|
|
46 4PX 0.05347 0.03141 0.22318 0.00000 -0.08625
|
|
47 4PY -0.09261 0.22318 -0.22629 0.00000 -0.09329
|
|
48 4PZ 0.00000 0.00000 0.00000 -0.01306 0.00000
|
|
49 5PX 0.65847 -0.10374 0.80255 0.00000 0.04974
|
|
50 5PY -1.14051 0.80255 -1.03045 0.00000 -0.20683
|
|
51 5PZ 0.00000 0.00000 0.00000 -0.17036 0.00000
|
|
52 6D 0 0.00000 0.01509 0.00871 0.00000 0.02710
|
|
53 6D+1 0.00000 0.00000 0.00000 0.03175 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.01833 0.00000
|
|
55 6D+2 -0.04791 0.00207 0.01484 0.00000 0.00193
|
|
56 6D-2 0.02766 0.01723 0.00207 0.00000 0.07397
|
|
57 5 N 1S 0.00000 0.00000 0.01235 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 0.01105 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 -0.42407 0.00000 0.00000
|
|
60 4PX -0.10693 -0.35515 0.00000 0.00000 0.07533
|
|
61 4PY 0.00000 0.00000 0.16026 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 -0.01306 0.00000
|
|
63 5PX -1.31695 -1.49380 0.00000 0.00000 0.40798
|
|
64 5PY 0.00000 0.00000 0.35962 0.00000 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 -0.17036 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.01742 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 -0.03666 0.00000
|
|
69 6D+2 0.00000 0.00000 0.01843 0.00000 0.00000
|
|
70 6D-2 -0.05532 0.01365 0.00000 0.00000 0.07063
|
|
71 6 N 1S 0.00000 0.01069 -0.00617 0.00000 0.02296
|
|
72 2S 0.00000 0.00957 -0.00553 0.00000 -0.10993
|
|
73 3S 0.00000 -0.36725 0.21203 0.00000 0.33228
|
|
74 4PX 0.05347 0.03141 -0.22318 0.00000 -0.08625
|
|
75 4PY 0.09261 -0.22318 -0.22629 0.00000 0.09329
|
|
76 4PZ 0.00000 0.00000 0.00000 -0.01306 0.00000
|
|
77 5PX 0.65847 -0.10374 -0.80255 0.00000 0.04974
|
|
78 5PY 1.14051 -0.80255 -1.03045 0.00000 0.20683
|
|
79 5PZ 0.00000 0.00000 0.00000 -0.17036 0.00000
|
|
80 6D 0 0.00000 -0.01509 0.00871 0.00000 -0.02710
|
|
81 6D+1 0.00000 0.00000 0.00000 -0.03175 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.01833 0.00000
|
|
83 6D+2 0.04791 -0.00207 0.01484 0.00000 -0.00193
|
|
84 6D-2 0.02766 0.01723 -0.00207 0.00000 0.07397
|
|
85 7 H 1S 0.00000 -0.03106 -0.01793 0.00000 -0.53020
|
|
86 2S 0.00000 -0.22252 -0.12847 0.00000 0.63607
|
|
87 3PX 0.00546 0.00668 0.01715 0.00000 0.10080
|
|
88 3PY -0.00945 0.01715 -0.01313 0.00000 0.07025
|
|
89 3PZ 0.00000 0.00000 0.00000 -0.04241 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.03587 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.25695 0.00000 0.00000
|
|
92 3PX -0.01091 -0.02303 0.00000 0.00000 -0.02087
|
|
93 3PY 0.00000 0.00000 0.01658 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.04241 0.00000
|
|
95 9 H 1S 0.00000 0.03106 -0.01793 0.00000 0.53020
|
|
96 2S 0.00000 0.22252 -0.12847 0.00000 -0.63607
|
|
97 3PX 0.00546 0.00668 -0.01715 0.00000 0.10080
|
|
98 3PY 0.00945 -0.01715 -0.01313 0.00000 -0.07025
|
|
99 3PZ 0.00000 0.00000 0.00000 -0.04241 0.00000
|
|
36 37 38 39 40
|
|
(E')--V (A1')--V (E")--V (E")--V (E')--V
|
|
Eigenvalues -- 0.69420 0.70162 0.71408 0.71408 0.75493
|
|
1 1 C 1S -0.05917 -0.03747 0.00000 0.00000 0.00000
|
|
2 2S -0.16996 0.28930 0.00000 0.00000 0.00000
|
|
3 3S 1.04578 -0.49337 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.39243
|
|
5 4PY 0.23916 0.01141 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.81491 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.77165
|
|
8 5PY -0.72493 0.17811 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 1.06621 0.00000
|
|
10 6D 0 0.11044 0.12565 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00467 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.08284 0.00000
|
|
13 6D+2 0.16529 0.20657 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.26541
|
|
15 2 C 1S 0.02959 -0.03747 0.00000 0.00000 0.01140
|
|
16 2S 0.08498 0.28930 0.00000 0.00000 0.47110
|
|
17 3S -0.52289 -0.49337 0.00000 0.00000 -0.85342
|
|
18 4PX 0.08886 0.00988 0.00000 0.00000 -0.25461
|
|
19 4PY 0.39307 -0.00570 0.00000 0.00000 0.37357
|
|
20 4PZ 0.00000 0.00000 -0.70573 0.40745 0.00000
|
|
21 5PX -0.11769 0.15425 0.00000 0.00000 0.64427
|
|
22 5PY -0.92878 -0.08906 0.00000 0.00000 -0.81748
|
|
23 5PZ 0.00000 0.00000 0.92337 -0.53311 0.00000
|
|
24 6D 0 -0.05522 0.12565 0.00000 0.00000 -0.01537
|
|
25 6D+1 0.00000 0.00000 0.06330 -0.03385 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.03385 0.02421 0.00000
|
|
27 6D+2 0.15507 -0.10329 0.00000 0.00000 0.13586
|
|
28 6D-2 -0.00590 0.17890 0.00000 0.00000 0.03010
|
|
29 3 C 1S 0.02959 -0.03747 0.00000 0.00000 -0.01140
|
|
30 2S 0.08498 0.28930 0.00000 0.00000 -0.47110
|
|
31 3S -0.52289 -0.49337 0.00000 0.00000 0.85342
|
|
32 4PX -0.08886 -0.00988 0.00000 0.00000 -0.25461
|
|
33 4PY 0.39307 -0.00570 0.00000 0.00000 -0.37357
|
|
34 4PZ 0.00000 0.00000 0.70573 0.40745 0.00000
|
|
35 5PX 0.11769 -0.15425 0.00000 0.00000 0.64427
|
|
36 5PY -0.92878 -0.08906 0.00000 0.00000 0.81748
|
|
37 5PZ 0.00000 0.00000 -0.92337 -0.53311 0.00000
|
|
38 6D 0 -0.05522 0.12565 0.00000 0.00000 0.01537
|
|
39 6D+1 0.00000 0.00000 0.06330 0.03385 0.00000
|
|
40 6D-1 0.00000 0.00000 0.03385 0.02421 0.00000
|
|
41 6D+2 0.15507 -0.10329 0.00000 0.00000 -0.13586
|
|
42 6D-2 0.00590 -0.17890 0.00000 0.00000 0.03010
|
|
43 4 N 1S 0.01326 0.01192 0.00000 0.00000 0.01323
|
|
44 2S -0.06347 -0.03997 0.00000 0.00000 -0.09212
|
|
45 3S 0.19184 0.15248 0.00000 0.00000 1.09190
|
|
46 4PX 0.09329 -0.07355 0.00000 0.00000 0.25732
|
|
47 4PY -0.02147 -0.04246 0.00000 0.00000 0.08920
|
|
48 4PZ 0.00000 0.00000 -0.04890 -0.02823 0.00000
|
|
49 5PX 0.20683 -0.15791 0.00000 0.00000 -0.30787
|
|
50 5PY -0.28856 -0.09117 0.00000 0.00000 -0.07526
|
|
51 5PZ 0.00000 0.00000 -0.09655 -0.05575 0.00000
|
|
52 6D 0 -0.01565 -0.00302 0.00000 0.00000 -0.09490
|
|
53 6D+1 0.00000 0.00000 0.01721 0.04327 0.00000
|
|
54 6D-1 0.00000 0.00000 0.04327 -0.03276 0.00000
|
|
55 6D+2 -0.07175 -0.01647 0.00000 0.00000 -0.04318
|
|
56 6D-2 -0.00193 -0.02853 0.00000 0.00000 -0.03632
|
|
57 5 N 1S -0.02652 0.01192 0.00000 0.00000 0.00000
|
|
58 2S 0.12694 -0.03997 0.00000 0.00000 0.00000
|
|
59 3S -0.38369 0.15248 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.10282
|
|
61 4PY 0.14011 0.08492 0.00000 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.05646 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.17752
|
|
64 5PY 0.06967 0.18234 0.00000 0.00000 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.11149 0.00000
|
|
66 6D 0 0.03130 -0.00302 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 -0.05774 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.04219 0.00000
|
|
69 6D+2 -0.07508 0.03295 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.03847
|
|
71 6 N 1S 0.01326 0.01192 0.00000 0.00000 -0.01323
|
|
72 2S -0.06347 -0.03997 0.00000 0.00000 0.09212
|
|
73 3S 0.19184 0.15248 0.00000 0.00000 -1.09190
|
|
74 4PX -0.09329 0.07355 0.00000 0.00000 0.25732
|
|
75 4PY -0.02147 -0.04246 0.00000 0.00000 -0.08920
|
|
76 4PZ 0.00000 0.00000 0.04890 -0.02823 0.00000
|
|
77 5PX -0.20683 0.15791 0.00000 0.00000 -0.30787
|
|
78 5PY -0.28856 -0.09117 0.00000 0.00000 0.07526
|
|
79 5PZ 0.00000 0.00000 0.09655 -0.05575 0.00000
|
|
80 6D 0 -0.01565 -0.00302 0.00000 0.00000 0.09490
|
|
81 6D+1 0.00000 0.00000 0.01721 -0.04327 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.04327 -0.03276 0.00000
|
|
83 6D+2 -0.07175 -0.01647 0.00000 0.00000 0.04318
|
|
84 6D-2 0.00193 0.02853 0.00000 0.00000 -0.03632
|
|
85 7 H 1S 0.30611 -0.49567 0.00000 0.00000 -0.20827
|
|
86 2S -0.36724 0.56007 0.00000 0.00000 0.43924
|
|
87 3PX -0.07025 0.12257 0.00000 0.00000 0.07074
|
|
88 3PY -0.01969 0.07077 0.00000 0.00000 0.00921
|
|
89 3PZ 0.00000 0.00000 0.00211 0.00122 0.00000
|
|
90 8 H 1S -0.61223 -0.49567 0.00000 0.00000 0.00000
|
|
91 2S 0.73448 0.56007 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.05479
|
|
93 3PY -0.14136 -0.14153 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 -0.00244 0.00000
|
|
95 9 H 1S 0.30611 -0.49567 0.00000 0.00000 0.20827
|
|
96 2S -0.36724 0.56007 0.00000 0.00000 -0.43924
|
|
97 3PX 0.07025 -0.12257 0.00000 0.00000 0.07074
|
|
98 3PY -0.01969 0.07077 0.00000 0.00000 -0.00921
|
|
99 3PZ 0.00000 0.00000 -0.00211 0.00122 0.00000
|
|
41 42 43 44 45
|
|
(E')--V (E')--V (E')--V (A1')--V (A2')--V
|
|
Eigenvalues -- 0.75493 0.91532 0.91532 0.91745 0.94643
|
|
1 1 C 1S -0.01316 -0.00653 0.00000 -0.05129 0.00000
|
|
2 2S -0.54398 -0.88351 0.00000 0.48592 0.00000
|
|
3 3S 0.98545 1.69521 0.00000 -0.56231 0.00000
|
|
4 4PX 0.00000 0.00000 0.08209 0.00000 0.59689
|
|
5 4PY 0.47029 -0.51063 0.00000 -0.38972 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.01631 0.00000 0.17326
|
|
8 5PY -1.11624 2.33533 0.00000 0.49229 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.01774 0.04510 0.00000 0.02860 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.04833 -0.15771 0.00000 -0.19347 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.06090 0.00000 0.09222
|
|
15 2 C 1S 0.00658 0.00327 -0.00566 -0.05129 0.00000
|
|
16 2S 0.27199 0.44176 -0.76514 0.48592 0.00000
|
|
17 3S -0.49272 -0.84760 1.46809 -0.56231 0.00000
|
|
18 4PX -0.37357 0.25666 -0.36245 -0.33751 -0.29844
|
|
19 4PY -0.17675 -0.06609 0.25666 0.19486 -0.51692
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.81748 -1.00416 1.75557 0.42634 -0.08663
|
|
22 5PY 0.29967 0.59606 -1.00416 -0.24615 -0.15005
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00887 -0.02255 0.03906 0.02860 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.18698 -0.08510 0.04192 0.09674 -0.07986
|
|
28 6D-2 -0.13586 0.04192 -0.13351 -0.16755 -0.04611
|
|
29 3 C 1S 0.00658 0.00327 0.00566 -0.05129 0.00000
|
|
30 2S 0.27199 0.44176 0.76514 0.48592 0.00000
|
|
31 3S -0.49272 -0.84760 -1.46809 -0.56231 0.00000
|
|
32 4PX 0.37357 -0.25666 -0.36245 0.33751 -0.29844
|
|
33 4PY -0.17675 -0.06609 -0.25666 0.19486 0.51692
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.81748 1.00416 1.75557 -0.42634 -0.08663
|
|
36 5PY 0.29967 0.59606 1.00416 -0.24615 0.15005
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00887 -0.02255 -0.03906 0.02860 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.18698 -0.08510 -0.04192 0.09674 0.07986
|
|
42 6D-2 0.13586 -0.04192 -0.13351 0.16755 -0.04611
|
|
43 4 N 1S -0.00764 0.00686 0.01187 0.03401 0.00000
|
|
44 2S 0.05318 -0.06475 -0.11215 -0.30403 0.00000
|
|
45 3S -0.63041 0.13160 0.22795 0.75451 0.00000
|
|
46 4PX -0.08920 0.01330 -0.09043 0.30847 0.16588
|
|
47 4PY -0.15432 -0.10579 0.01330 0.17810 -0.28732
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.07526 -0.05159 0.02999 -0.21315 0.25646
|
|
50 5PY 0.22097 0.08956 -0.05159 -0.12306 -0.44420
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.05479 0.00119 0.00207 -0.11058 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.01354 0.00223 0.01251 -0.00573 0.07726
|
|
56 6D-2 0.04318 0.01251 0.01667 -0.00992 -0.04460
|
|
57 5 N 1S 0.01528 -0.01371 0.00000 0.03401 0.00000
|
|
58 2S -0.10637 0.12950 0.00000 -0.30403 0.00000
|
|
59 3S 1.26082 -0.26321 0.00000 0.75451 0.00000
|
|
60 4PX 0.00000 0.00000 -0.11347 0.00000 -0.33176
|
|
61 4PY -0.30883 -0.08275 0.00000 -0.35620 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.11935 0.00000 -0.51292
|
|
64 5PY 0.35132 0.00021 0.00000 0.24612 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.10959 -0.00239 0.00000 -0.11058 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.06125 0.02390 0.00000 0.01145 0.00000
|
|
70 6D-2 0.00000 0.00000 -0.00499 0.00000 0.08921
|
|
71 6 N 1S -0.00764 0.00686 -0.01187 0.03401 0.00000
|
|
72 2S 0.05318 -0.06475 0.11215 -0.30403 0.00000
|
|
73 3S -0.63041 0.13160 -0.22795 0.75451 0.00000
|
|
74 4PX 0.08920 -0.01330 -0.09043 -0.30847 0.16588
|
|
75 4PY -0.15432 -0.10579 -0.01330 0.17810 0.28732
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.07526 0.05159 0.02999 0.21315 0.25646
|
|
78 5PY 0.22097 0.08956 0.05159 -0.12306 0.44420
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.05479 0.00119 -0.00207 -0.11058 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.01354 0.00223 -0.01251 -0.00573 -0.07726
|
|
84 6D-2 -0.04318 -0.01251 0.01667 0.00992 -0.04460
|
|
85 7 H 1S 0.12025 0.17007 0.29457 -0.05609 0.00000
|
|
86 2S -0.25359 0.96432 1.67025 -0.14991 0.00000
|
|
87 3PX -0.00921 0.08185 0.14322 -0.04842 -0.04026
|
|
88 3PY -0.06011 0.04871 0.08185 -0.02796 0.06973
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.24049 -0.34014 0.00000 -0.05609 0.00000
|
|
91 2S 0.50719 -1.92864 0.00000 -0.14991 0.00000
|
|
92 3PX 0.00000 0.00000 0.00145 0.00000 0.08052
|
|
93 3PY -0.07605 0.19048 0.00000 0.05591 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.12025 0.17007 -0.29457 -0.05609 0.00000
|
|
96 2S -0.25359 0.96432 -1.67025 -0.14991 0.00000
|
|
97 3PX 0.00921 -0.08185 0.14322 0.04842 -0.04026
|
|
98 3PY -0.06011 0.04871 -0.08185 -0.02796 -0.06973
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(A1')--V (E')--V (E')--V (A1')--V (E")--V
|
|
Eigenvalues -- 0.97023 1.04454 1.04454 1.05833 1.07508
|
|
1 1 C 1S -0.00561 0.00000 0.00523 -0.02451 0.00000
|
|
2 2S -0.28695 0.00000 -0.74065 -0.71860 0.00000
|
|
3 3S 1.74459 0.00000 2.02818 0.91304 0.00000
|
|
4 4PX 0.00000 -0.28784 0.00000 0.00000 0.00000
|
|
5 4PY -0.37688 0.00000 0.08118 -0.18423 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09140
|
|
7 5PX 0.00000 0.01381 0.00000 0.00000 0.00000
|
|
8 5PY 0.63537 0.00000 -0.14958 1.09934 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.46359
|
|
10 6D 0 -0.12007 0.00000 0.00912 0.13733 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.04956
|
|
13 6D+2 -0.12424 0.00000 0.23489 0.08808 0.00000
|
|
14 6D-2 0.00000 0.20939 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00561 0.00453 -0.00262 -0.02451 0.00000
|
|
16 2S -0.28695 -0.64142 0.37033 -0.71860 0.00000
|
|
17 3S 1.74459 1.75646 -1.01409 0.91304 0.00000
|
|
18 4PX -0.32638 -0.01108 -0.15979 -0.15954 0.00000
|
|
19 4PY 0.18844 -0.15979 -0.19559 0.09211 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.04570
|
|
21 5PX 0.55025 -0.10874 0.07075 0.95206 0.00000
|
|
22 5PY -0.31769 0.07075 -0.02704 -0.54967 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23180
|
|
24 6D 0 -0.12007 0.00790 -0.00456 0.13733 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.09149
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.10891
|
|
27 6D+2 0.06212 -0.01104 0.21576 -0.04404 0.00000
|
|
28 6D-2 -0.10759 0.22851 -0.01104 0.07628 0.00000
|
|
29 3 C 1S -0.00561 -0.00453 -0.00262 -0.02451 0.00000
|
|
30 2S -0.28695 0.64142 0.37033 -0.71860 0.00000
|
|
31 3S 1.74459 -1.75646 -1.01409 0.91304 0.00000
|
|
32 4PX 0.32638 -0.01108 0.15979 0.15954 0.00000
|
|
33 4PY 0.18844 0.15979 -0.19559 0.09211 0.00000
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.04570
|
|
35 5PX -0.55025 -0.10874 -0.07075 -0.95206 0.00000
|
|
36 5PY -0.31769 -0.07075 -0.02704 -0.54967 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23180
|
|
38 6D 0 -0.12007 -0.00790 -0.00456 0.13733 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.09149
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.10891
|
|
41 6D+2 0.06212 0.01104 0.21576 -0.04404 0.00000
|
|
42 6D-2 0.10759 0.22851 0.01104 -0.07628 0.00000
|
|
43 4 N 1S 0.02518 -0.03059 -0.01766 -0.02361 0.00000
|
|
44 2S -0.05607 0.12823 0.07404 0.10747 0.00000
|
|
45 3S -0.49574 -0.20428 -0.11794 0.29115 0.00000
|
|
46 4PX -0.31847 0.35285 0.02468 0.24302 0.00000
|
|
47 4PY -0.18387 0.02468 0.32434 0.14031 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.40350
|
|
49 5PX 0.46060 -0.95926 0.07468 -0.72662 0.00000
|
|
50 5PY 0.26593 0.07468 -1.04549 -0.41951 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 -0.57703
|
|
52 6D 0 -0.00374 0.08629 0.04982 0.05368 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02470
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00781
|
|
55 6D+2 0.00175 0.01826 -0.05564 0.00186 0.00000
|
|
56 6D-2 0.00303 -0.03456 0.01826 0.00323 0.00000
|
|
57 5 N 1S 0.02518 0.00000 0.03533 -0.02361 0.00000
|
|
58 2S -0.05607 0.00000 -0.14807 0.10747 0.00000
|
|
59 3S -0.49574 0.00000 0.23588 0.29115 0.00000
|
|
60 4PX 0.00000 0.31009 0.00000 0.00000 0.00000
|
|
61 4PY 0.36773 0.00000 0.36710 -0.28061 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.80699
|
|
63 5PX 0.00000 -1.08861 0.00000 0.00000 0.00000
|
|
64 5PY -0.53186 0.00000 -0.91614 0.83902 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 1.15406
|
|
66 6D 0 -0.00374 0.00000 -0.09964 0.05368 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.05060
|
|
69 6D+2 -0.00350 0.00000 -0.02401 -0.00372 0.00000
|
|
70 6D-2 0.00000 -0.06618 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.02518 0.03059 -0.01766 -0.02361 0.00000
|
|
72 2S -0.05607 -0.12823 0.07404 0.10747 0.00000
|
|
73 3S -0.49574 0.20428 -0.11794 0.29115 0.00000
|
|
74 4PX 0.31847 0.35285 -0.02468 -0.24302 0.00000
|
|
75 4PY -0.18387 -0.02468 0.32434 0.14031 0.00000
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.40350
|
|
77 5PX -0.46060 -0.95926 -0.07468 0.72662 0.00000
|
|
78 5PY 0.26593 -0.07468 -1.04549 -0.41951 0.00000
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 -0.57703
|
|
80 6D 0 -0.00374 -0.08629 0.04982 0.05368 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.02470
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00781
|
|
83 6D+2 0.00175 -0.01826 -0.05564 0.00186 0.00000
|
|
84 6D-2 -0.00303 -0.03456 -0.01826 -0.00323 0.00000
|
|
85 7 H 1S -0.18423 -0.10304 -0.05949 -0.11010 0.00000
|
|
86 2S -0.92808 0.23187 0.13387 -0.78200 0.00000
|
|
87 3PX -0.12517 0.04612 0.01513 -0.06411 0.00000
|
|
88 3PY -0.07227 0.01513 0.02865 -0.03701 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02346
|
|
90 8 H 1S -0.18423 0.00000 0.11898 -0.11010 0.00000
|
|
91 2S -0.92808 0.00000 -0.26775 -0.78200 0.00000
|
|
92 3PX 0.00000 0.01991 0.00000 0.00000 0.00000
|
|
93 3PY 0.14454 0.00000 0.05485 0.07403 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.04693
|
|
95 9 H 1S -0.18423 0.10304 -0.05949 -0.11010 0.00000
|
|
96 2S -0.92808 -0.23187 0.13387 -0.78200 0.00000
|
|
97 3PX 0.12517 0.04612 -0.01513 0.06411 0.00000
|
|
98 3PY -0.07227 -0.01513 0.02865 -0.03701 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02346
|
|
51 52 53 54 55
|
|
(E")--V (A2")--V (E')--V (E')--V (A2")--V
|
|
Eigenvalues -- 1.07508 1.10349 1.16657 1.16657 1.20731
|
|
1 1 C 1S 0.00000 0.00000 -0.01133 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.58897 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 4.63969 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.44537 0.00000
|
|
5 4PY 0.00000 0.00000 0.12219 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.03950 0.00000 0.00000 0.04686
|
|
7 5PX 0.00000 0.00000 0.00000 -1.62022 0.00000
|
|
8 5PY 0.00000 0.00000 -2.99560 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.10559 0.00000 0.00000 -0.64334
|
|
10 6D 0 0.00000 0.00000 -0.23843 0.00000 0.00000
|
|
11 6D+1 -0.16173 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.44519 0.00000 0.00000 0.10696
|
|
13 6D+2 0.00000 0.00000 0.12583 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.05725 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00567 -0.00982 0.00000
|
|
16 2S 0.00000 0.00000 0.29448 -0.51006 0.00000
|
|
17 3S 0.00000 0.00000 -2.31985 4.01809 0.00000
|
|
18 4PX 0.00000 0.00000 0.13994 0.20299 0.00000
|
|
19 4PY 0.00000 0.00000 0.36457 0.13994 0.00000
|
|
20 4PZ 0.07915 -0.03950 0.00000 0.00000 0.04686
|
|
21 5PX 0.00000 0.00000 0.59556 -2.65175 0.00000
|
|
22 5PY 0.00000 0.00000 -1.96406 0.59556 0.00000
|
|
23 5PZ -0.40148 -0.10559 0.00000 0.00000 -0.64334
|
|
24 6D 0 0.00000 0.00000 0.11921 -0.20649 0.00000
|
|
25 6D+1 -0.00326 0.38555 0.00000 0.00000 0.09263
|
|
26 6D-1 -0.09149 -0.22260 0.00000 0.00000 -0.05348
|
|
27 6D+2 0.00000 0.00000 -0.01148 -0.07927 0.00000
|
|
28 6D-2 0.00000 0.00000 -0.07927 0.08006 0.00000
|
|
29 3 C 1S 0.00000 0.00000 0.00567 0.00982 0.00000
|
|
30 2S 0.00000 0.00000 0.29448 0.51006 0.00000
|
|
31 3S 0.00000 0.00000 -2.31985 -4.01809 0.00000
|
|
32 4PX 0.00000 0.00000 -0.13994 0.20299 0.00000
|
|
33 4PY 0.00000 0.00000 0.36457 -0.13994 0.00000
|
|
34 4PZ -0.07915 -0.03950 0.00000 0.00000 0.04686
|
|
35 5PX 0.00000 0.00000 -0.59556 -2.65175 0.00000
|
|
36 5PY 0.00000 0.00000 -1.96406 -0.59556 0.00000
|
|
37 5PZ 0.40148 -0.10559 0.00000 0.00000 -0.64334
|
|
38 6D 0 0.00000 0.00000 0.11921 0.20649 0.00000
|
|
39 6D+1 -0.00326 -0.38555 0.00000 0.00000 -0.09263
|
|
40 6D-1 0.09149 -0.22260 0.00000 0.00000 -0.05348
|
|
41 6D+2 0.00000 0.00000 -0.01148 0.07927 0.00000
|
|
42 6D-2 0.00000 0.00000 0.07927 0.08006 0.00000
|
|
43 4 N 1S 0.00000 0.00000 0.02106 0.03648 0.00000
|
|
44 2S 0.00000 0.00000 -0.02507 -0.04342 0.00000
|
|
45 3S 0.00000 0.00000 -0.42547 -0.73694 0.00000
|
|
46 4PX 0.00000 0.00000 -0.32893 -0.11681 0.00000
|
|
47 4PY 0.00000 0.00000 0.26300 -0.32893 0.00000
|
|
48 4PZ -0.69888 0.11099 0.00000 0.00000 -0.57873
|
|
49 5PX 0.00000 0.00000 1.58059 0.68212 0.00000
|
|
50 5PY 0.00000 0.00000 -1.14299 1.58059 0.00000
|
|
51 5PZ 0.99944 0.17290 0.00000 0.00000 1.08980
|
|
52 6D 0 0.00000 0.00000 -0.00026 -0.00045 0.00000
|
|
53 6D+1 0.03633 0.09623 0.00000 0.00000 0.04403
|
|
54 6D-1 0.02470 0.05556 0.00000 0.00000 0.02542
|
|
55 6D+2 0.00000 0.00000 -0.08501 0.06305 0.00000
|
|
56 6D-2 0.00000 0.00000 0.06305 -0.01220 0.00000
|
|
57 5 N 1S 0.00000 0.00000 -0.04212 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 0.05014 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 0.85095 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.45291 0.00000
|
|
61 4PY 0.00000 0.00000 -0.30672 0.00000 0.00000
|
|
62 4PZ 0.00000 0.11099 0.00000 0.00000 -0.57873
|
|
63 5PX 0.00000 0.00000 0.00000 -2.05554 0.00000
|
|
64 5PY 0.00000 0.00000 1.59467 0.00000 0.00000
|
|
65 5PZ 0.00000 0.17290 0.00000 0.00000 1.08980
|
|
66 6D 0 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
67 6D+1 -0.00645 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 -0.11112 0.00000 0.00000 -0.05084
|
|
69 6D+2 0.00000 0.00000 0.02421 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.12141 0.00000
|
|
71 6 N 1S 0.00000 0.00000 0.02106 -0.03648 0.00000
|
|
72 2S 0.00000 0.00000 -0.02507 0.04342 0.00000
|
|
73 3S 0.00000 0.00000 -0.42547 0.73694 0.00000
|
|
74 4PX 0.00000 0.00000 0.32893 -0.11681 0.00000
|
|
75 4PY 0.00000 0.00000 0.26300 0.32893 0.00000
|
|
76 4PZ 0.69888 0.11099 0.00000 0.00000 -0.57873
|
|
77 5PX 0.00000 0.00000 -1.58059 0.68212 0.00000
|
|
78 5PY 0.00000 0.00000 -1.14299 -1.58059 0.00000
|
|
79 5PZ -0.99944 0.17290 0.00000 0.00000 1.08980
|
|
80 6D 0 0.00000 0.00000 -0.00026 0.00045 0.00000
|
|
81 6D+1 0.03633 -0.09623 0.00000 0.00000 -0.04403
|
|
82 6D-1 -0.02470 0.05556 0.00000 0.00000 0.02542
|
|
83 6D+2 0.00000 0.00000 -0.08501 -0.06305 0.00000
|
|
84 6D-2 0.00000 0.00000 -0.06305 -0.01220 0.00000
|
|
85 7 H 1S 0.00000 0.00000 -0.20506 -0.35517 0.00000
|
|
86 2S 0.00000 0.00000 -0.29933 -0.51846 0.00000
|
|
87 3PX 0.00000 0.00000 0.04617 0.09544 0.00000
|
|
88 3PY 0.00000 0.00000 0.04213 0.04617 0.00000
|
|
89 3PZ 0.04064 0.15508 0.00000 0.00000 -0.07730
|
|
90 8 H 1S 0.00000 0.00000 0.41011 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.59866 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.01547 0.00000
|
|
93 3PY 0.00000 0.00000 0.12209 0.00000 0.00000
|
|
94 3PZ 0.00000 0.15508 0.00000 0.00000 -0.07730
|
|
95 9 H 1S 0.00000 0.00000 -0.20506 0.35517 0.00000
|
|
96 2S 0.00000 0.00000 -0.29933 0.51846 0.00000
|
|
97 3PX 0.00000 0.00000 -0.04617 0.09544 0.00000
|
|
98 3PY 0.00000 0.00000 0.04213 -0.04617 0.00000
|
|
99 3PZ -0.04064 0.15508 0.00000 0.00000 -0.07730
|
|
56 57 58 59 60
|
|
(A1")--V (E")--V (E")--V (A2')--V (E')--V
|
|
Eigenvalues -- 1.23670 1.31016 1.31016 1.32114 1.37102
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.22281 0.29263
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.14319 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 2.66693 0.64691
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.43786 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.47898 0.12553 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.55614 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.37314 0.03579
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01434
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.33722
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -2.11829
|
|
18 4PX 0.00000 0.00000 0.00000 -0.11140 0.26278
|
|
19 4PY 0.00000 0.00000 0.00000 -0.19296 0.01723
|
|
20 4PZ 0.00000 0.12401 -0.07160 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -1.33346 -1.19272
|
|
22 5PY 0.00000 0.00000 0.00000 -2.30963 1.06211
|
|
23 5PZ 0.00000 -0.37919 0.21893 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.15869
|
|
25 6D+1 -0.23949 0.44849 -0.18646 0.00000 0.00000
|
|
26 6D-1 -0.41481 -0.18646 0.23318 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.32315 0.14239
|
|
28 6D-2 0.00000 0.00000 0.00000 0.18657 -0.21083
|
|
29 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.01434
|
|
30 2S 0.00000 0.00000 0.00000 0.00000 0.33722
|
|
31 3S 0.00000 0.00000 0.00000 0.00000 2.11829
|
|
32 4PX 0.00000 0.00000 0.00000 -0.11140 0.26278
|
|
33 4PY 0.00000 0.00000 0.00000 0.19296 -0.01723
|
|
34 4PZ 0.00000 -0.12401 -0.07160 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 -1.33346 -1.19272
|
|
36 5PY 0.00000 0.00000 0.00000 2.30963 -1.06211
|
|
37 5PZ 0.00000 0.37919 0.21893 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 0.00000 0.00000 -0.15869
|
|
39 6D+1 -0.23949 0.44849 0.18646 0.00000 0.00000
|
|
40 6D-1 0.41481 0.18646 0.23318 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 0.00000 -0.32315 -0.14239
|
|
42 6D-2 0.00000 0.00000 0.00000 0.18657 -0.21083
|
|
43 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.01131
|
|
44 2S 0.00000 0.00000 0.00000 0.00000 -0.41934
|
|
45 3S 0.00000 0.00000 0.00000 0.00000 0.18647
|
|
46 4PX 0.00000 0.00000 0.00000 -0.16808 0.15080
|
|
47 4PY 0.00000 0.00000 0.00000 0.29113 0.21876
|
|
48 4PZ 0.00000 0.00578 0.00333 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 1.24305 0.32629
|
|
50 5PY 0.00000 0.00000 0.00000 -2.15302 -1.06347
|
|
51 5PZ 0.00000 0.13020 0.07517 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.05469
|
|
53 6D+1 -0.07738 0.05615 0.06958 0.00000 0.00000
|
|
54 6D-1 0.13403 0.06958 -0.02419 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 0.00000 0.03326 0.01352
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.01920 -0.02240
|
|
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 0.33616 -0.22809
|
|
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00000 -0.00667 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 -2.48609 2.16827
|
|
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PZ 0.00000 0.00000 -0.15034 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6D+1 0.15477 -0.06436 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.09632 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.03841 -0.04583
|
|
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01131
|
|
72 2S 0.00000 0.00000 0.00000 0.00000 0.41934
|
|
73 3S 0.00000 0.00000 0.00000 0.00000 -0.18647
|
|
74 4PX 0.00000 0.00000 0.00000 -0.16808 0.15080
|
|
75 4PY 0.00000 0.00000 0.00000 -0.29113 -0.21876
|
|
76 4PZ 0.00000 -0.00578 0.00333 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 1.24305 0.32629
|
|
78 5PY 0.00000 0.00000 0.00000 2.15302 1.06347
|
|
79 5PZ 0.00000 -0.13020 0.07517 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05469
|
|
81 6D+1 -0.07738 0.05615 -0.06958 0.00000 0.00000
|
|
82 6D-1 -0.13403 -0.06958 -0.02419 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 -0.03326 -0.01352
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.01920 -0.02240
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.68859
|
|
86 2S 0.00000 0.00000 0.00000 0.00000 -0.76072
|
|
87 3PX 0.00000 0.00000 0.00000 0.04456 0.02309
|
|
88 3PY 0.00000 0.00000 0.00000 -0.07718 0.04407
|
|
89 3PZ 0.00000 -0.34078 -0.19675 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 -0.08912 -0.05324
|
|
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.39350 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.68859
|
|
96 2S 0.00000 0.00000 0.00000 0.00000 0.76072
|
|
97 3PX 0.00000 0.00000 0.00000 0.04456 0.02309
|
|
98 3PY 0.00000 0.00000 0.00000 0.07718 -0.04407
|
|
99 3PZ 0.00000 0.34078 -0.19675 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(E')--V (A1')--V (E")--V (E")--V (A1')--V
|
|
Eigenvalues -- 1.37102 1.53105 1.53565 1.53565 1.63804
|
|
1 1 C 1S 0.01656 -0.02245 0.00000 0.00000 0.02490
|
|
2 2S 0.38939 -0.44462 0.00000 0.00000 0.12866
|
|
3 3S 2.44599 -0.47276 0.00000 0.00000 -2.22855
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.25283 0.24916 0.00000 0.00000 0.12506
|
|
6 4PZ 0.00000 0.00000 0.00000 0.03139 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 1.80594 1.24461 0.00000 0.00000 0.59330
|
|
9 5PZ 0.00000 0.00000 0.00000 0.21363 0.00000
|
|
10 6D 0 -0.18323 -0.13575 0.00000 0.00000 0.52787
|
|
11 6D+1 0.00000 0.00000 0.72564 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.17010 0.00000
|
|
13 6D+2 0.29303 -0.45386 0.00000 0.00000 -0.19377
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00828 -0.02245 0.00000 0.00000 0.02490
|
|
16 2S -0.19469 -0.44462 0.00000 0.00000 0.12866
|
|
17 3S -1.22299 -0.47276 0.00000 0.00000 -2.22855
|
|
18 4PX -0.01723 0.21578 0.00000 0.00000 0.10830
|
|
19 4PY -0.28268 -0.12458 0.00000 0.00000 -0.06253
|
|
20 4PZ 0.00000 0.00000 0.02719 -0.01570 0.00000
|
|
21 5PX -1.06211 1.07786 0.00000 0.00000 0.51381
|
|
22 5PY -0.03370 -0.62230 0.00000 0.00000 -0.29665
|
|
23 5PZ 0.00000 0.00000 0.18501 -0.10682 0.00000
|
|
24 6D 0 0.09162 -0.13575 0.00000 0.00000 0.52787
|
|
25 6D+1 0.00000 0.00000 0.05384 0.38787 0.00000
|
|
26 6D-1 0.00000 0.00000 0.38787 0.50171 0.00000
|
|
27 6D+2 0.04641 0.22693 0.00000 0.00000 0.09689
|
|
28 6D-2 -0.14239 -0.39306 0.00000 0.00000 -0.16781
|
|
29 3 C 1S -0.00828 -0.02245 0.00000 0.00000 0.02490
|
|
30 2S -0.19469 -0.44462 0.00000 0.00000 0.12866
|
|
31 3S -1.22299 -0.47276 0.00000 0.00000 -2.22855
|
|
32 4PX 0.01723 -0.21578 0.00000 0.00000 -0.10830
|
|
33 4PY -0.28268 -0.12458 0.00000 0.00000 -0.06253
|
|
34 4PZ 0.00000 0.00000 -0.02719 -0.01570 0.00000
|
|
35 5PX 1.06211 -1.07786 0.00000 0.00000 -0.51381
|
|
36 5PY -0.03370 -0.62230 0.00000 0.00000 -0.29665
|
|
37 5PZ 0.00000 0.00000 -0.18501 -0.10682 0.00000
|
|
38 6D 0 0.09162 -0.13575 0.00000 0.00000 0.52787
|
|
39 6D+1 0.00000 0.00000 0.05384 -0.38787 0.00000
|
|
40 6D-1 0.00000 0.00000 -0.38787 0.50171 0.00000
|
|
41 6D+2 0.04641 0.22693 0.00000 0.00000 0.09689
|
|
42 6D-2 0.14239 0.39306 0.00000 0.00000 0.16781
|
|
43 4 N 1S -0.00653 -0.03966 0.00000 0.00000 -0.04246
|
|
44 2S 0.24211 -0.36948 0.00000 0.00000 -0.56765
|
|
45 3S -0.10766 1.88150 0.00000 0.00000 2.80425
|
|
46 4PX -0.21876 0.06273 0.00000 0.00000 -0.16186
|
|
47 4PY 0.10180 0.03622 0.00000 0.00000 -0.09345
|
|
48 4PZ 0.00000 0.00000 -0.23454 -0.13541 0.00000
|
|
49 5PX 1.06347 -0.81420 0.00000 0.00000 -0.62758
|
|
50 5PY -1.55427 -0.47008 0.00000 0.00000 -0.36234
|
|
51 5PZ 0.00000 0.00000 -0.28281 -0.16328 0.00000
|
|
52 6D 0 -0.03157 -0.06569 0.00000 0.00000 0.13618
|
|
53 6D+1 0.00000 0.00000 -0.21020 -0.00865 0.00000
|
|
54 6D-1 0.00000 0.00000 -0.00865 -0.20022 0.00000
|
|
55 6D+2 0.03802 0.03623 0.00000 0.00000 0.00809
|
|
56 6D-2 -0.01352 0.06276 0.00000 0.00000 0.01402
|
|
57 5 N 1S 0.01306 -0.03966 0.00000 0.00000 -0.04246
|
|
58 2S -0.48422 -0.36948 0.00000 0.00000 -0.56765
|
|
59 3S 0.21532 1.88150 0.00000 0.00000 2.80425
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.27710 -0.07244 0.00000 0.00000 0.18691
|
|
62 4PZ 0.00000 0.00000 0.00000 0.27082 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.28770 0.94015 0.00000 0.00000 0.72467
|
|
65 5PZ 0.00000 0.00000 0.00000 0.32656 0.00000
|
|
66 6D 0 0.06315 -0.06569 0.00000 0.00000 0.13618
|
|
67 6D+1 0.00000 0.00000 -0.19522 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 -0.21520 0.00000
|
|
69 6D+2 0.01460 -0.07247 0.00000 0.00000 -0.01619
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S -0.00653 -0.03966 0.00000 0.00000 -0.04246
|
|
72 2S 0.24211 -0.36948 0.00000 0.00000 -0.56765
|
|
73 3S -0.10766 1.88150 0.00000 0.00000 2.80425
|
|
74 4PX 0.21876 -0.06273 0.00000 0.00000 0.16186
|
|
75 4PY 0.10180 0.03622 0.00000 0.00000 -0.09345
|
|
76 4PZ 0.00000 0.00000 0.23454 -0.13541 0.00000
|
|
77 5PX -1.06347 0.81420 0.00000 0.00000 0.62758
|
|
78 5PY -1.55427 -0.47008 0.00000 0.00000 -0.36234
|
|
79 5PZ 0.00000 0.00000 0.28281 -0.16328 0.00000
|
|
80 6D 0 -0.03157 -0.06569 0.00000 0.00000 0.13618
|
|
81 6D+1 0.00000 0.00000 -0.21020 0.00865 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00865 -0.20022 0.00000
|
|
83 6D+2 0.03802 0.03623 0.00000 0.00000 0.00809
|
|
84 6D-2 0.01352 -0.06276 0.00000 0.00000 -0.01402
|
|
85 7 H 1S 0.39756 -0.76393 0.00000 0.00000 0.22036
|
|
86 2S 0.43920 -0.28356 0.00000 0.00000 0.04738
|
|
87 3PX -0.04407 0.07706 0.00000 0.00000 0.00167
|
|
88 3PY 0.02779 0.04449 0.00000 0.00000 0.00096
|
|
89 3PZ 0.00000 0.00000 -0.02643 -0.01526 0.00000
|
|
90 8 H 1S -0.79512 -0.76393 0.00000 0.00000 0.22036
|
|
91 2S -0.87841 -0.28356 0.00000 0.00000 0.04738
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.04854 -0.08898 0.00000 0.00000 -0.00192
|
|
94 3PZ 0.00000 0.00000 0.00000 0.03052 0.00000
|
|
95 9 H 1S 0.39756 -0.76393 0.00000 0.00000 0.22036
|
|
96 2S 0.43920 -0.28356 0.00000 0.00000 0.04738
|
|
97 3PX 0.04407 -0.07706 0.00000 0.00000 -0.00167
|
|
98 3PY 0.02779 0.04449 0.00000 0.00000 0.00096
|
|
99 3PZ 0.00000 0.00000 0.02643 -0.01526 0.00000
|
|
66 67 68 69 70
|
|
(E')--V (E')--V (A2')--V (E')--V (E')--V
|
|
Eigenvalues -- 1.72438 1.72438 1.77403 1.79367 1.79367
|
|
1 1 C 1S 0.00000 -0.02729 0.00000 0.00000 -0.01924
|
|
2 2S 0.00000 -0.30492 0.00000 0.00000 0.05449
|
|
3 3S 0.00000 1.42223 0.00000 0.00000 0.62181
|
|
4 4PX -0.17690 0.00000 -0.11136 -0.36368 0.00000
|
|
5 4PY 0.00000 0.08194 0.00000 0.00000 -0.10619
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.57641 0.00000 -0.26778 -1.99194 0.00000
|
|
8 5PY 0.00000 -1.73159 0.00000 0.00000 -0.59347
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.04041 0.00000 0.00000 -0.06997
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.10194 0.00000 0.00000 0.16794
|
|
14 6D-2 0.24007 0.00000 0.21256 0.54775 0.00000
|
|
15 2 C 1S 0.02363 0.01364 0.00000 0.01667 0.00962
|
|
16 2S 0.26407 0.15246 0.00000 -0.04719 -0.02724
|
|
17 3S -1.23168 -0.71111 0.00000 -0.53851 -0.31091
|
|
18 4PX -0.10568 0.04112 0.05568 -0.01128 0.20346
|
|
19 4PY -0.04112 0.15316 0.09644 -0.20346 0.24621
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 1.15459 0.99939 0.13389 -0.05289 1.11952
|
|
22 5PY -0.99939 -0.00059 0.23190 -1.11952 1.34559
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.03499 0.02020 0.00000 0.06059 0.03498
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.05981 -0.20554 -0.18409 0.30990 -0.36883
|
|
28 6D-2 0.13648 -0.05981 -0.10628 0.01099 -0.30990
|
|
29 3 C 1S -0.02363 0.01364 0.00000 -0.01667 0.00962
|
|
30 2S -0.26407 0.15246 0.00000 0.04719 -0.02724
|
|
31 3S 1.23168 -0.71111 0.00000 0.53851 -0.31091
|
|
32 4PX -0.10568 -0.04112 0.05568 -0.01128 -0.20346
|
|
33 4PY 0.04112 0.15316 -0.09644 0.20346 0.24621
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 1.15459 -0.99939 0.13389 -0.05289 -1.11952
|
|
36 5PY 0.99939 -0.00059 -0.23190 1.11952 1.34559
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.03499 0.02020 0.00000 -0.06059 0.03498
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.05981 -0.20554 0.18409 -0.30990 -0.36883
|
|
42 6D-2 0.13648 0.05981 -0.10628 0.01099 0.30990
|
|
43 4 N 1S -0.02082 0.01202 0.00000 -0.05531 0.03193
|
|
44 2S -1.02590 0.59230 0.00000 -0.58467 0.33756
|
|
45 3S 2.66908 -1.54100 0.00000 3.28907 -1.89895
|
|
46 4PX -0.04120 0.09687 -0.21580 -0.30286 0.18647
|
|
47 4PY -0.09687 -0.07066 0.37378 -0.18647 0.08754
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.66706 0.19816 0.18352 -0.38867 -0.03874
|
|
50 5PY -0.19816 0.43824 -0.31787 0.03874 0.43340
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.16957 -0.09790 0.00000 0.05948 -0.03434
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.08058 -0.01348 -0.00357 0.01651 -0.05011
|
|
56 6D-2 -0.07956 0.08058 0.00206 0.06918 -0.01651
|
|
57 5 N 1S 0.00000 -0.02404 0.00000 0.00000 -0.06387
|
|
58 2S 0.00000 -1.18460 0.00000 0.00000 -0.67512
|
|
59 3S 0.00000 3.08199 0.00000 0.00000 3.79790
|
|
60 4PX 0.12659 0.00000 0.43160 0.02012 0.00000
|
|
61 4PY 0.00000 0.09713 0.00000 0.00000 0.41052
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -0.32383 0.00000 -0.36704 -0.45576 0.00000
|
|
64 5PY 0.00000 0.78146 0.00000 0.00000 0.36630
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.19581 0.00000 0.00000 0.06868
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.12608 0.00000 0.00000 -0.07871
|
|
70 6D-2 0.06001 0.00000 -0.00412 0.04058 0.00000
|
|
71 6 N 1S 0.02082 0.01202 0.00000 0.05531 0.03193
|
|
72 2S 1.02590 0.59230 0.00000 0.58467 0.33756
|
|
73 3S -2.66908 -1.54100 0.00000 -3.28907 -1.89895
|
|
74 4PX -0.04120 -0.09687 -0.21580 -0.30286 -0.18647
|
|
75 4PY 0.09687 -0.07066 -0.37378 0.18647 0.08754
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.66706 -0.19816 0.18352 -0.38867 0.03874
|
|
78 5PY 0.19816 0.43824 0.31787 -0.03874 0.43340
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 -0.16957 -0.09790 0.00000 -0.05948 -0.03434
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.08058 -0.01348 0.00357 -0.01651 -0.05011
|
|
84 6D-2 -0.07956 -0.08058 0.00206 0.06918 0.01651
|
|
85 7 H 1S 0.13660 -0.07887 0.00000 0.12608 -0.07279
|
|
86 2S 0.48227 -0.27844 0.00000 0.08579 -0.04953
|
|
87 3PX -0.16591 -0.21116 -0.24612 0.06525 0.28452
|
|
88 3PY 0.21116 0.40973 0.42630 -0.28452 -0.39379
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.15774 0.00000 0.00000 0.14559
|
|
91 2S 0.00000 0.55688 0.00000 0.00000 0.09906
|
|
92 3PX -0.53165 0.00000 0.49224 0.55806 0.00000
|
|
93 3PY 0.00000 0.04399 0.00000 0.00000 0.09902
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.13660 -0.07887 0.00000 -0.12608 -0.07279
|
|
96 2S -0.48227 -0.27844 0.00000 -0.08579 -0.04953
|
|
97 3PX -0.16591 0.21116 -0.24612 0.06525 -0.28452
|
|
98 3PY -0.21116 0.40973 -0.42630 0.28452 -0.39379
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(A2")--V (E')--V (E')--V (E")--V (E")--V
|
|
Eigenvalues -- 1.90141 1.92982 1.92982 1.99833 1.99833
|
|
1 1 C 1S 0.00000 0.00000 -0.03660 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.43097 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.50898 0.00000 0.00000
|
|
4 4PX 0.00000 0.11785 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.08352 0.00000 0.00000
|
|
6 4PZ -0.13963 0.00000 0.00000 0.00000 -0.18435
|
|
7 5PX 0.00000 -0.04187 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.13325 0.00000 0.00000
|
|
9 5PZ -0.38604 0.00000 0.00000 0.00000 -0.30568
|
|
10 6D 0 0.00000 0.00000 -0.52476 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.26866 0.00000
|
|
12 6D-1 -0.28919 0.00000 0.00000 0.00000 -0.56219
|
|
13 6D+2 0.00000 0.00000 -0.35051 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.12284 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.03169 0.01830 0.00000 0.00000
|
|
16 2S 0.00000 -0.37323 0.21548 0.00000 0.00000
|
|
17 3S 0.00000 1.30681 -0.75449 0.00000 0.00000
|
|
18 4PX 0.00000 -0.03317 0.08719 0.00000 0.00000
|
|
19 4PY 0.00000 0.08719 0.06751 0.00000 0.00000
|
|
20 4PZ -0.13963 0.00000 0.00000 0.15965 0.09218
|
|
21 5PX 0.00000 0.08947 -0.07583 0.00000 0.00000
|
|
22 5PY 0.00000 -0.07583 0.00191 0.00000 0.00000
|
|
23 5PZ -0.38604 0.00000 0.00000 0.26473 0.15284
|
|
24 6D 0 0.00000 -0.45445 0.26238 0.00000 0.00000
|
|
25 6D+1 -0.25045 0.00000 0.00000 0.48881 0.12710
|
|
26 6D-1 0.14459 0.00000 0.00000 -0.12710 -0.34204
|
|
27 6D+2 0.00000 0.09858 -0.17976 0.00000 0.00000
|
|
28 6D-2 0.00000 -0.29359 0.09858 0.00000 0.00000
|
|
29 3 C 1S 0.00000 0.03169 0.01830 0.00000 0.00000
|
|
30 2S 0.00000 0.37323 0.21548 0.00000 0.00000
|
|
31 3S 0.00000 -1.30681 -0.75449 0.00000 0.00000
|
|
32 4PX 0.00000 -0.03317 -0.08719 0.00000 0.00000
|
|
33 4PY 0.00000 -0.08719 0.06751 0.00000 0.00000
|
|
34 4PZ -0.13963 0.00000 0.00000 -0.15965 0.09218
|
|
35 5PX 0.00000 0.08947 0.07583 0.00000 0.00000
|
|
36 5PY 0.00000 0.07583 0.00191 0.00000 0.00000
|
|
37 5PZ -0.38604 0.00000 0.00000 -0.26473 0.15284
|
|
38 6D 0 0.00000 0.45445 0.26238 0.00000 0.00000
|
|
39 6D+1 0.25045 0.00000 0.00000 0.48881 -0.12710
|
|
40 6D-1 0.14459 0.00000 0.00000 0.12710 -0.34204
|
|
41 6D+2 0.00000 -0.09858 -0.17976 0.00000 0.00000
|
|
42 6D-2 0.00000 -0.29359 -0.09858 0.00000 0.00000
|
|
43 4 N 1S 0.00000 0.00942 0.00544 0.00000 0.00000
|
|
44 2S 0.00000 -0.24382 -0.14077 0.00000 0.00000
|
|
45 3S 0.00000 -0.12844 -0.07415 0.00000 0.00000
|
|
46 4PX 0.00000 0.34337 0.05123 0.00000 0.00000
|
|
47 4PY 0.00000 0.05123 0.28422 0.00000 0.00000
|
|
48 4PZ -0.16638 0.00000 0.00000 0.06042 -0.03489
|
|
49 5PX 0.00000 -0.39261 0.19119 0.00000 0.00000
|
|
50 5PY 0.00000 0.19119 -0.61339 0.00000 0.00000
|
|
51 5PZ 0.40408 0.00000 0.00000 -0.25406 0.14668
|
|
52 6D 0 0.00000 -0.06338 -0.03660 0.00000 0.00000
|
|
53 6D+1 -0.13029 0.00000 0.00000 0.18879 -0.13922
|
|
54 6D-1 -0.07523 0.00000 0.00000 0.13922 -0.02804
|
|
55 6D+2 0.00000 0.14144 0.01522 0.00000 0.00000
|
|
56 6D-2 0.00000 0.17854 0.14144 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 -0.01088 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 0.28154 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 0.14831 0.00000 0.00000
|
|
60 4PX 0.00000 0.25464 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 0.37295 0.00000 0.00000
|
|
62 4PZ -0.16638 0.00000 0.00000 0.00000 0.06977
|
|
63 5PX 0.00000 -0.72377 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 -0.28223 0.00000 0.00000
|
|
65 5PZ 0.40408 0.00000 0.00000 0.00000 -0.29337
|
|
66 6D 0 0.00000 0.00000 0.07319 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 -0.05234 0.00000
|
|
68 6D-1 0.15045 0.00000 0.00000 0.00000 -0.26917
|
|
69 6D+2 0.00000 0.00000 0.26020 0.00000 0.00000
|
|
70 6D-2 0.00000 -0.06644 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 -0.00942 0.00544 0.00000 0.00000
|
|
72 2S 0.00000 0.24382 -0.14077 0.00000 0.00000
|
|
73 3S 0.00000 0.12844 -0.07415 0.00000 0.00000
|
|
74 4PX 0.00000 0.34337 -0.05123 0.00000 0.00000
|
|
75 4PY 0.00000 -0.05123 0.28422 0.00000 0.00000
|
|
76 4PZ -0.16638 0.00000 0.00000 -0.06042 -0.03489
|
|
77 5PX 0.00000 -0.39261 -0.19119 0.00000 0.00000
|
|
78 5PY 0.00000 -0.19119 -0.61339 0.00000 0.00000
|
|
79 5PZ 0.40408 0.00000 0.00000 0.25406 0.14668
|
|
80 6D 0 0.00000 0.06338 -0.03660 0.00000 0.00000
|
|
81 6D+1 0.13029 0.00000 0.00000 0.18879 0.13922
|
|
82 6D-1 -0.07523 0.00000 0.00000 -0.13922 -0.02804
|
|
83 6D+2 0.00000 -0.14144 0.01522 0.00000 0.00000
|
|
84 6D-2 0.00000 0.17854 -0.14144 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.51005 0.29448 0.00000 0.00000
|
|
86 2S 0.00000 -0.01846 -0.01066 0.00000 0.00000
|
|
87 3PX 0.00000 -0.27420 -0.12340 0.00000 0.00000
|
|
88 3PY 0.00000 -0.12340 -0.13171 0.00000 0.00000
|
|
89 3PZ 0.64231 0.00000 0.00000 0.73711 -0.42557
|
|
90 8 H 1S 0.00000 0.00000 -0.58896 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.02131 0.00000 0.00000
|
|
92 3PX 0.00000 -0.06046 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.34544 0.00000 0.00000
|
|
94 3PZ 0.64231 0.00000 0.00000 0.00000 0.85114
|
|
95 9 H 1S 0.00000 -0.51005 0.29448 0.00000 0.00000
|
|
96 2S 0.00000 0.01846 -0.01066 0.00000 0.00000
|
|
97 3PX 0.00000 -0.27420 0.12340 0.00000 0.00000
|
|
98 3PY 0.00000 0.12340 -0.13171 0.00000 0.00000
|
|
99 3PZ 0.64231 0.00000 0.00000 -0.73711 -0.42557
|
|
76 77 78 79 80
|
|
(A1')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 2.04583 2.16873 2.16873 2.39645 2.39645
|
|
1 1 C 1S -0.02534 0.00000 -0.09824 0.00000 -0.04423
|
|
2 2S -0.18926 0.00000 -0.79049 0.00000 0.51075
|
|
3 3S -1.03086 0.00000 2.91919 0.00000 1.71641
|
|
4 4PX 0.00000 -0.19560 0.00000 -0.04853 0.00000
|
|
5 4PY 0.11870 0.00000 -0.04399 0.00000 0.17408
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -0.34141 0.00000 -0.85231 0.00000
|
|
8 5PY 0.47545 0.00000 -2.39793 0.00000 0.18875
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.28491 0.00000 -0.85216 0.00000 -0.50421
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.17825 0.00000 0.30943 0.00000 0.49660
|
|
14 6D-2 0.00000 0.34197 0.00000 -0.42907 0.00000
|
|
15 2 C 1S -0.02534 -0.08508 0.04912 -0.03831 0.02212
|
|
16 2S -0.18926 -0.68458 0.39525 0.44232 -0.25537
|
|
17 3S -1.03086 2.52809 -1.45959 1.48646 -0.85821
|
|
18 4PX 0.10279 -0.08189 -0.06565 0.11843 -0.09639
|
|
19 4PY -0.05935 -0.06565 -0.15770 -0.09639 0.00712
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.41175 -1.88380 0.89050 -0.07151 -0.45079
|
|
22 5PY -0.23773 0.89050 -0.85554 -0.45079 -0.59204
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.28491 -0.73799 0.42608 -0.43666 0.25210
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.08912 0.01409 0.33384 -0.40083 -0.19765
|
|
28 6D-2 0.15437 0.31757 0.01409 0.26519 -0.40083
|
|
29 3 C 1S -0.02534 0.08508 0.04912 0.03831 0.02212
|
|
30 2S -0.18926 0.68458 0.39525 -0.44232 -0.25537
|
|
31 3S -1.03086 -2.52809 -1.45959 -1.48646 -0.85821
|
|
32 4PX -0.10279 -0.08189 0.06565 0.11843 0.09639
|
|
33 4PY -0.05935 0.06565 -0.15770 0.09639 0.00712
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.41175 -1.88380 -0.89050 -0.07151 0.45079
|
|
36 5PY -0.23773 -0.89050 -0.85554 0.45079 -0.59204
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.28491 0.73799 0.42608 0.43666 0.25210
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.08912 -0.01409 0.33384 0.40083 -0.19765
|
|
42 6D-2 -0.15437 0.31757 -0.01409 0.26519 0.40083
|
|
43 4 N 1S -0.02291 0.00762 0.00440 -0.00178 -0.00103
|
|
44 2S -1.05509 0.14301 0.08257 -0.79627 -0.45972
|
|
45 3S 2.01415 -1.09106 -0.62992 0.88433 0.51057
|
|
46 4PX 0.12663 -0.23781 0.25136 0.19757 0.24732
|
|
47 4PY 0.07311 0.25136 -0.52806 0.24732 -0.08802
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.64002 0.29804 0.42615 -0.42805 0.47245
|
|
50 5PY -0.36952 0.42615 -0.19403 0.47245 -0.97359
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.13445 -0.03813 -0.02202 0.03366 0.01943
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.10176 -0.08919 -0.14544 0.21932 -0.10638
|
|
56 6D-2 -0.17625 -0.24844 -0.08919 0.14687 0.21932
|
|
57 5 N 1S -0.02291 0.00000 -0.00880 0.00000 0.00206
|
|
58 2S -1.05509 0.00000 -0.16514 0.00000 0.91945
|
|
59 3S 2.01415 0.00000 1.25985 0.00000 -1.02113
|
|
60 4PX 0.00000 -0.67318 0.00000 -0.23081 0.00000
|
|
61 4PY -0.14622 0.00000 -0.09269 0.00000 0.34036
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 -0.44006 0.00000 -1.24636 0.00000
|
|
64 5PY 0.73904 0.00000 0.54408 0.00000 -0.15528
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.13445 0.00000 0.04403 0.00000 -0.03886
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.20351 0.00000 -0.29993 0.00000 0.27350
|
|
70 6D-2 0.00000 -0.09395 0.00000 -0.23301 0.00000
|
|
71 6 N 1S -0.02291 -0.00762 0.00440 0.00178 -0.00103
|
|
72 2S -1.05509 -0.14301 0.08257 0.79627 -0.45972
|
|
73 3S 2.01415 1.09106 -0.62992 -0.88433 0.51057
|
|
74 4PX -0.12663 -0.23781 -0.25136 0.19757 -0.24732
|
|
75 4PY 0.07311 -0.25136 -0.52806 -0.24732 -0.08802
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.64002 0.29804 -0.42615 -0.42805 -0.47245
|
|
78 5PY -0.36952 -0.42615 -0.19403 -0.47245 -0.97359
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.13445 0.03813 -0.02202 -0.03366 0.01943
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.10176 0.08919 -0.14544 -0.21932 -0.10638
|
|
84 6D-2 0.17625 -0.24844 0.08919 0.14687 -0.21932
|
|
85 7 H 1S 0.01337 -0.15880 -0.09168 0.30558 0.17643
|
|
86 2S -0.10998 -0.58971 -0.34047 0.36370 0.20998
|
|
87 3PX -0.08970 -0.06522 -0.00597 0.52298 0.06986
|
|
88 3PY -0.05179 -0.00597 -0.05833 0.06986 0.44232
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.01337 0.00000 0.18336 0.00000 -0.35286
|
|
91 2S -0.10998 0.00000 0.68093 0.00000 -0.41997
|
|
92 3PX 0.00000 -0.05489 0.00000 0.40199 0.00000
|
|
93 3PY 0.10357 0.00000 -0.06867 0.00000 0.56331
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.01337 0.15880 -0.09168 -0.30558 0.17643
|
|
96 2S -0.10998 0.58971 -0.34047 -0.36370 0.20998
|
|
97 3PX 0.08970 -0.06522 0.00597 0.52298 -0.06986
|
|
98 3PY -0.05179 0.00597 -0.05833 -0.06986 0.44232
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(E")--V (E")--V (A1')--V (A2')--V (E")--V
|
|
Eigenvalues -- 2.41575 2.41575 2.47070 2.51340 2.53956
|
|
1 1 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.05128 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.12862 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.37111 0.00000
|
|
5 4PY 0.00000 0.00000 0.70151 0.00000 0.00000
|
|
6 4PZ 0.00000 0.16228 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -1.91878 0.00000
|
|
8 5PY 0.00000 0.00000 0.50945 0.00000 0.00000
|
|
9 5PZ 0.00000 0.23618 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.04579 0.00000 0.00000
|
|
11 6D+1 -0.02845 0.00000 0.00000 0.00000 0.70836
|
|
12 6D-1 0.00000 -0.55920 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.23875 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.55507 0.00000
|
|
15 2 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000
|
|
16 2S 0.00000 0.00000 0.05128 0.00000 0.00000
|
|
17 3S 0.00000 0.00000 -0.12862 0.00000 0.00000
|
|
18 4PX 0.00000 0.00000 0.60752 0.18556 0.00000
|
|
19 4PY 0.00000 0.00000 -0.35075 0.32139 0.00000
|
|
20 4PZ -0.14053 -0.08114 0.00000 0.00000 -0.11338
|
|
21 5PX 0.00000 0.00000 0.44120 0.95939 0.00000
|
|
22 5PY 0.00000 0.00000 -0.25473 1.66172 0.00000
|
|
23 5PZ -0.20454 -0.11809 0.00000 0.00000 0.02770
|
|
24 6D 0 0.00000 0.00000 0.04579 0.00000 0.00000
|
|
25 6D+1 0.41229 0.25446 0.00000 0.00000 0.02993
|
|
26 6D-1 -0.25446 -0.11846 0.00000 0.00000 0.39169
|
|
27 6D+2 0.00000 0.00000 0.11938 0.48070 0.00000
|
|
28 6D-2 0.00000 0.00000 -0.20676 0.27753 0.00000
|
|
29 3 C 1S 0.00000 0.00000 -0.00239 0.00000 0.00000
|
|
30 2S 0.00000 0.00000 0.05128 0.00000 0.00000
|
|
31 3S 0.00000 0.00000 -0.12862 0.00000 0.00000
|
|
32 4PX 0.00000 0.00000 -0.60752 0.18556 0.00000
|
|
33 4PY 0.00000 0.00000 -0.35075 -0.32139 0.00000
|
|
34 4PZ 0.14053 -0.08114 0.00000 0.00000 0.11338
|
|
35 5PX 0.00000 0.00000 -0.44120 0.95939 0.00000
|
|
36 5PY 0.00000 0.00000 -0.25473 -1.66172 0.00000
|
|
37 5PZ 0.20454 -0.11809 0.00000 0.00000 -0.02770
|
|
38 6D 0 0.00000 0.00000 0.04579 0.00000 0.00000
|
|
39 6D+1 0.41229 -0.25446 0.00000 0.00000 0.02993
|
|
40 6D-1 0.25446 -0.11846 0.00000 0.00000 -0.39169
|
|
41 6D+2 0.00000 0.00000 0.11938 -0.48070 0.00000
|
|
42 6D-2 0.00000 0.00000 0.20676 0.27753 0.00000
|
|
43 4 N 1S 0.00000 0.00000 -0.02241 0.00000 0.00000
|
|
44 2S 0.00000 0.00000 -0.18660 0.00000 0.00000
|
|
45 3S 0.00000 0.00000 0.99837 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 -0.06273 0.22336 0.00000
|
|
47 4PY 0.00000 0.00000 -0.03621 -0.38687 0.00000
|
|
48 4PZ -0.04067 0.02348 0.00000 0.00000 -0.08834
|
|
49 5PX 0.00000 0.00000 -0.35223 -1.03808 0.00000
|
|
50 5PY 0.00000 0.00000 -0.20336 1.79800 0.00000
|
|
51 5PZ 0.25061 -0.14469 0.00000 0.00000 -0.30887
|
|
52 6D 0 0.00000 0.00000 -0.35402 0.00000 0.00000
|
|
53 6D+1 -0.32192 0.51936 0.00000 0.00000 0.56975
|
|
54 6D-1 -0.51936 -0.27778 0.00000 0.00000 -0.06850
|
|
55 6D+2 0.00000 0.00000 0.02255 0.16195 0.00000
|
|
56 6D-2 0.00000 0.00000 0.03907 -0.09350 0.00000
|
|
57 5 N 1S 0.00000 0.00000 -0.02241 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 -0.18660 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 0.99837 0.00000 0.00000
|
|
60 4PX 0.00000 0.00000 0.00000 -0.44671 0.00000
|
|
61 4PY 0.00000 0.00000 0.07243 0.00000 0.00000
|
|
62 4PZ 0.00000 -0.04697 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 2.07615 0.00000
|
|
64 5PY 0.00000 0.00000 0.40672 0.00000 0.00000
|
|
65 5PZ 0.00000 0.28938 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.35402 0.00000 0.00000
|
|
67 6D+1 0.57763 0.00000 0.00000 0.00000 0.68840
|
|
68 6D-1 0.00000 0.62177 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 -0.04511 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.18700 0.00000
|
|
71 6 N 1S 0.00000 0.00000 -0.02241 0.00000 0.00000
|
|
72 2S 0.00000 0.00000 -0.18660 0.00000 0.00000
|
|
73 3S 0.00000 0.00000 0.99837 0.00000 0.00000
|
|
74 4PX 0.00000 0.00000 0.06273 0.22336 0.00000
|
|
75 4PY 0.00000 0.00000 -0.03621 0.38687 0.00000
|
|
76 4PZ 0.04067 0.02348 0.00000 0.00000 0.08834
|
|
77 5PX 0.00000 0.00000 0.35223 -1.03808 0.00000
|
|
78 5PY 0.00000 0.00000 -0.20336 -1.79800 0.00000
|
|
79 5PZ -0.25061 -0.14469 0.00000 0.00000 0.30887
|
|
80 6D 0 0.00000 0.00000 -0.35402 0.00000 0.00000
|
|
81 6D+1 -0.32192 -0.51936 0.00000 0.00000 0.56975
|
|
82 6D-1 0.51936 -0.27778 0.00000 0.00000 0.06850
|
|
83 6D+2 0.00000 0.00000 0.02255 -0.16195 0.00000
|
|
84 6D-2 0.00000 0.00000 -0.03907 -0.09350 0.00000
|
|
85 7 H 1S 0.00000 0.00000 -0.51830 0.00000 0.00000
|
|
86 2S 0.00000 0.00000 -0.38407 0.00000 0.00000
|
|
87 3PX 0.00000 0.00000 -0.63866 -0.27104 0.00000
|
|
88 3PY 0.00000 0.00000 -0.36873 0.46946 0.00000
|
|
89 3PZ 0.20728 -0.11967 0.00000 0.00000 -0.15950
|
|
90 8 H 1S 0.00000 0.00000 -0.51830 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 -0.38407 0.00000 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.54209 0.00000
|
|
93 3PY 0.00000 0.00000 0.73747 0.00000 0.00000
|
|
94 3PZ 0.00000 0.23934 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 -0.51830 0.00000 0.00000
|
|
96 2S 0.00000 0.00000 -0.38407 0.00000 0.00000
|
|
97 3PX 0.00000 0.00000 0.63866 -0.27104 0.00000
|
|
98 3PY 0.00000 0.00000 -0.36873 -0.46946 0.00000
|
|
99 3PZ -0.20728 -0.11967 0.00000 0.00000 0.15950
|
|
86 87 88 89 90
|
|
(E")--V (E')--V (E')--V (A2")--V (A1")--V
|
|
Eigenvalues -- 2.53956 2.56590 2.56590 2.67385 2.94809
|
|
1 1 C 1S 0.00000 0.00000 -0.00782 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.08529 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.23678 0.00000 0.00000
|
|
4 4PX 0.00000 -0.54120 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.62509 0.00000 0.00000
|
|
6 4PZ -0.13092 0.00000 0.00000 -0.13240 0.00000
|
|
7 5PX 0.00000 0.20409 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.73866 0.00000 0.00000
|
|
9 5PZ 0.03199 0.00000 0.00000 -0.21276 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.10609 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.58125
|
|
12 6D-1 -0.19621 0.00000 0.00000 0.46471 0.00000
|
|
13 6D+2 0.00000 0.00000 0.29131 0.00000 0.00000
|
|
14 6D-2 0.00000 0.71796 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00677 0.00391 0.00000 0.00000
|
|
16 2S 0.00000 -0.07386 -0.04264 0.00000 0.00000
|
|
17 3S 0.00000 -1.07108 -0.61839 0.00000 0.00000
|
|
18 4PX 0.00000 0.33352 0.50502 0.00000 0.00000
|
|
19 4PY 0.00000 -0.50502 0.24963 0.00000 0.00000
|
|
20 4PZ 0.06546 0.00000 0.00000 -0.13240 0.00000
|
|
21 5PX 0.00000 0.60502 0.23148 0.00000 0.00000
|
|
22 5PY 0.00000 -0.23148 -0.33774 0.00000 0.00000
|
|
23 5PZ -0.01599 0.00000 0.00000 -0.21276 0.00000
|
|
24 6D 0 0.00000 0.09187 0.05304 0.00000 0.00000
|
|
25 6D+1 0.39169 0.00000 0.00000 0.40245 0.29063
|
|
26 6D-1 0.48222 0.00000 0.00000 -0.23236 0.50338
|
|
27 6D+2 0.00000 0.43703 -0.46564 0.00000 0.00000
|
|
28 6D-2 0.00000 -0.03900 -0.43703 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.00677 0.00391 0.00000 0.00000
|
|
30 2S 0.00000 0.07386 -0.04264 0.00000 0.00000
|
|
31 3S 0.00000 1.07108 -0.61839 0.00000 0.00000
|
|
32 4PX 0.00000 0.33352 -0.50502 0.00000 0.00000
|
|
33 4PY 0.00000 0.50502 0.24963 0.00000 0.00000
|
|
34 4PZ 0.06546 0.00000 0.00000 -0.13240 0.00000
|
|
35 5PX 0.00000 0.60502 -0.23148 0.00000 0.00000
|
|
36 5PY 0.00000 0.23148 -0.33774 0.00000 0.00000
|
|
37 5PZ -0.01599 0.00000 0.00000 -0.21276 0.00000
|
|
38 6D 0 0.00000 -0.09187 0.05304 0.00000 0.00000
|
|
39 6D+1 -0.39169 0.00000 0.00000 -0.40245 0.29063
|
|
40 6D-1 0.48222 0.00000 0.00000 -0.23236 -0.50338
|
|
41 6D+2 0.00000 -0.43703 -0.46564 0.00000 0.00000
|
|
42 6D-2 0.00000 -0.03900 0.43703 0.00000 0.00000
|
|
43 4 N 1S 0.00000 -0.03935 0.02272 0.00000 0.00000
|
|
44 2S 0.00000 -0.14793 0.08541 0.00000 0.00000
|
|
45 3S 0.00000 1.37496 -0.79383 0.00000 0.00000
|
|
46 4PX 0.00000 -0.15855 0.07299 0.00000 0.00000
|
|
47 4PY 0.00000 -0.07299 0.07427 0.00000 0.00000
|
|
48 4PZ -0.05100 0.00000 0.00000 -0.02556 0.00000
|
|
49 5PX 0.00000 -0.60220 0.67246 0.00000 0.00000
|
|
50 5PY 0.00000 -0.67246 -0.17428 0.00000 0.00000
|
|
51 5PZ -0.17833 0.00000 0.00000 0.38091 0.00000
|
|
52 6D 0 0.00000 -0.64969 0.37510 0.00000 0.00000
|
|
53 6D+1 -0.06850 0.00000 0.00000 -0.54293 -0.36058
|
|
54 6D-1 0.64885 0.00000 0.00000 -0.31346 0.62454
|
|
55 6D+2 0.00000 0.07823 -0.03373 0.00000 0.00000
|
|
56 6D-2 0.00000 0.12406 -0.07823 0.00000 0.00000
|
|
57 5 N 1S 0.00000 0.00000 -0.04544 0.00000 0.00000
|
|
58 2S 0.00000 0.00000 -0.17082 0.00000 0.00000
|
|
59 3S 0.00000 0.00000 1.58767 0.00000 0.00000
|
|
60 4PX 0.00000 -0.03213 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 0.20070 0.00000 0.00000
|
|
62 4PZ 0.10201 0.00000 0.00000 -0.02556 0.00000
|
|
63 5PX 0.00000 0.56253 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 0.99044 0.00000 0.00000
|
|
65 5PZ 0.35666 0.00000 0.00000 0.38091 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.75020 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.72115
|
|
68 6D-1 0.53020 0.00000 0.00000 0.62692 0.00000
|
|
69 6D+2 0.00000 0.00000 -0.16922 0.00000 0.00000
|
|
70 6D-2 0.00000 -0.01143 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.03935 0.02272 0.00000 0.00000
|
|
72 2S 0.00000 0.14793 0.08541 0.00000 0.00000
|
|
73 3S 0.00000 -1.37496 -0.79383 0.00000 0.00000
|
|
74 4PX 0.00000 -0.15855 -0.07299 0.00000 0.00000
|
|
75 4PY 0.00000 0.07299 0.07427 0.00000 0.00000
|
|
76 4PZ -0.05100 0.00000 0.00000 -0.02556 0.00000
|
|
77 5PX 0.00000 -0.60220 -0.67246 0.00000 0.00000
|
|
78 5PY 0.00000 0.67246 -0.17428 0.00000 0.00000
|
|
79 5PZ -0.17833 0.00000 0.00000 0.38091 0.00000
|
|
80 6D 0 0.00000 0.64969 0.37510 0.00000 0.00000
|
|
81 6D+1 0.06850 0.00000 0.00000 0.54293 -0.36058
|
|
82 6D-1 0.64885 0.00000 0.00000 -0.31346 -0.62454
|
|
83 6D+2 0.00000 -0.07823 -0.03373 0.00000 0.00000
|
|
84 6D-2 0.00000 0.12406 0.07823 0.00000 0.00000
|
|
85 7 H 1S 0.00000 0.32497 -0.18762 0.00000 0.00000
|
|
86 2S 0.00000 0.24421 -0.14099 0.00000 0.00000
|
|
87 3PX 0.00000 0.26781 -0.38507 0.00000 0.00000
|
|
88 3PY 0.00000 0.38507 0.17683 0.00000 0.00000
|
|
89 3PZ -0.09209 0.00000 0.00000 -0.20632 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.37524 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.28198 0.00000 0.00000
|
|
92 3PX 0.00000 -0.39915 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.49014 0.00000 0.00000
|
|
94 3PZ 0.18417 0.00000 0.00000 -0.20632 0.00000
|
|
95 9 H 1S 0.00000 -0.32497 -0.18762 0.00000 0.00000
|
|
96 2S 0.00000 -0.24421 -0.14099 0.00000 0.00000
|
|
97 3PX 0.00000 0.26781 0.38507 0.00000 0.00000
|
|
98 3PY 0.00000 -0.38507 0.17683 0.00000 0.00000
|
|
99 3PZ -0.09209 0.00000 0.00000 -0.20632 0.00000
|
|
91 92 93 94 95
|
|
(E')--V (E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 2.95306 2.95306 3.03365 3.10946 3.10946
|
|
1 1 C 1S 0.00000 -0.02884 0.02059 0.00000 -0.02588
|
|
2 2S 0.00000 -0.06885 -0.83176 0.00000 0.80979
|
|
3 3S 0.00000 0.70208 -2.17193 0.00000 2.26725
|
|
4 4PX -0.67226 0.00000 0.00000 -0.18733 0.00000
|
|
5 4PY 0.00000 0.81355 -0.09348 0.00000 0.14854
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.79492 0.00000 0.00000 -0.31697 0.00000
|
|
8 5PY 0.00000 -0.05140 0.34030 0.00000 -0.24009
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.38247 0.52309 0.00000 -0.45707
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.61948 0.20636 0.00000 -0.70172
|
|
14 6D-2 0.08780 0.00000 0.00000 0.32684 0.00000
|
|
15 2 C 1S 0.02498 0.01442 0.02059 -0.02241 0.01294
|
|
16 2S 0.05963 0.03443 -0.83176 0.70130 -0.40490
|
|
17 3S -0.60802 -0.35104 -2.17193 1.96349 -1.13362
|
|
18 4PX -0.77822 -0.06118 -0.08096 0.06457 -0.14543
|
|
19 4PY 0.06118 0.70758 0.04674 -0.14543 -0.10336
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.16018 0.36647 0.29470 -0.25931 -0.03329
|
|
22 5PY -0.36647 0.58334 -0.17015 -0.03329 -0.29775
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.33123 0.19123 0.52309 -0.39583 0.22853
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.23022 -0.22072 -0.10318 0.44538 0.06970
|
|
28 6D-2 0.48656 0.23022 0.17872 -0.44458 0.44538
|
|
29 3 C 1S -0.02498 0.01442 0.02059 0.02241 0.01294
|
|
30 2S -0.05963 0.03443 -0.83176 -0.70130 -0.40490
|
|
31 3S 0.60802 -0.35104 -2.17193 -1.96349 -1.13362
|
|
32 4PX -0.77822 0.06118 0.08096 0.06457 0.14543
|
|
33 4PY -0.06118 0.70758 0.04674 0.14543 -0.10336
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.16018 -0.36647 -0.29470 -0.25931 0.03329
|
|
36 5PY 0.36647 0.58334 -0.17015 0.03329 -0.29775
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.33123 0.19123 0.52309 0.39583 0.22853
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.23022 -0.22072 -0.10318 -0.44538 0.06970
|
|
42 6D-2 0.48656 -0.23022 -0.17872 -0.44458 -0.44538
|
|
43 4 N 1S -0.04071 0.02350 -0.06800 0.02497 0.01442
|
|
44 2S -0.52520 0.30322 -0.62766 0.52204 0.30140
|
|
45 3S 1.78232 -1.02902 2.69136 -0.85313 -0.49255
|
|
46 4PX -0.04723 0.00573 -0.08165 -0.10308 -0.09563
|
|
47 4PY -0.00573 0.04062 -0.04714 -0.09563 0.00735
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.58555 -0.18327 -0.83050 0.16242 0.72569
|
|
50 5PY 0.18327 0.79718 -0.47949 0.72569 -0.67554
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.34391 0.19856 -0.56490 0.23028 0.13295
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.22165 0.52410 -0.07776 0.27193 -0.68213
|
|
56 6D-2 -0.26817 -0.22165 -0.13468 -0.36813 0.27193
|
|
57 5 N 1S 0.00000 -0.04701 -0.06800 0.00000 -0.02883
|
|
58 2S 0.00000 -0.60645 -0.62766 0.00000 -0.60280
|
|
59 3S 0.00000 2.05804 2.69136 0.00000 0.98511
|
|
60 4PX -0.03731 0.00000 0.00000 0.06256 0.00000
|
|
61 4PY 0.00000 0.05054 0.09429 0.00000 -0.15829
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -0.90299 0.00000 0.00000 -1.09452 0.00000
|
|
64 5PY 0.00000 0.47974 0.95898 0.00000 0.58139
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.39711 -0.56490 0.00000 -0.26590
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.14020 0.15551 0.00000 -0.21114
|
|
70 6D-2 -0.65207 0.00000 0.00000 -0.83912 0.00000
|
|
71 6 N 1S 0.04071 0.02350 -0.06800 -0.02497 0.01442
|
|
72 2S 0.52520 0.30322 -0.62766 -0.52204 0.30140
|
|
73 3S -1.78232 -1.02902 2.69136 0.85313 -0.49255
|
|
74 4PX -0.04723 -0.00573 0.08165 -0.10308 0.09563
|
|
75 4PY 0.00573 0.04062 -0.04714 0.09563 0.00735
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.58555 0.18327 0.83050 0.16242 -0.72569
|
|
78 5PY -0.18327 0.79718 -0.47949 -0.72569 -0.67554
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.34391 0.19856 -0.56490 -0.23028 0.13295
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.22165 0.52410 -0.07776 -0.27193 -0.68213
|
|
84 6D-2 -0.26817 0.22165 0.13468 -0.36813 -0.27193
|
|
85 7 H 1S -0.78436 0.45285 0.70854 0.83112 0.47985
|
|
86 2S -0.26138 0.15091 0.27963 0.16250 0.09382
|
|
87 3PX -0.62163 0.43016 0.54042 0.48568 0.35776
|
|
88 3PY -0.43016 0.12493 0.31201 0.35776 0.07257
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -0.90570 0.70854 0.00000 -0.95969
|
|
91 2S 0.00000 -0.30181 0.27963 0.00000 -0.18764
|
|
92 3PX 0.12343 0.00000 0.00000 -0.13398 0.00000
|
|
93 3PY 0.00000 0.86999 -0.62402 0.00000 0.69223
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.78436 0.45285 0.70854 -0.83112 0.47985
|
|
96 2S 0.26138 0.15091 0.27963 -0.16250 0.09382
|
|
97 3PX -0.62163 -0.43016 -0.54042 0.48568 -0.35776
|
|
98 3PY 0.43016 0.12493 0.31201 -0.35776 0.07257
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99
|
|
(A2')--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 3.25618 3.27445 3.27445 3.57941
|
|
1 1 C 1S 0.00000 0.00000 -0.02033 -0.03280
|
|
2 2S 0.00000 0.00000 0.16327 -0.07271
|
|
3 3S 0.00000 0.00000 0.61083 -0.05675
|
|
4 4PX -0.65443 -0.28931 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.47396 -0.19159
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.60963 -0.45595 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.58132 -0.05110
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 -0.08627 -0.15407
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.85600 1.04647
|
|
14 6D-2 0.73841 -0.68985 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.01760 0.01016 -0.03280
|
|
16 2S 0.00000 -0.14140 -0.08164 -0.07271
|
|
17 3S 0.00000 -0.52899 -0.30541 -0.05675
|
|
18 4PX 0.32722 0.28314 0.33050 -0.16592
|
|
19 4PY 0.56676 -0.33050 0.09849 0.09579
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.30481 0.32200 0.44915 -0.04425
|
|
22 5PY 0.52795 -0.44915 0.19663 0.02555
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.07471 0.04313 -0.15407
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.63948 0.07194 0.73139 -0.52323
|
|
28 6D-2 -0.36920 -0.81446 -0.07194 0.90627
|
|
29 3 C 1S 0.00000 -0.01760 0.01016 -0.03280
|
|
30 2S 0.00000 0.14140 -0.08164 -0.07271
|
|
31 3S 0.00000 0.52899 -0.30541 -0.05675
|
|
32 4PX 0.32722 0.28314 -0.33050 0.16592
|
|
33 4PY -0.56676 0.33050 0.09849 0.09579
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.30481 0.32200 -0.44915 0.04425
|
|
36 5PY -0.52795 0.44915 0.19663 0.02555
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 -0.07471 0.04313 -0.15407
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.63948 -0.07194 0.73139 -0.52323
|
|
42 6D-2 -0.36920 -0.81446 0.07194 -0.90627
|
|
43 4 N 1S 0.00000 -0.03585 0.02070 -0.00177
|
|
44 2S 0.00000 -0.52191 0.30133 -0.49749
|
|
45 3S 0.00000 1.41519 -0.81706 -0.05772
|
|
46 4PX -0.13721 0.23786 0.12585 0.11210
|
|
47 4PY 0.23766 -0.12585 -0.38318 0.06472
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.41200 -0.05002 0.16847 -0.26409
|
|
50 5PY 0.71360 -0.16847 -0.14451 -0.15247
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 -0.23502 0.13569 0.08755
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.72543 -0.51839 -0.03748 0.43446
|
|
56 6D-2 -0.41883 -0.56110 0.51839 0.75250
|
|
57 5 N 1S 0.00000 0.00000 -0.04139 -0.00177
|
|
58 2S 0.00000 0.00000 -0.60265 -0.49749
|
|
59 3S 0.00000 0.00000 1.63412 -0.05772
|
|
60 4PX 0.27443 0.45584 0.00000 0.00000
|
|
61 4PY 0.00000 0.00000 -0.16520 -0.12944
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.82400 0.24178 0.00000 0.00000
|
|
64 5PY 0.00000 0.00000 0.14728 0.30495
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.27138 0.08755
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.86040 -0.86891
|
|
70 6D-2 0.83766 0.33677 0.00000 0.00000
|
|
71 6 N 1S 0.00000 0.03585 0.02070 -0.00177
|
|
72 2S 0.00000 0.52191 0.30133 -0.49749
|
|
73 3S 0.00000 -1.41519 -0.81706 -0.05772
|
|
74 4PX -0.13721 0.23786 -0.12585 -0.11210
|
|
75 4PY -0.23766 0.12585 -0.38318 0.06472
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.41200 -0.05002 -0.16847 0.26409
|
|
78 5PY -0.71360 0.16847 -0.14451 -0.15247
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.23502 0.13569 0.08755
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.72543 0.51839 -0.03748 0.43446
|
|
84 6D-2 -0.41883 -0.56110 -0.51839 -0.75250
|
|
85 7 H 1S 0.00000 0.51547 -0.29761 0.53875
|
|
86 2S 0.00000 0.19851 -0.11461 0.04225
|
|
87 3PX 0.13380 0.41005 0.03919 0.27747
|
|
88 3PY -0.23176 -0.03919 -0.45530 0.16020
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.59521 0.53875
|
|
91 2S 0.00000 0.00000 0.22922 0.04225
|
|
92 3PX -0.26761 0.47792 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 -0.38742 -0.32040
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 -0.51547 -0.29761 0.53875
|
|
96 2S 0.00000 -0.19851 -0.11461 0.04225
|
|
97 3PX 0.13380 0.41005 -0.03919 -0.27747
|
|
98 3PY 0.23176 0.03919 -0.45530 0.16020
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06082
|
|
2 2S -0.11866 0.33146
|
|
3 3S -0.09445 0.19259 0.12452
|
|
4 4PX 0.00000 0.00000 0.00000 0.40453
|
|
5 4PY -0.00373 -0.00135 0.02721 0.00000 0.42238
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.03248 0.00000
|
|
8 5PY 0.00188 -0.00950 -0.00261 0.00000 0.15519
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00420 -0.01284 -0.00600 0.00000 0.01004
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00171 0.00293 0.00190 0.00000 -0.02651
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.04072 0.00000
|
|
15 2 C 1S -0.00270 0.00678 0.01567 0.01040 -0.00959
|
|
16 2S 0.00678 -0.01471 -0.02789 -0.02320 0.02574
|
|
17 3S 0.01567 -0.02789 -0.01862 -0.02838 0.04334
|
|
18 4PX -0.00311 0.01069 0.02334 0.01093 -0.00580
|
|
19 4PY 0.01380 -0.03296 -0.04625 -0.04709 0.04147
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.01279 0.02290 0.01828 0.02987 -0.01102
|
|
22 5PY 0.01389 -0.03036 -0.02316 -0.03710 0.03237
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00104 0.00200 0.00318 0.00058 0.00195
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00027 0.00022 0.00194 0.00122 0.00276
|
|
28 6D-2 0.00508 -0.01240 -0.00724 -0.02008 0.01550
|
|
29 3 C 1S -0.00270 0.00678 0.01567 -0.01040 -0.00959
|
|
30 2S 0.00678 -0.01471 -0.02789 0.02320 0.02574
|
|
31 3S 0.01567 -0.02789 -0.01862 0.02838 0.04334
|
|
32 4PX 0.00311 -0.01069 -0.02334 0.01093 0.00580
|
|
33 4PY 0.01380 -0.03296 -0.04625 0.04709 0.04147
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.01279 -0.02290 -0.01828 0.02987 0.01102
|
|
36 5PY 0.01389 -0.03036 -0.02316 0.03710 0.03237
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00104 0.00200 0.00318 -0.00058 0.00195
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.00027 0.00022 0.00194 -0.00122 0.00276
|
|
42 6D-2 -0.00508 0.01240 0.00724 -0.02008 -0.01550
|
|
43 4 N 1S 0.01248 -0.02013 0.00749 -0.05104 0.02935
|
|
44 2S -0.02144 0.03342 -0.00966 0.09982 -0.05826
|
|
45 3S -0.01183 -0.00208 -0.02926 0.09144 -0.05102
|
|
46 4PX 0.07110 -0.16603 -0.08711 -0.26261 0.15957
|
|
47 4PY -0.03184 0.06391 0.05940 0.13167 -0.05729
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.04144 -0.09183 -0.04820 -0.17088 0.07363
|
|
50 5PY -0.00320 0.00215 0.01123 0.05061 -0.02535
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00422 -0.00782 -0.00318 -0.00852 0.00338
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00596 0.01344 0.00848 0.01408 -0.01978
|
|
56 6D-2 0.00407 -0.00797 -0.00606 -0.01113 -0.00287
|
|
57 5 N 1S -0.00215 0.00516 0.00661 0.00000 -0.00593
|
|
58 2S 0.00594 -0.01054 -0.01186 0.00000 0.00994
|
|
59 3S -0.00801 0.00738 0.00200 0.00000 0.00959
|
|
60 4PX 0.00000 0.00000 0.00000 -0.02769 0.00000
|
|
61 4PY 0.00925 -0.02933 -0.03798 0.00000 0.03025
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 -0.02391 0.00000
|
|
64 5PY -0.00050 -0.00909 -0.01675 0.00000 0.01296
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00008 0.00010 0.00111 0.00000 -0.00006
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.00153 0.00384 0.00406 0.00000 -0.00479
|
|
70 6D-2 0.00000 0.00000 0.00000 -0.00227 0.00000
|
|
71 6 N 1S 0.01248 -0.02013 0.00749 0.05104 0.02935
|
|
72 2S -0.02144 0.03342 -0.00966 -0.09982 -0.05826
|
|
73 3S -0.01183 -0.00208 -0.02926 -0.09144 -0.05102
|
|
74 4PX -0.07110 0.16603 0.08711 -0.26261 -0.15957
|
|
75 4PY -0.03184 0.06391 0.05940 -0.13167 -0.05729
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.04144 0.09183 0.04820 -0.17088 -0.07363
|
|
78 5PY -0.00320 0.00215 0.01123 -0.05061 -0.02535
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00422 -0.00782 -0.00318 0.00852 0.00338
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00596 0.01344 0.00848 -0.01408 -0.01978
|
|
84 6D-2 -0.00407 0.00797 0.00606 -0.01113 0.00287
|
|
85 7 H 1S -0.00831 0.02307 0.02426 -0.04164 -0.02254
|
|
86 2S -0.00075 0.00452 0.00581 -0.01781 -0.01669
|
|
87 3PX -0.00003 -0.00008 0.00056 0.00061 0.00122
|
|
88 3PY -0.00063 0.00148 0.00088 -0.00148 -0.00042
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.08537 0.17852 0.12319 0.00000 0.34461
|
|
91 2S -0.01182 0.03005 0.02154 0.00000 0.09500
|
|
92 3PX 0.00000 0.00000 0.00000 0.00950 0.00000
|
|
93 3PY 0.01058 -0.02044 -0.01358 0.00000 -0.02570
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|
|
91 2S -0.00156 0.00000 0.00000 -0.00442 0.00000
|
|
92 3PX 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
93 3PY 0.00037 0.00000 0.00000 -0.00008 0.00000
|
|
94 3PZ 0.00000 -0.00335 0.00000 0.00000 -0.00319
|
|
95 9 H 1S 0.01601 0.00000 -0.03850 0.03522 0.00000
|
|
96 2S 0.00395 0.00000 -0.01591 0.00915 0.00000
|
|
97 3PX -0.00237 0.00000 -0.00099 -0.00303 0.00000
|
|
98 3PY -0.00829 0.00000 -0.00215 -0.00543 0.00000
|
|
99 3PZ 0.00000 0.00650 0.00000 0.00000 0.00469
|
|
66 67 68 69 70
|
|
66 6D 0 0.00108
|
|
67 6D+1 0.00000 0.00061
|
|
68 6D-1 0.00000 0.00000 0.00210
|
|
69 6D+2 0.00039 0.00000 0.00000 0.00128
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00351
|
|
71 6 N 1S -0.00077 0.00000 0.00000 0.00149 0.00115
|
|
72 2S 0.00149 0.00000 0.00000 -0.00254 -0.00187
|
|
73 3S 0.00230 0.00000 0.00000 -0.00209 0.00009
|
|
74 4PX -0.00012 0.00000 0.00000 0.00346 -0.00014
|
|
75 4PY -0.00266 0.00000 0.00000 0.00417 0.00279
|
|
76 4PZ 0.00000 -0.01141 -0.00004 0.00000 0.00000
|
|
77 5PX -0.00034 0.00000 0.00000 0.00195 0.00113
|
|
78 5PY -0.00285 0.00000 0.00000 0.00065 -0.00019
|
|
79 5PZ 0.00000 -0.00912 -0.00152 0.00000 0.00000
|
|
80 6D 0 0.00004 0.00000 0.00000 0.00002 0.00005
|
|
81 6D+1 0.00000 -0.00051 -0.00021 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00065 -0.00076 0.00000 0.00000
|
|
83 6D+2 0.00003 0.00000 0.00000 0.00058 0.00018
|
|
84 6D-2 0.00004 0.00000 0.00000 0.00034 0.00087
|
|
85 7 H 1S -0.00320 0.00000 0.00000 0.00912 0.00649
|
|
86 2S -0.00064 0.00000 0.00000 0.00223 0.00305
|
|
87 3PX -0.00037 0.00000 0.00000 0.00070 -0.00016
|
|
88 3PY 0.00021 0.00000 0.00000 0.00050 0.00016
|
|
89 3PZ 0.00000 -0.00026 0.00050 0.00000 0.00000
|
|
90 8 H 1S 0.00063 0.00000 0.00000 -0.00234 0.00000
|
|
91 2S 0.00032 0.00000 0.00000 -0.00146 0.00000
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
94 3PZ 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
95 9 H 1S -0.00320 0.00000 0.00000 0.00912 -0.00649
|
|
96 2S -0.00064 0.00000 0.00000 0.00223 -0.00305
|
|
97 3PX 0.00037 0.00000 0.00000 -0.00070 -0.00016
|
|
98 3PY 0.00021 0.00000 0.00000 0.00050 -0.00016
|
|
99 3PZ 0.00000 0.00026 0.00050 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6 N 1S 2.07754
|
|
72 2S -0.14981 0.38604
|
|
73 3S -0.20940 0.40457 0.44191
|
|
74 4PX 0.04029 -0.09721 -0.16176 0.55866
|
|
75 4PY -0.02326 0.05612 0.09339 -0.07971 0.46662
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.03792 -0.10466 -0.15206 0.39061 -0.10739
|
|
78 5PY -0.02189 0.06043 0.08779 -0.10739 0.26660
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00114 -0.00254 0.00075 -0.01986 0.01146
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00168 -0.00410 -0.00492 0.02352 0.02352
|
|
84 6D-2 -0.00291 0.00709 0.00852 -0.00364 0.02352
|
|
85 7 H 1S 0.01901 -0.04474 -0.06470 0.04272 0.04197
|
|
86 2S 0.00711 -0.01419 -0.01854 0.01750 0.02241
|
|
87 3PX 0.00018 -0.00050 -0.00122 -0.00478 0.00371
|
|
88 3PY -0.00172 0.00215 0.00095 0.00339 -0.00651
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.01901 -0.04474 -0.06470 -0.01499 -0.05798
|
|
91 2S 0.00711 -0.01419 -0.01854 -0.01066 -0.02636
|
|
92 3PX 0.00158 -0.00211 -0.00143 -0.00916 0.00086
|
|
93 3PY 0.00070 -0.00065 0.00058 0.00118 -0.00214
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00100 -0.00025 0.00511 -0.00967 0.00558
|
|
96 2S 0.00002 -0.00163 -0.00122 -0.00135 0.00078
|
|
97 3PX 0.00042 -0.00055 -0.00186 -0.00010 -0.00081
|
|
98 3PY -0.00024 0.00032 0.00108 -0.00081 -0.00103
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 4PZ 0.39011
|
|
77 5PX 0.00000 0.28623
|
|
78 5PY 0.00000 -0.10444 0.16563
|
|
79 5PZ 0.29500 0.00000 0.00000 0.22501
|
|
80 6D 0 0.00000 -0.01447 0.00836 0.00000 0.00108
|
|
81 6D+1 0.02456 0.00000 0.00000 0.01835 0.00000
|
|
82 6D-1 -0.01418 0.00000 0.00000 -0.01059 0.00000
|
|
83 6D+2 0.00000 0.01261 0.00995 0.00000 -0.00019
|
|
84 6D-2 0.00000 -0.00461 0.01261 0.00000 0.00034
|
|
85 7 H 1S 0.00000 0.04975 0.01573 0.00000 -0.00320
|
|
86 2S 0.00000 0.01588 0.00920 0.00000 -0.00064
|
|
87 3PX 0.00000 -0.00207 0.00278 0.00000 0.00000
|
|
88 3PY 0.00000 0.00366 -0.00434 0.00000 -0.00043
|
|
89 3PZ 0.00650 0.00000 0.00000 0.00469 0.00000
|
|
90 8 H 1S 0.00000 0.01125 -0.05095 0.00000 -0.00320
|
|
91 2S 0.00000 -0.00003 -0.01835 0.00000 -0.00064
|
|
92 3PX 0.00000 -0.00656 0.00106 0.00000 0.00037
|
|
93 3PY 0.00000 0.00019 0.00015 0.00000 0.00022
|
|
94 3PZ 0.00650 0.00000 0.00000 0.00469 0.00000
|
|
95 9 H 1S 0.00000 -0.01143 0.00660 0.00000 0.00063
|
|
96 2S 0.00000 -0.00383 0.00221 0.00000 0.00032
|
|
97 3PX 0.00000 -0.00046 -0.00066 0.00000 -0.00001
|
|
98 3PY 0.00000 -0.00066 -0.00122 0.00000 0.00001
|
|
99 3PZ -0.00335 0.00000 0.00000 -0.00319 0.00000
|
|
81 82 83 84 85
|
|
81 6D+1 0.00173
|
|
82 6D-1 -0.00064 0.00098
|
|
83 6D+2 0.00000 0.00000 0.00295
|
|
84 6D-2 0.00000 0.00000 0.00097 0.00184
|
|
85 7 H 1S 0.00000 0.00000 0.00107 0.01114 0.38913
|
|
86 2S 0.00000 0.00000 0.00153 0.00346 0.09842
|
|
87 3PX 0.00000 0.00000 -0.00034 0.00071 0.02739
|
|
88 3PY 0.00000 0.00000 -0.00037 0.00020 0.01581
|
|
89 3PZ 0.00030 -0.00048 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 -0.01018 0.00465 -0.01274
|
|
91 2S 0.00000 0.00000 -0.00376 0.00040 -0.01337
|
|
92 3PX 0.00000 0.00000 -0.00023 -0.00004 -0.00087
|
|
93 3PY 0.00000 0.00000 0.00037 -0.00077 -0.00052
|
|
94 3PZ 0.00057 -0.00002 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00117 -0.00203 -0.01274
|
|
96 2S 0.00000 0.00000 0.00073 -0.00127 -0.01337
|
|
97 3PX 0.00000 0.00000 0.00000 0.00001 -0.00089
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
99 3PZ -0.00013 0.00008 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 2S 0.02641
|
|
87 3PX 0.00644 0.00224
|
|
88 3PY 0.00372 0.00111 0.00095
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00025
|
|
90 8 H 1S -0.01337 0.00002 0.00102 0.00000 0.38913
|
|
91 2S -0.00592 -0.00073 -0.00006 0.00000 0.09842
|
|
92 3PX -0.00031 0.00005 -0.00010 0.00000 0.00000
|
|
93 3PY 0.00066 -0.00015 -0.00009 0.00000 -0.03163
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
95 9 H 1S -0.01337 0.00089 -0.00049 0.00000 -0.01274
|
|
96 2S -0.00592 -0.00042 -0.00060 0.00000 -0.01337
|
|
97 3PX 0.00042 -0.00016 -0.00002 0.00000 -0.00002
|
|
98 3PY -0.00060 0.00002 0.00012 0.00000 0.00102
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.02641
|
|
92 3PX 0.00000 0.00031
|
|
93 3PY -0.00744 0.00000 0.00288
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00025
|
|
95 9 H 1S -0.01337 0.00087 -0.00052 0.00000 0.38913
|
|
96 2S -0.00592 0.00031 0.00066 0.00000 0.09842
|
|
97 3PX 0.00073 0.00005 0.00015 0.00000 -0.02739
|
|
98 3PY -0.00006 0.00010 -0.00009 0.00000 0.01581
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
96 97 98 99
|
|
96 2S 0.02641
|
|
97 3PX -0.00644 0.00224
|
|
98 3PY 0.00372 -0.00111 0.00095
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00025
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06082
|
|
2 2S -0.02446 0.33146
|
|
3 3S -0.01696 0.15415 0.12452
|
|
4 4PX 0.00000 0.00000 0.00000 0.40453
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42238
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.01724 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08237
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
16 2S 0.00000 -0.00017 -0.00259 -0.00025 -0.00049
|
|
17 3S 0.00018 -0.00259 -0.00447 -0.00139 -0.00368
|
|
18 4PX 0.00000 -0.00012 -0.00115 -0.00007 -0.00011
|
|
19 4PY 0.00000 -0.00063 -0.00393 -0.00092 -0.00121
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00026 -0.00285 -0.00384 -0.00014 -0.00126
|
|
22 5PY 0.00048 -0.00655 -0.00843 -0.00423 -0.00442
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 -0.00005 -0.00015 -0.00001 0.00007
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.00008 -0.00004 0.00006
|
|
28 6D-2 0.00000 0.00045 0.00052 0.00047 0.00091
|
|
29 3 C 1S 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
30 2S 0.00000 -0.00017 -0.00259 -0.00025 -0.00049
|
|
31 3S 0.00018 -0.00259 -0.00447 -0.00139 -0.00368
|
|
32 4PX 0.00000 -0.00012 -0.00115 -0.00007 -0.00011
|
|
33 4PY 0.00000 -0.00063 -0.00393 -0.00092 -0.00121
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00026 -0.00285 -0.00384 -0.00014 -0.00126
|
|
36 5PY 0.00048 -0.00655 -0.00843 -0.00423 -0.00442
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 -0.00005 -0.00015 -0.00001 0.00007
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 -0.00008 -0.00004 0.00006
|
|
42 6D-2 0.00000 0.00045 0.00052 0.00047 0.00091
|
|
43 4 N 1S 0.00000 -0.00033 0.00040 -0.00161 -0.00047
|
|
44 2S -0.00020 0.00531 -0.00290 0.02177 0.00647
|
|
45 3S -0.00069 -0.00070 -0.01582 0.02367 0.00673
|
|
46 4PX -0.00123 0.02999 0.01343 0.05386 0.02326
|
|
47 4PY -0.00028 0.00588 0.00466 0.01919 -0.00039
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -0.00492 0.04549 0.02334 0.02578 0.01482
|
|
50 5PY -0.00019 0.00054 0.00277 0.01019 -0.00359
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00011 0.00093 0.00014 0.00102 0.00021
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00016 0.00162 0.00038 0.00076 0.00387
|
|
56 6D-2 -0.00015 0.00133 0.00037 0.00242 0.00003
|
|
57 5 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
58 2S 0.00000 -0.00001 -0.00030 0.00000 -0.00001
|
|
59 3S -0.00001 0.00013 0.00018 0.00000 -0.00025
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.00003 -0.00102 0.00000 -0.00007
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
64 5PY 0.00000 -0.00057 -0.00315 0.00000 -0.00108
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.00001 -0.00010 0.00000 -0.00002
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 N 1S 0.00000 -0.00033 0.00040 -0.00161 -0.00047
|
|
72 2S -0.00020 0.00531 -0.00290 0.02177 0.00647
|
|
73 3S -0.00069 -0.00070 -0.01582 0.02367 0.00673
|
|
74 4PX -0.00123 0.02999 0.01343 0.05386 0.02326
|
|
75 4PY -0.00028 0.00588 0.00466 0.01919 -0.00039
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.00492 0.04549 0.02334 0.02578 0.01482
|
|
78 5PY -0.00019 0.00054 0.00277 0.01019 -0.00359
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 -0.00011 0.00093 0.00014 0.00102 0.00021
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00016 0.00162 0.00038 0.00076 0.00387
|
|
84 6D-2 -0.00015 0.00133 0.00037 0.00242 0.00003
|
|
85 7 H 1S 0.00000 0.00000 0.00022 0.00001 0.00000
|
|
86 2S 0.00000 0.00009 0.00044 0.00026 0.00029
|
|
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.00461 0.06156 0.05706 0.00000 0.13748
|
|
91 2S -0.00107 0.01431 0.01592 0.00000 0.01985
|
|
92 3PX 0.00000 0.00000 0.00000 0.00216 0.00000
|
|
93 3PY -0.00109 0.00834 0.00332 0.00000 0.01059
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00022 0.00001 0.00000
|
|
96 2S 0.00000 0.00009 0.00044 0.00026 0.00029
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.24551
|
|
7 5PX 0.00000 0.01091
|
|
8 5PY 0.00000 0.00000 0.06954
|
|
9 5PZ 0.08468 0.00000 0.00000 0.10516
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00086
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00011 0.00063 0.00000 0.00000
|
|
16 2S 0.00000 -0.00185 -0.00756 0.00000 -0.00005
|
|
17 3S 0.00000 -0.00229 -0.00998 0.00000 -0.00015
|
|
18 4PX 0.00000 -0.00005 -0.00001 0.00000 0.00004
|
|
19 4PY 0.00000 -0.00298 -0.00701 0.00000 0.00002
|
|
20 4PZ 0.00005 0.00000 0.00000 -0.00040 0.00000
|
|
21 5PX 0.00000 0.00066 -0.00293 0.00000 -0.00001
|
|
22 5PY 0.00000 -0.00113 -0.00419 0.00000 -0.00005
|
|
23 5PZ -0.00040 0.00000 0.00000 -0.00323 0.00000
|
|
24 6D 0 0.00000 -0.00002 -0.00004 0.00000 0.00000
|
|
25 6D+1 -0.00006 0.00000 0.00000 -0.00029 0.00000
|
|
26 6D-1 0.00032 0.00000 0.00000 0.00117 0.00000
|
|
27 6D+2 0.00000 -0.00018 -0.00001 0.00000 0.00001
|
|
28 6D-2 0.00000 0.00000 0.00053 0.00000 0.00003
|
|
29 3 C 1S 0.00000 0.00011 0.00063 0.00000 0.00000
|
|
30 2S 0.00000 -0.00185 -0.00756 0.00000 -0.00005
|
|
31 3S 0.00000 -0.00229 -0.00998 0.00000 -0.00015
|
|
32 4PX 0.00000 -0.00005 -0.00001 0.00000 0.00004
|
|
33 4PY 0.00000 -0.00298 -0.00701 0.00000 0.00002
|
|
34 4PZ 0.00005 0.00000 0.00000 -0.00040 0.00000
|
|
35 5PX 0.00000 0.00066 -0.00293 0.00000 -0.00001
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|
89 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000
|
|
90 8 H 1S 0.00000 0.00139 -0.00892 0.00000 0.00006
|
|
91 2S 0.00000 -0.00001 -0.00560 0.00000 0.00002
|
|
92 3PX 0.00000 0.00023 -0.00013 0.00000 0.00001
|
|
93 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000
|
|
94 3PZ 0.00002 0.00000 0.00000 0.00024 0.00000
|
|
95 9 H 1S 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
96 2S 0.00000 -0.00015 -0.00005 0.00000 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 6D+1 0.00173
|
|
82 6D-1 0.00000 0.00098
|
|
83 6D+2 0.00000 0.00000 0.00295
|
|
84 6D-2 0.00000 0.00000 0.00000 0.00184
|
|
85 7 H 1S 0.00000 0.00000 -0.00002 0.00025 0.38913
|
|
86 2S 0.00000 0.00000 -0.00005 0.00012 0.06740
|
|
87 3PX 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
88 3PY 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00010 0.00013 0.00000
|
|
91 2S 0.00000 0.00000 0.00006 0.00002 -0.00003
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 2S 0.02641
|
|
87 3PX 0.00000 0.00224
|
|
88 3PY 0.00000 0.00000 0.00095
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00025
|
|
90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913
|
|
91 2S -0.00015 0.00000 0.00000 0.00000 0.06740
|
|
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
96 2S -0.00015 0.00000 0.00000 0.00000 -0.00003
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.02641
|
|
92 3PX 0.00000 0.00031
|
|
93 3PY 0.00000 0.00000 0.00288
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00025
|
|
95 9 H 1S -0.00003 0.00000 0.00000 0.00000 0.38913
|
|
96 2S -0.00015 0.00000 0.00000 0.00000 0.06740
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99
|
|
96 2S 0.02641
|
|
97 3PX 0.00000 0.00224
|
|
98 3PY 0.00000 0.00000 0.00095
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00025
|
|
Gross orbital populations:
|
|
1
|
|
1 1 C 1S 1.99857
|
|
2 2S 0.70018
|
|
3 3S 0.34065
|
|
4 4PX 0.72508
|
|
5 4PY 0.75344
|
|
6 4PZ 0.44085
|
|
7 5PX 0.08312
|
|
8 5PY 0.17907
|
|
9 5PZ 0.32439
|
|
10 6D 0 0.00626
|
|
11 6D+1 0.02895
|
|
12 6D-1 0.00970
|
|
13 6D+2 0.06415
|
|
14 6D-2 0.04336
|
|
15 2 C 1S 1.99857
|
|
16 2S 0.70018
|
|
17 3S 0.34065
|
|
18 4PX 0.74635
|
|
19 4PY 0.73217
|
|
20 4PZ 0.44085
|
|
21 5PX 0.15508
|
|
22 5PY 0.10711
|
|
23 5PZ 0.32439
|
|
24 6D 0 0.00626
|
|
25 6D+1 0.01451
|
|
26 6D-1 0.02414
|
|
27 6D+2 0.04856
|
|
28 6D-2 0.05895
|
|
29 3 C 1S 1.99857
|
|
30 2S 0.70018
|
|
31 3S 0.34065
|
|
32 4PX 0.74635
|
|
33 4PY 0.73217
|
|
34 4PZ 0.44085
|
|
35 5PX 0.15508
|
|
36 5PY 0.10711
|
|
37 5PZ 0.32439
|
|
38 6D 0 0.00626
|
|
39 6D+1 0.01451
|
|
40 6D-1 0.02414
|
|
41 6D+2 0.04856
|
|
42 6D-2 0.05895
|
|
43 4 N 1S 1.99892
|
|
44 2S 0.77674
|
|
45 3S 0.78299
|
|
46 4PX 0.88939
|
|
47 4PY 0.78687
|
|
48 4PZ 0.63272
|
|
49 5PX 0.53829
|
|
50 5PY 0.36966
|
|
51 5PZ 0.54747
|
|
52 6D 0 0.00542
|
|
53 6D+1 0.00682
|
|
54 6D-1 0.00536
|
|
55 6D+2 0.01758
|
|
56 6D-2 0.01034
|
|
57 5 N 1S 1.99892
|
|
58 2S 0.77674
|
|
59 3S 0.78299
|
|
60 4PX 0.73561
|
|
61 4PY 0.94065
|
|
62 4PZ 0.63272
|
|
63 5PX 0.28535
|
|
64 5PY 0.62260
|
|
65 5PZ 0.54747
|
|
66 6D 0 0.00542
|
|
67 6D+1 0.00463
|
|
68 6D-1 0.00755
|
|
69 6D+2 0.00672
|
|
70 6D-2 0.02120
|
|
71 6 N 1S 1.99892
|
|
72 2S 0.77674
|
|
73 3S 0.78299
|
|
74 4PX 0.88939
|
|
75 4PY 0.78687
|
|
76 4PZ 0.63272
|
|
77 5PX 0.53829
|
|
78 5PY 0.36966
|
|
79 5PZ 0.54747
|
|
80 6D 0 0.00542
|
|
81 6D+1 0.00682
|
|
82 6D-1 0.00536
|
|
83 6D+2 0.01758
|
|
84 6D-2 0.01034
|
|
85 7 H 1S 0.76473
|
|
86 2S 0.13859
|
|
87 3PX 0.01878
|
|
88 3PY 0.00780
|
|
89 3PZ 0.00373
|
|
90 8 H 1S 0.76473
|
|
91 2S 0.13859
|
|
92 3PX 0.00232
|
|
93 3PY 0.02426
|
|
94 3PZ 0.00373
|
|
95 9 H 1S 0.76473
|
|
96 2S 0.13859
|
|
97 3PX 0.01878
|
|
98 3PY 0.00780
|
|
99 3PZ 0.00373
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.389578 -0.089253 -0.089253 0.532781 -0.016199 0.532781
|
|
2 C -0.089253 4.389578 -0.089253 0.532781 0.532781 -0.016199
|
|
3 C -0.089253 -0.089253 4.389578 -0.016199 0.532781 0.532781
|
|
4 N 0.532781 0.532781 -0.016199 6.503235 -0.063464 -0.063464
|
|
5 N -0.016199 0.532781 0.532781 -0.063464 6.503235 -0.063464
|
|
6 N 0.532781 -0.016199 0.532781 -0.063464 -0.063464 6.503235
|
|
7 H 0.003155 0.003155 0.431033 -0.000249 -0.028416 -0.028416
|
|
8 H 0.431033 0.003155 0.003155 -0.028416 -0.000249 -0.028416
|
|
9 H 0.003155 0.431033 0.003155 -0.028416 -0.028416 -0.000249
|
|
7 8 9
|
|
1 C 0.003155 0.431033 0.003155
|
|
2 C 0.003155 0.003155 0.431033
|
|
3 C 0.431033 0.003155 0.003155
|
|
4 N -0.000249 -0.028416 -0.028416
|
|
5 N -0.028416 -0.000249 -0.028416
|
|
6 N -0.028416 -0.028416 -0.000249
|
|
7 H 0.553778 -0.000204 -0.000204
|
|
8 H -0.000204 0.553778 -0.000204
|
|
9 H -0.000204 -0.000204 0.553778
|
|
Mulliken charges:
|
|
1
|
|
1 C 0.302222
|
|
2 C 0.302222
|
|
3 C 0.302222
|
|
4 N -0.368588
|
|
5 N -0.368588
|
|
6 N -0.368588
|
|
7 H 0.066367
|
|
8 H 0.066367
|
|
9 H 0.066367
|
|
Sum of Mulliken charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.368588
|
|
2 C 0.368588
|
|
3 C 0.368588
|
|
4 N -0.368588
|
|
5 N -0.368588
|
|
6 N -0.368588
|
|
Electronic spatial extent (au): <R**2>= 385.8194
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -34.7043 YY= -34.7043 ZZ= -34.1069
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.1992 YY= -0.1992 ZZ= 0.3983
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 16.8545 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= -16.8545 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -233.1413 YYYY= -233.1413 ZZZZ= -32.0463 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -77.7138 XXZZ= -45.9930 YYZZ= -45.9930
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.121077265237D+02 E-N=-1.075797213506D+03 KE= 2.783547094860D+02
|
|
Symmetry A1 KE= 1.765402979743D+02
|
|
Symmetry A2 KE= 2.747297182901D+00
|
|
Symmetry B1 KE= 9.405655354916D+01
|
|
Symmetry B2 KE= 5.010560779604D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (E')--O -15.587938 22.125262
|
|
2 (E')--O -15.587938 22.125262
|
|
3 (A1')--O -15.587897 22.126016
|
|
4 (E')--O -11.343516 16.029589
|
|
5 (E')--O -11.343516 16.029589
|
|
6 (A1')--O -11.343513 16.027792
|
|
7 (A1')--O -1.364052 1.800281
|
|
8 (E')--O -1.215837 2.063936
|
|
9 (E')--O -1.215837 2.063936
|
|
10 (E')--O -0.930336 1.732150
|
|
11 (E')--O -0.930336 1.732150
|
|
12 (A1')--O -0.759828 1.080607
|
|
13 (A2')--O -0.742730 1.757066
|
|
14 (E')--O -0.611917 1.404903
|
|
15 (E')--O -0.611917 1.404903
|
|
16 (A2")--O -0.608129 1.131632
|
|
17 (A1')--O -0.574355 1.964244
|
|
18 (E')--O -0.436660 1.915369
|
|
19 (E')--O -0.436660 1.915369
|
|
20 (E")--O -0.435442 1.373649
|
|
21 (E")--O -0.435442 1.373649
|
|
22 (E")--V 0.097980 1.434427
|
|
23 (E")--V 0.097980 1.434427
|
|
24 (A1')--V 0.205251 0.655150
|
|
25 (E')--V 0.221439 0.606056
|
|
26 (E')--V 0.221439 0.606056
|
|
27 (A2")--V 0.310709 1.671225
|
|
28 (E')--V 0.383890 1.437921
|
|
29 (E')--V 0.383890 1.437921
|
|
30 (A1')--V 0.397832 1.345366
|
|
31 (A2')--V 0.452944 0.748635
|
|
32 (E')--V 0.538843 2.031793
|
|
33 (E')--V 0.538843 2.031793
|
|
34 (A2")--V 0.638269 2.054974
|
|
35 (E')--V 0.694201 1.935180
|
|
36 (E')--V 0.694201 1.935180
|
|
37 (A1')--V 0.701616 1.779905
|
|
38 (E")--V 0.714079 1.959173
|
|
39 (E")--V 0.714079 1.959173
|
|
40 (E')--V 0.754932 2.414041
|
|
41 (E')--V 0.754932 2.414041
|
|
42 (E')--V 0.915316 1.868847
|
|
43 (E')--V 0.915316 1.868847
|
|
44 (A1')--V 0.917452 3.746971
|
|
45 (A2')--V 0.946426 3.367029
|
|
46 (A1')--V 0.970229 2.347251
|
|
47 (E')--V 1.044541 2.270500
|
|
48 (E')--V 1.044541 2.270500
|
|
49 (A1')--V 1.058325 2.074505
|
|
50 (E")--V 1.075084 2.860745
|
|
51 (E")--V 1.075084 2.860745
|
|
52 (A2")--V 1.103494 1.816546
|
|
53 (E')--V 1.166574 2.632593
|
|
54 (E')--V 1.166574 2.632593
|
|
55 (A2")--V 1.207310 2.947667
|
|
56 (A1")--V 1.236696 2.001654
|
|
57 (E")--V 1.310160 1.925461
|
|
58 (E")--V 1.310160 1.925461
|
|
59 (A2')--V 1.321136 2.298637
|
|
60 (E')--V 1.371019 2.417507
|
|
61 (E')--V 1.371019 2.417507
|
|
62 (A1')--V 1.531047 2.484735
|
|
63 (E")--V 1.535646 2.455502
|
|
64 (E")--V 1.535646 2.455502
|
|
65 (A1')--V 1.638039 2.444280
|
|
66 (E')--V 1.724379 2.739133
|
|
67 (E')--V 1.724379 2.739133
|
|
68 (A2')--V 1.774028 2.978616
|
|
69 (E')--V 1.793671 2.809743
|
|
70 (E')--V 1.793671 2.809743
|
|
71 (A2")--V 1.901408 2.492385
|
|
72 (E')--V 1.929816 3.118014
|
|
73 (E')--V 1.929816 3.118014
|
|
74 (E")--V 1.998331 2.556779
|
|
75 (E")--V 1.998331 2.556779
|
|
76 (A1')--V 2.045827 3.448951
|
|
77 (E')--V 2.168728 3.662143
|
|
78 (E')--V 2.168728 3.662143
|
|
79 (E')--V 2.396446 3.959442
|
|
80 (E')--V 2.396446 3.959442
|
|
81 (E")--V 2.415753 3.286941
|
|
82 (E")--V 2.415753 3.286941
|
|
83 (A1')--V 2.470696 3.957905
|
|
84 (A2')--V 2.513395 3.847761
|
|
85 (E")--V 2.539564 3.425905
|
|
86 (E")--V 2.539564 3.425905
|
|
87 (E')--V 2.565903 3.915647
|
|
88 (E')--V 2.565903 3.915647
|
|
89 (A2")--V 2.673848 3.542787
|
|
90 (A1")--V 2.948088 3.831153
|
|
91 (E')--V 2.953064 4.679693
|
|
92 (E')--V 2.953064 4.679693
|
|
93 (A1')--V 3.033653 4.459043
|
|
94 (E')--V 3.109459 4.445785
|
|
95 (E')--V 3.109459 4.445785
|
|
96 (A2')--V 3.256176 4.936040
|
|
97 (E')--V 3.274451 4.777966
|
|
98 (E')--V 3.274451 4.777966
|
|
99 (A1')--V 3.579410 4.818099
|
|
Total kinetic energy from orbitals= 2.783547094860D+02
|
|
Leave Link 601 at Wed Nov 4 05:07:00 2020, MaxMem= 33554432 cpu: 12.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C3H3N3\LOOS\04-Nov-2020\0
|
|
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\triazine\\0,1\C,0,0.,-1.1187585
|
|
773,-0.6459155688\C,0,0.,0.,1.2918311323\C,0,0.,1.1187585773,-0.645915
|
|
5688\N,0,0.,-1.1886628919,0.6862748403\N,0,0.,1.1886628919,0.686274840
|
|
3\N,0,0.,0.,-1.3725496805\H,0,0.,2.054777691,-1.1863264528\H,0,0.,-2.0
|
|
54777691,-1.1863264528\H,0,0.,0.,2.3726529056\\Version=ES64L-G09RevD.0
|
|
1\State=1-A1'\HF=-278.7173194\MP2=-279.5678387\MP3=-279.5809125\MP4D=-
|
|
279.6026258\MP4DQ=-279.5800791\MP4SDQ=-279.5901691\CCSD=-279.5911393\C
|
|
CSD(T)=-279.6304634\RMSD=3.518e-09\PG=D03H [3C2(N1.C1H1)]\\@
|
|
|
|
|
|
The most important thing in communication is to hear what isn't being said.
|
|
-- Peter F. Drucker
|
|
Job cpu time: 0 days 6 hours 28 minutes 28.2 seconds.
|
|
File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Nov 4 05:07:01 2020.
|