2855 lines
180 KiB
Plaintext
2855 lines
180 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2_vtz.inp
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Output=C2_vtz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42446.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42447.
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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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1-Apr-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 17:59:33 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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C 1 CC
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Variables:
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CC 1.2425
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NAtoms= 2 NQM= 2 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
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IAtWgt= 12 12
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AtmWgt= 12.0000000 12.0000000
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 6.0000000 6.0000000
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Leave Link 101 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.242500
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---------------------------------------------------------------------
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Stoichiometry C2
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Framework group D*H[C*(C.C)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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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 0.000000 0.621250
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2 6 0 0.000000 0.000000 -0.621250
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479
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Leave Link 202 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.173992360055
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.173992360055
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.173992360055
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.173992360055
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.173992360055
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.173992360055
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.173992360055
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.173992360055
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.173992360055
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0.7610000000D+00 0.1000000000D+01
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Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.173992360055
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.173992360055
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.173992360055
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.173992360055
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.173992360055
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.173992360055
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.173992360055
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.173992360055
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.173992360055
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.173992360055
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0.7610000000D+00 0.1000000000D+01
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There are 16 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 7 symmetry adapted basis functions of B2G symmetry.
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There are 7 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 7 symmetry adapted basis functions of B2U symmetry.
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There are 7 symmetry adapted basis functions of B3U symmetry.
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60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
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6 alpha electrons 6 beta electrons
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nuclear repulsion energy 15.3322973917 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.1
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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= 60 RedAO= T EigKep= 1.32D-03 NBF= 13 3 7 7 3 13 7 7
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
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Leave Link 302 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -75.4684657843150
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
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Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG)
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(PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU)
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(DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU)
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(SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU)
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(PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG)
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(PIG) (PIG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (DLTU)
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(DLTU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Mon Apr 1 17:59:34 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3680183.
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IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
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LenX= 33078773 LenY= 33073432
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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= 1830 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= -75.3242210591186
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DIIS: error= 4.91D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -75.3242210591186 IErMin= 1 ErrMin= 4.91D-02
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ErrMax= 4.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01
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IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-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= 0.312 Goal= None Shift= 0.000
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GapD= 0.312 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=3.20D-03 MaxDP=3.19D-02 OVMax= 1.31D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -75.3611386841229 Delta-E= -0.036917625004 Rises=F Damp=T
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DIIS: error= 2.73D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -75.3611386841229 IErMin= 2 ErrMin= 2.73D-02
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ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-02 BMatP= 1.25D-01
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IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01
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Coeff-Com: -0.869D+00 0.187D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.632D+00 0.163D+01
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Gap= 0.335 Goal= None Shift= 0.000
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RMSDP=1.34D-03 MaxDP=1.80D-02 DE=-3.69D-02 OVMax= 2.36D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -75.4003146734364 Delta-E= -0.039175989313 Rises=F Damp=F
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DIIS: error= 7.25D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -75.4003146734364 IErMin= 3 ErrMin= 7.25D-03
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ErrMax= 7.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 3.18D-02
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IDIUse=3 WtCom= 9.27D-01 WtEn= 7.25D-02
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Coeff-Com: 0.964D-01-0.243D+00 0.115D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.894D-01-0.226D+00 0.114D+01
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Gap= 0.341 Goal= None Shift= 0.000
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|
RMSDP=2.90D-04 MaxDP=5.75D-03 DE=-3.92D-02 OVMax= 1.88D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -75.4013080456350 Delta-E= -0.000993372199 Rises=F Damp=F
|
|
DIIS: error= 2.17D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -75.4013080456350 IErMin= 4 ErrMin= 2.17D-03
|
|
ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 4.08D-04
|
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
|
|
Coeff-Com: 0.445D-01-0.685D-01-0.492D+00 0.152D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.435D-01-0.670D-01-0.481D+00 0.150D+01
|
|
Gap= 0.345 Goal= None Shift= 0.000
|
|
RMSDP=2.05D-04 MaxDP=2.86D-03 DE=-9.93D-04 OVMax= 8.96D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -75.4014462491238 Delta-E= -0.000138203489 Rises=F Damp=F
|
|
DIIS: error= 5.71D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -75.4014462491238 IErMin= 5 ErrMin= 5.71D-05
|
|
ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 5.59D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.532D-02 0.814D-02 0.688D-01-0.236D+00 0.116D+01
|
|
Coeff: -0.532D-02 0.814D-02 0.688D-01-0.236D+00 0.116D+01
|
|
Gap= 0.346 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-05 MaxDP=4.48D-04 DE=-1.38D-04 OVMax= 2.81D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -75.4014464537439 Delta-E= -0.000000204620 Rises=F Damp=F
|
|
DIIS: error= 9.62D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -75.4014464537439 IErMin= 6 ErrMin= 9.62D-06
|
|
ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 1.08D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.163D-03-0.132D-03-0.642D-02 0.222D-01-0.215D+00 0.120D+01
|
|
Coeff: 0.163D-03-0.132D-03-0.642D-02 0.222D-01-0.215D+00 0.120D+01
|
|
Gap= 0.346 Goal= None Shift= 0.000
|
|
RMSDP=2.32D-06 MaxDP=5.11D-05 DE=-2.05D-07 OVMax= 2.60D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -75.4014464566014 Delta-E= -0.000000002857 Rises=F Damp=F
|
|
DIIS: error= 1.21D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -75.4014464566014 IErMin= 7 ErrMin= 1.21D-06
|
|
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.44D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.280D-04 0.226D-04 0.964D-03-0.331D-02 0.386D-01-0.289D+00
|
|
Coeff-Com: 0.125D+01
|
|
Coeff: -0.280D-04 0.226D-04 0.964D-03-0.331D-02 0.386D-01-0.289D+00
|
|
Coeff: 0.125D+01
|
|
Gap= 0.346 Goal= None Shift= 0.000
|
|
RMSDP=3.21D-07 MaxDP=5.28D-06 DE=-2.86D-09 OVMax= 4.72D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -75.4014464566583 Delta-E= -0.000000000057 Rises=F Damp=F
|
|
DIIS: error= 1.07D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -75.4014464566583 IErMin= 8 ErrMin= 1.07D-07
|
|
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 2.28D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.369D-05-0.255D-05-0.116D-03 0.385D-03-0.521D-02 0.445D-01
|
|
Coeff-Com: -0.282D+00 0.124D+01
|
|
Coeff: 0.369D-05-0.255D-05-0.116D-03 0.385D-03-0.521D-02 0.445D-01
|
|
Coeff: -0.282D+00 0.124D+01
|
|
Gap= 0.346 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-07 MaxDP=1.96D-06 DE=-5.69D-11 OVMax= 6.70D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -75.4014464566591 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 9.17D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -75.4014464566591 IErMin= 9 ErrMin= 9.17D-09
|
|
ErrMax= 9.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-15 BMatP= 2.71D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.657D-06-0.130D-05-0.158D-05 0.942D-05 0.113D-03-0.178D-02
|
|
Coeff-Com: 0.194D-01-0.138D+00 0.112D+01
|
|
Coeff: 0.657D-06-0.130D-05-0.158D-05 0.942D-05 0.113D-03-0.178D-02
|
|
Coeff: 0.194D-01-0.138D+00 0.112D+01
|
|
Gap= 0.346 Goal= None Shift= 0.000
|
|
RMSDP=7.80D-09 MaxDP=1.53D-07 DE=-8.24D-13 OVMax= 3.00D-08
|
|
|
|
SCF Done: E(ROHF) = -75.4014464567 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.78D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.540426753541D+01 PE=-2.064544707387D+02 EE= 4.031645935488D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 17:59:35 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.21D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 2.48D-04
|
|
Largest core mixing into a valence orbital is 6.07D-05
|
|
Largest valence mixing into a core orbital is 2.48D-04
|
|
Largest core mixing into a valence orbital is 6.07D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10377371D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10377371D+02
|
|
|
|
Singles contribution to E2= -0.5615684412D-17
|
|
Leave Link 801 at Mon Apr 1 17:59:36 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33264237
|
|
LASXX= 46823 LTotXX= 46823 LenRXX= 96900
|
|
LTotAB= 50077 MaxLAS= 331296 LenRXY= 0
|
|
NonZer= 143723 LenScr= 720896 LnRSAI= 331296
|
|
LnScr1= 917504 LExtra= 0 Total= 2066596
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 33264237
|
|
LASXX= 46823 LTotXX= 46823 LenRXX= 90190
|
|
LTotAB= 43367 MaxLAS= 331296 LenRXY= 0
|
|
NonZer= 137013 LenScr= 720896 LnRSAI= 331296
|
|
LnScr1= 917504 LExtra= 0 Total= 2059886
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.2552566829D-01 E2= -0.4385732778D-01
|
|
alpha-beta T2 = 0.1582076071D+00 E2= -0.2673988818D+00
|
|
beta-beta T2 = 0.2552566829D-01 E2= -0.4385732778D-01
|
|
ANorm= 0.1099663105D+01
|
|
E2 = -0.3551135374D+00 EUMP2 = -0.75756559994032D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.75401446457D+02 E(PMP2)= -0.75756559994D+02
|
|
Leave Link 804 at Mon Apr 1 17:59:37 2019, MaxMem= 33554432 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783.
|
|
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= 1830 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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= -0.22442030D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.2474300D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3408570526
|
|
E3= 0.37294798D-01 EROMP3= -0.75719265196D+02
|
|
E4(SDQ)= -0.34975601D-01 ROMP4(SDQ)= -0.75754240798D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.34026077 E(Corr)= -75.741707226
|
|
NORM(A)= 0.10902754D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.7584139D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3334522957
|
|
DE(Corr)= -0.30328268 E(CORR)= -75.704729134 Delta= 3.70D-02
|
|
NORM(A)= 0.10857900D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.3044884D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3378643298
|
|
DE(Corr)= -0.31096551 E(CORR)= -75.712411965 Delta=-7.68D-03
|
|
NORM(A)= 0.10917342D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.8775862D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3451043124
|
|
DE(Corr)= -0.31952772 E(CORR)= -75.720974179 Delta=-8.56D-03
|
|
NORM(A)= 0.11460461D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8894522D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3495516250
|
|
DE(Corr)= -0.35816379 E(CORR)= -75.759610251 Delta=-3.86D-02
|
|
NORM(A)= 0.11326925D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.6890467D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3472148732
|
|
DE(Corr)= -0.34243773 E(CORR)= -75.743884184 Delta= 1.57D-02
|
|
NORM(A)= 0.11379539D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.4849417D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3480713190
|
|
DE(Corr)= -0.34800458 E(CORR)= -75.749451033 Delta=-5.57D-03
|
|
NORM(A)= 0.11397718D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0111885D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3481187395
|
|
DE(Corr)= -0.34812652 E(CORR)= -75.749572973 Delta=-1.22D-04
|
|
NORM(A)= 0.11397482D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2341640D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3480906124
|
|
DE(Corr)= -0.34808328 E(CORR)= -75.749529742 Delta= 4.32D-05
|
|
NORM(A)= 0.11397121D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.5612110D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3481018347
|
|
DE(Corr)= -0.34809865 E(CORR)= -75.749545108 Delta=-1.54D-05
|
|
NORM(A)= 0.11397209D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.2207618D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3481062481
|
|
DE(Corr)= -0.34809868 E(CORR)= -75.749545134 Delta=-2.63D-08
|
|
NORM(A)= 0.11397400D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.6899514D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3481039158
|
|
DE(Corr)= -0.34810390 E(CORR)= -75.749550352 Delta=-5.22D-06
|
|
NORM(A)= 0.11397388D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4726504D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3481052428
|
|
DE(Corr)= -0.34810478 E(CORR)= -75.749551237 Delta=-8.85D-07
|
|
NORM(A)= 0.11397388D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2045154D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3481038611
|
|
DE(Corr)= -0.34810407 E(CORR)= -75.749550526 Delta= 7.11D-07
|
|
NORM(A)= 0.11397368D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.2714489D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3481040376
|
|
DE(Corr)= -0.34810413 E(CORR)= -75.749550586 Delta=-5.99D-08
|
|
NORM(A)= 0.11397363D+01
|
|
CI/CC converged in 15 iterations to DelEn=-5.99D-08 Conv= 1.00D-07 ErrA1= 4.27D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 4 4 7 7 -0.291796D+00
|
|
Largest amplitude= 2.92D-01
|
|
Time for triples= 214.43 seconds.
|
|
T4(CCSD)= -0.37880196D-01
|
|
T5(CCSD)= 0.43613349D-02
|
|
CCSD(T)= -0.75783069447D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 18:09:41 2019, MaxMem= 33554432 cpu: 222.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG)
|
|
(PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU)
|
|
(DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU)
|
|
(SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU)
|
|
(PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG)
|
|
(PIG) (PIG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -11.35967 -11.35737 -1.06072 -0.51670 -0.45709
|
|
Alpha occ. eigenvalues -- -0.45709
|
|
Alpha virt. eigenvalues -- -0.11154 0.15207 0.15207 0.27269 0.40517
|
|
Alpha virt. eigenvalues -- 0.41497 0.41497 0.51351 0.54118 0.54118
|
|
Alpha virt. eigenvalues -- 0.71202 0.75124 0.75124 0.85215 0.96934
|
|
Alpha virt. eigenvalues -- 0.96934 1.07262 1.07262 1.33325 1.33325
|
|
Alpha virt. eigenvalues -- 1.34360 1.69055 2.25875 2.25875 2.37537
|
|
Alpha virt. eigenvalues -- 2.54340 2.54340 2.63802 2.72385 2.72385
|
|
Alpha virt. eigenvalues -- 2.79575 2.79575 2.81277 2.81277 3.05408
|
|
Alpha virt. eigenvalues -- 3.18786 3.18786 3.26427 3.26427 3.27922
|
|
Alpha virt. eigenvalues -- 3.27922 3.34942 3.34942 3.59122 3.77963
|
|
Alpha virt. eigenvalues -- 3.77963 3.83523 3.83523 3.96132 4.38695
|
|
Alpha virt. eigenvalues -- 4.96853 4.96853 5.25976 13.25376
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
|
|
Eigenvalues -- -11.35967 -11.35737 -1.06072 -0.51670 -0.45709
|
|
1 1 C 1S 0.69239 0.69292 -0.16041 -0.13378 0.00000
|
|
2 2S -0.00538 -0.00510 0.36114 0.36520 0.00000
|
|
3 3S 0.02810 0.02817 0.08943 0.09369 0.00000
|
|
4 4S 0.00161 0.01016 0.11144 0.30402 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.23107
|
|
7 5PZ 0.00012 0.00003 -0.10141 0.09954 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.30659
|
|
10 6PZ -0.00061 -0.00239 -0.09204 0.14789 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.17077
|
|
13 7PZ -0.00007 -0.00315 -0.00832 0.09349 0.00000
|
|
14 8D 0 0.00011 0.00058 0.01671 -0.00350 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02018
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00002 0.00088 0.00985 -0.00870 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02627
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00011 -0.00036 -0.00672 0.00171 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.01027
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.69239 -0.69292 -0.16041 0.13378 0.00000
|
|
32 2S -0.00538 0.00510 0.36114 -0.36520 0.00000
|
|
33 3S 0.02810 -0.02817 0.08943 -0.09369 0.00000
|
|
34 4S 0.00161 -0.01016 0.11144 -0.30402 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.23107
|
|
37 5PZ -0.00012 0.00003 0.10141 0.09954 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.30659
|
|
40 6PZ 0.00061 -0.00239 0.09204 0.14789 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.17077
|
|
43 7PZ 0.00007 -0.00315 0.00832 0.09349 0.00000
|
|
44 8D 0 0.00011 -0.00058 0.01671 0.00350 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.02018
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00002 -0.00088 0.00985 0.00870 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.02627
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00011 -0.00036 0.00672 0.00171 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.01027
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- -0.45709 -0.11154 0.15207 0.15207 0.27269
|
|
1 1 C 1S 0.00000 -0.02417 0.00000 0.00000 -0.04820
|
|
2 2S 0.00000 0.04981 0.00000 0.00000 0.27077
|
|
3 3S 0.00000 0.01536 0.00000 0.00000 0.06029
|
|
4 4S 0.00000 0.34194 0.00000 0.00000 7.61093
|
|
5 5PX 0.23107 0.00000 0.00000 0.20930 0.00000
|
|
6 5PY 0.00000 0.00000 0.20930 0.00000 0.00000
|
|
7 5PZ 0.00000 0.23608 0.00000 0.00000 0.03541
|
|
8 6PX 0.30659 0.00000 0.00000 0.26297 0.00000
|
|
9 6PY 0.00000 0.00000 0.26297 0.00000 0.00000
|
|
10 6PZ 0.00000 0.27780 0.00000 0.00000 -0.36994
|
|
11 7PX 0.17077 0.00000 0.00000 0.84803 0.00000
|
|
12 7PY 0.00000 0.00000 0.84803 0.00000 0.00000
|
|
13 7PZ 0.00000 0.27155 0.00000 0.00000 -3.84147
|
|
14 8D 0 0.00000 -0.01034 0.00000 0.00000 -0.01180
|
|
15 8D+1 -0.02018 0.00000 0.00000 0.01810 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01810 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00436 0.00000 0.00000 0.33998
|
|
20 9D+1 -0.02627 0.00000 0.00000 -0.00444 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.00444 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00760 0.00000 0.00000 -0.02354
|
|
25 10F+1 0.01027 0.00000 0.00000 0.00598 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00598 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.02417 0.00000 0.00000 0.04820
|
|
32 2S 0.00000 0.04981 0.00000 0.00000 -0.27077
|
|
33 3S 0.00000 0.01536 0.00000 0.00000 -0.06029
|
|
34 4S 0.00000 0.34194 0.00000 0.00000 -7.61093
|
|
35 5PX 0.23107 0.00000 0.00000 -0.20930 0.00000
|
|
36 5PY 0.00000 0.00000 -0.20930 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.23608 0.00000 0.00000 0.03541
|
|
38 6PX 0.30659 0.00000 0.00000 -0.26297 0.00000
|
|
39 6PY 0.00000 0.00000 -0.26297 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.27780 0.00000 0.00000 -0.36994
|
|
41 7PX 0.17077 0.00000 0.00000 -0.84803 0.00000
|
|
42 7PY 0.00000 0.00000 -0.84803 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.27155 0.00000 0.00000 -3.84147
|
|
44 8D 0 0.00000 -0.01034 0.00000 0.00000 0.01180
|
|
45 8D+1 0.02018 0.00000 0.00000 0.01810 0.00000
|
|
46 8D-1 0.00000 0.00000 0.01810 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00436 0.00000 0.00000 -0.33998
|
|
50 9D+1 0.02627 0.00000 0.00000 -0.00444 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.00444 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00760 0.00000 0.00000 -0.02354
|
|
55 10F+1 0.01027 0.00000 0.00000 -0.00598 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.00598 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- 0.40517 0.41497 0.41497 0.51351 0.54118
|
|
1 1 C 1S 0.03032 0.00000 0.00000 0.02122 0.00000
|
|
2 2S 0.02532 0.00000 0.00000 -0.84245 0.00000
|
|
3 3S 0.06181 0.00000 0.00000 -0.14470 0.00000
|
|
4 4S 0.30693 0.00000 0.00000 0.85787 0.00000
|
|
5 5PX 0.00000 0.00000 -0.13095 0.00000 0.00000
|
|
6 5PY 0.00000 -0.13095 0.00000 0.00000 -0.21780
|
|
7 5PZ -0.14987 0.00000 0.00000 -0.03944 0.00000
|
|
8 6PX 0.00000 0.00000 -0.51853 0.00000 0.00000
|
|
9 6PY 0.00000 -0.51853 0.00000 0.00000 -0.51949
|
|
10 6PZ -0.47531 0.00000 0.00000 -0.13215 0.00000
|
|
11 7PX 0.00000 0.00000 0.70535 0.00000 0.00000
|
|
12 7PY 0.00000 0.70535 0.00000 0.00000 1.60851
|
|
13 7PZ 1.30075 0.00000 0.00000 -0.13648 0.00000
|
|
14 8D 0 0.04062 0.00000 0.00000 -0.01050 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00994 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00994 0.00000 0.00000 0.00632
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.18521 0.00000 0.00000 -0.16528 0.00000
|
|
20 9D+1 0.00000 0.00000 0.07315 0.00000 0.00000
|
|
21 9D-1 0.00000 0.07315 0.00000 0.00000 -0.35855
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.02882 0.00000 0.00000 -0.01007 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00321 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00321 0.00000 0.00000 0.04127
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.03032 0.00000 0.00000 0.02122 0.00000
|
|
32 2S 0.02532 0.00000 0.00000 -0.84245 0.00000
|
|
33 3S 0.06181 0.00000 0.00000 -0.14470 0.00000
|
|
34 4S 0.30693 0.00000 0.00000 0.85787 0.00000
|
|
35 5PX 0.00000 0.00000 -0.13095 0.00000 0.00000
|
|
36 5PY 0.00000 -0.13095 0.00000 0.00000 0.21780
|
|
37 5PZ 0.14987 0.00000 0.00000 0.03944 0.00000
|
|
38 6PX 0.00000 0.00000 -0.51853 0.00000 0.00000
|
|
39 6PY 0.00000 -0.51853 0.00000 0.00000 0.51949
|
|
40 6PZ 0.47531 0.00000 0.00000 0.13215 0.00000
|
|
41 7PX 0.00000 0.00000 0.70535 0.00000 0.00000
|
|
42 7PY 0.00000 0.70535 0.00000 0.00000 -1.60851
|
|
43 7PZ -1.30075 0.00000 0.00000 0.13648 0.00000
|
|
44 8D 0 0.04062 0.00000 0.00000 -0.01050 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.00994 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00994 0.00000 0.00000 0.00632
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.18521 0.00000 0.00000 -0.16528 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.07315 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.07315 0.00000 0.00000 -0.35855
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.02882 0.00000 0.00000 0.01007 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00321 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00321 0.00000 0.00000 -0.04127
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGU)--V
|
|
Eigenvalues -- 0.54118 0.71202 0.75124 0.75124 0.85215
|
|
1 1 C 1S 0.00000 0.04704 0.00000 0.00000 0.11381
|
|
2 2S 0.00000 -0.22213 0.00000 0.00000 -0.13884
|
|
3 3S 0.00000 -0.08615 0.00000 0.00000 -0.06256
|
|
4 4S 0.00000 10.37737 0.00000 0.00000 8.34008
|
|
5 5PX -0.21780 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.08154 0.00000 0.00000 0.22056
|
|
8 6PX -0.51949 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.75490 0.00000 0.00000 -0.70607
|
|
11 7PX 1.60851 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -3.63656 0.00000 0.00000 -3.37210
|
|
14 8D 0 0.00000 0.05693 0.00000 0.00000 0.05563
|
|
15 8D+1 0.00632 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.00945 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00945 0.00000 0.00000
|
|
19 9D 0 0.00000 0.52559 0.00000 0.00000 1.02537
|
|
20 9D+1 -0.35855 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.59950 0.00000
|
|
23 9D-2 0.00000 0.00000 0.59950 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.09230 0.00000 0.00000 -0.05220
|
|
25 10F+1 0.04127 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00512 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00512 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.04704 0.00000 0.00000 -0.11381
|
|
32 2S 0.00000 0.22213 0.00000 0.00000 0.13884
|
|
33 3S 0.00000 0.08615 0.00000 0.00000 0.06256
|
|
34 4S 0.00000 -10.37737 0.00000 0.00000 -8.34008
|
|
35 5PX 0.21780 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.08154 0.00000 0.00000 0.22056
|
|
38 6PX 0.51949 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -1.75490 0.00000 0.00000 -0.70607
|
|
41 7PX -1.60851 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -3.63656 0.00000 0.00000 -3.37210
|
|
44 8D 0 0.00000 -0.05693 0.00000 0.00000 -0.05563
|
|
45 8D+1 0.00632 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 -0.00945 0.00000
|
|
48 8D-2 0.00000 0.00000 -0.00945 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.52559 0.00000 0.00000 -1.02537
|
|
50 9D+1 -0.35855 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.59950 0.00000
|
|
53 9D-2 0.00000 0.00000 0.59950 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.09230 0.00000 0.00000 -0.05220
|
|
55 10F+1 -0.04127 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00512 0.00000
|
|
58 10F-2 0.00000 0.00000 -0.00512 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (PIG)--V
|
|
Eigenvalues -- 0.96934 0.96934 1.07262 1.07262 1.33325
|
|
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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.04207 0.00000 0.00000 -0.15994
|
|
6 5PY 0.04207 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.38858 0.00000 0.00000 -1.05177
|
|
9 6PY 0.38858 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.14086 0.00000 0.00000 -1.18380
|
|
12 7PY -0.14086 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00372 0.00000 0.00000 -0.03074
|
|
16 8D-1 -0.00372 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.03037 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.03037 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.67603 0.00000 0.00000 1.96599
|
|
21 9D-1 0.67603 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.94722 0.00000
|
|
23 9D-2 0.00000 0.00000 0.94722 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.01457 0.00000 0.00000 -0.14152
|
|
26 10F-1 0.01457 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.00416 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.00416 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.04207 0.00000 0.00000 0.15994
|
|
36 5PY 0.04207 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.38858 0.00000 0.00000 1.05177
|
|
39 6PY 0.38858 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 -0.14086 0.00000 0.00000 1.18380
|
|
42 7PY -0.14086 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00372 0.00000 0.00000 -0.03074
|
|
46 8D-1 0.00372 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.03037 0.00000
|
|
48 8D-2 0.00000 0.00000 0.03037 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 -0.67603 0.00000 0.00000 1.96599
|
|
51 9D-1 -0.67603 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.94722 0.00000
|
|
53 9D-2 0.00000 0.00000 -0.94722 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.01457 0.00000 0.00000 0.14152
|
|
56 10F-1 0.01457 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00416 0.00000
|
|
58 10F-2 0.00000 0.00000 -0.00416 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.33325 1.34360 1.69055 2.25875 2.25875
|
|
1 1 C 1S 0.00000 -0.07428 -0.03281 0.00000 0.00000
|
|
2 2S 0.00000 -1.12124 0.89275 0.00000 0.00000
|
|
3 3S 0.00000 -0.50360 0.40278 0.00000 0.00000
|
|
4 4S 0.00000 0.63816 5.24022 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.86528
|
|
6 5PY -0.15994 0.00000 0.00000 -0.86528 0.00000
|
|
7 5PZ 0.00000 -0.16949 -0.48146 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.96543
|
|
9 6PY -1.05177 0.00000 0.00000 0.96543 0.00000
|
|
10 6PZ 0.00000 0.35983 -1.27015 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.36610
|
|
12 7PY -1.18380 0.00000 0.00000 -0.36610 0.00000
|
|
13 7PZ 0.00000 -1.24680 -2.11563 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.03405 -0.15552 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.05831
|
|
16 8D-1 -0.03074 0.00000 0.00000 0.05831 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 1.34684 1.18896 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02610
|
|
21 9D-1 1.96599 0.00000 0.00000 0.02610 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.08993 0.07869 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.13130
|
|
26 10F-1 -0.14152 0.00000 0.00000 -0.13130 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.07428 0.03281 0.00000 0.00000
|
|
32 2S 0.00000 -1.12124 -0.89275 0.00000 0.00000
|
|
33 3S 0.00000 -0.50360 -0.40278 0.00000 0.00000
|
|
34 4S 0.00000 0.63816 -5.24022 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.86528
|
|
36 5PY 0.15994 0.00000 0.00000 -0.86528 0.00000
|
|
37 5PZ 0.00000 0.16949 -0.48146 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.96543
|
|
39 6PY 1.05177 0.00000 0.00000 0.96543 0.00000
|
|
40 6PZ 0.00000 -0.35983 -1.27015 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.36610
|
|
42 7PY 1.18380 0.00000 0.00000 -0.36610 0.00000
|
|
43 7PZ 0.00000 1.24680 -2.11563 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.03405 0.15552 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.05831
|
|
46 8D-1 -0.03074 0.00000 0.00000 -0.05831 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 1.34684 -1.18896 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02610
|
|
51 9D-1 1.96599 0.00000 0.00000 -0.02610 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.08993 0.07869 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.13130
|
|
56 10F-1 0.14152 0.00000 0.00000 -0.13130 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (DLTG)--
|
|
Eigenvalues -- 2.37537 2.54340 2.54340 2.63802 2.72385
|
|
1 1 C 1S -0.02584 0.00000 0.00000 -0.12686 0.00000
|
|
2 2S 0.17636 0.00000 0.00000 1.18774 0.00000
|
|
3 3S 0.21103 0.00000 0.00000 0.99633 0.00000
|
|
4 4S -0.15783 0.00000 0.00000 8.48920 0.00000
|
|
5 5PX 0.00000 0.00000 -0.90229 0.00000 0.00000
|
|
6 5PY 0.00000 -0.90229 0.00000 0.00000 0.00000
|
|
7 5PZ -0.57667 0.00000 0.00000 0.71593 0.00000
|
|
8 6PX 0.00000 0.00000 1.51860 0.00000 0.00000
|
|
9 6PY 0.00000 1.51860 0.00000 0.00000 0.00000
|
|
10 6PZ 0.65321 0.00000 0.00000 -3.86621 0.00000
|
|
11 7PX 0.00000 0.00000 -0.30585 0.00000 0.00000
|
|
12 7PY 0.00000 -0.30585 0.00000 0.00000 0.00000
|
|
13 7PZ -0.12224 0.00000 0.00000 -2.80792 0.00000
|
|
14 8D 0 0.09646 0.00000 0.00000 0.13470 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.01598 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01598 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.24583
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.39667 0.00000 0.00000 1.41079 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.59663 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.59663 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.21065
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.35467 0.00000 0.00000 -0.17301 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.09721 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.09721 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.56867
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S -0.02584 0.00000 0.00000 0.12686 0.00000
|
|
32 2S 0.17636 0.00000 0.00000 -1.18774 0.00000
|
|
33 3S 0.21103 0.00000 0.00000 -0.99633 0.00000
|
|
34 4S -0.15783 0.00000 0.00000 -8.48920 0.00000
|
|
35 5PX 0.00000 0.00000 0.90229 0.00000 0.00000
|
|
36 5PY 0.00000 0.90229 0.00000 0.00000 0.00000
|
|
37 5PZ 0.57667 0.00000 0.00000 0.71593 0.00000
|
|
38 6PX 0.00000 0.00000 -1.51860 0.00000 0.00000
|
|
39 6PY 0.00000 -1.51860 0.00000 0.00000 0.00000
|
|
40 6PZ -0.65321 0.00000 0.00000 -3.86621 0.00000
|
|
41 7PX 0.00000 0.00000 0.30585 0.00000 0.00000
|
|
42 7PY 0.00000 0.30585 0.00000 0.00000 0.00000
|
|
43 7PZ 0.12224 0.00000 0.00000 -2.80792 0.00000
|
|
44 8D 0 0.09646 0.00000 0.00000 -0.13470 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.01598 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.01598 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.24583
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.39667 0.00000 0.00000 -1.41079 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.59663 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.59663 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.21065
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.35467 0.00000 0.00000 -0.17301 0.00000
|
|
55 10F+1 0.00000 0.00000 0.09721 0.00000 0.00000
|
|
56 10F-1 0.00000 0.09721 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.56867
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(DLTG)-- (PHIU)-- (PHIU)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 2.72385 2.79575 2.79575 2.81277 2.81277
|
|
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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.22244
|
|
6 5PY 0.00000 0.00000 0.00000 0.22244 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.16501
|
|
9 6PY 0.00000 0.00000 0.00000 -0.16501 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01648
|
|
12 7PY 0.00000 0.00000 0.00000 0.01648 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.62021
|
|
16 8D-1 0.00000 0.00000 0.00000 0.62021 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.24583 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.38202
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.38202 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.21065 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.25676
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.25676 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.56867 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.66734 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.66734 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.22244
|
|
36 5PY 0.00000 0.00000 0.00000 0.22244 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.16501
|
|
39 6PY 0.00000 0.00000 0.00000 -0.16501 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01648
|
|
42 7PY 0.00000 0.00000 0.00000 0.01648 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.62021
|
|
46 8D-1 0.00000 0.00000 0.00000 -0.62021 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 -0.24583 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.38202
|
|
51 9D-1 0.00000 0.00000 0.00000 0.38202 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.21065 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.25676
|
|
56 10F-1 0.00000 0.00000 0.00000 -0.25676 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 -0.56867 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.66734 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.66734 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(SGG)--V (PHIG)-- (PHIG)-- (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 3.05408 3.18786 3.18786 3.26427 3.26427
|
|
1 1 C 1S -0.17766 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.24495 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.69634 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.06208 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.16060 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.12858 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.41433 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.74206 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.79045
|
|
18 8D-2 0.00000 0.00000 0.00000 0.79045 0.00000
|
|
19 9D 0 -0.72838 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.32806
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.32806 0.00000
|
|
24 10F 0 0.15316 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.22321
|
|
28 10F-2 0.00000 0.00000 0.00000 0.22321 0.00000
|
|
29 10F+3 0.00000 0.00000 0.75495 0.00000 0.00000
|
|
30 10F-3 0.00000 0.75495 0.00000 0.00000 0.00000
|
|
31 2 C 1S -0.17766 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.24495 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.69634 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.06208 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.16060 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.12858 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.41433 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.74206 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.79045
|
|
48 8D-2 0.00000 0.00000 0.00000 0.79045 0.00000
|
|
49 9D 0 -0.72838 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.32806
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.32806 0.00000
|
|
54 10F 0 -0.15316 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.22321
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.22321 0.00000
|
|
59 10F+3 0.00000 0.00000 -0.75495 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.75495 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PIG)--V (PIG)--V (DLTU)-- (DLTU)-- (SGU)--V
|
|
Eigenvalues -- 3.27922 3.27922 3.34942 3.34942 3.59122
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03865
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.68007
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.46147
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.33075
|
|
5 5PX 0.00000 0.24186 0.00000 0.00000 0.00000
|
|
6 5PY 0.24186 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24637
|
|
8 6PX 0.00000 -1.58464 0.00000 0.00000 0.00000
|
|
9 6PY -1.58464 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.89253
|
|
11 7PX 0.00000 -0.67142 0.00000 0.00000 0.00000
|
|
12 7PY -0.67142 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.94182
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.22492
|
|
15 8D+1 0.00000 -0.48059 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.48059 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.81025 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.81025 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.79484
|
|
20 9D+1 0.00000 1.75199 0.00000 0.00000 0.00000
|
|
21 9D-1 1.75199 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.64036 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.64036 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.85742
|
|
25 10F+1 0.00000 -0.83081 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.83081 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.28708 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.28708 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03865
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.68007
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.46147
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -2.33075
|
|
35 5PX 0.00000 -0.24186 0.00000 0.00000 0.00000
|
|
36 5PY -0.24186 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24637
|
|
38 6PX 0.00000 1.58464 0.00000 0.00000 0.00000
|
|
39 6PY 1.58464 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.89253
|
|
41 7PX 0.00000 0.67142 0.00000 0.00000 0.00000
|
|
42 7PY 0.67142 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.94182
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.22492
|
|
45 8D+1 0.00000 -0.48059 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.48059 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.81025 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.81025 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.79484
|
|
50 9D+1 0.00000 1.75199 0.00000 0.00000 0.00000
|
|
51 9D-1 1.75199 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.64036 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.64036 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.85742
|
|
55 10F+1 0.00000 0.83081 0.00000 0.00000 0.00000
|
|
56 10F-1 0.83081 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.28708 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.28708 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 3.77963 3.77963 3.83523 3.83523 3.96132
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.62727
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.16139
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.49170
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.07750
|
|
5 5PX 0.00000 -0.19379 0.00000 0.00000 0.00000
|
|
6 5PY -0.19379 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.71502
|
|
8 6PX 0.00000 -0.12100 0.00000 0.00000 0.00000
|
|
9 6PY -0.12100 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.65630
|
|
11 7PX 0.00000 0.04743 0.00000 0.00000 0.00000
|
|
12 7PY 0.04743 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.68881
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.36195
|
|
15 8D+1 0.00000 0.59095 0.00000 0.00000 0.00000
|
|
16 8D-1 0.59095 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.27260 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.27260 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.23348
|
|
20 9D+1 0.00000 -0.40014 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.40014 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.23922 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.23922 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.59066
|
|
25 10F+1 0.00000 0.67396 0.00000 0.00000 0.00000
|
|
26 10F-1 0.67396 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.96119 0.00000
|
|
28 10F-2 0.00000 0.00000 0.96119 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.62727
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 2.16139
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.49170
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -1.07750
|
|
35 5PX 0.00000 -0.19379 0.00000 0.00000 0.00000
|
|
36 5PY -0.19379 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.71502
|
|
38 6PX 0.00000 -0.12100 0.00000 0.00000 0.00000
|
|
39 6PY -0.12100 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.65630
|
|
41 7PX 0.00000 0.04743 0.00000 0.00000 0.00000
|
|
42 7PY 0.04743 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.68881
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.36195
|
|
45 8D+1 0.00000 -0.59095 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.59095 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.27260 0.00000
|
|
48 8D-2 0.00000 0.00000 0.27260 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -1.23348
|
|
50 9D+1 0.00000 0.40014 0.00000 0.00000 0.00000
|
|
51 9D-1 0.40014 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.23922 0.00000
|
|
53 9D-2 0.00000 0.00000 0.23922 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.59066
|
|
55 10F+1 0.00000 0.67396 0.00000 0.00000 0.00000
|
|
56 10F-1 0.67396 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.96119 0.00000
|
|
58 10F-2 0.00000 0.00000 0.96119 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 4.38695 4.96853 4.96853 5.25976 13.25376
|
|
1 1 C 1S -0.25325 0.00000 0.00000 -0.56141 1.66285
|
|
2 2S -0.01673 0.00000 0.00000 -0.94576 8.44389
|
|
3 3S 0.72535 0.00000 0.00000 1.88841 -1.50008
|
|
4 4S -0.41487 0.00000 0.00000 0.11608 7.64911
|
|
5 5PX 0.00000 -0.20753 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.20753 0.00000 0.00000
|
|
7 5PZ -0.45259 0.00000 0.00000 -0.81945 0.22585
|
|
8 6PX 0.00000 1.90608 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 1.90608 0.00000 0.00000
|
|
10 6PZ -0.42690 0.00000 0.00000 0.69066 -7.75868
|
|
11 7PX 0.00000 0.23593 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.23593 0.00000 0.00000
|
|
13 7PZ 0.30072 0.00000 0.00000 0.14647 -2.80322
|
|
14 8D 0 1.07347 0.00000 0.00000 -0.02430 1.05576
|
|
15 8D+1 0.00000 -0.96381 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.96381 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.21019 0.00000 0.00000 -0.65873 2.74511
|
|
20 9D+1 0.00000 -1.25743 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.25743 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.48640 0.00000 0.00000 0.70276 -0.76380
|
|
25 10F+1 0.00000 1.25730 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 1.25730 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.25325 0.00000 0.00000 -0.56141 -1.66285
|
|
32 2S 0.01673 0.00000 0.00000 -0.94576 -8.44389
|
|
33 3S -0.72535 0.00000 0.00000 1.88841 1.50008
|
|
34 4S 0.41487 0.00000 0.00000 0.11608 -7.64911
|
|
35 5PX 0.00000 0.20753 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.20753 0.00000 0.00000
|
|
37 5PZ -0.45259 0.00000 0.00000 0.81945 0.22585
|
|
38 6PX 0.00000 -1.90608 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -1.90608 0.00000 0.00000
|
|
40 6PZ -0.42690 0.00000 0.00000 -0.69066 -7.75868
|
|
41 7PX 0.00000 -0.23593 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.23593 0.00000 0.00000
|
|
43 7PZ 0.30072 0.00000 0.00000 -0.14647 -2.80322
|
|
44 8D 0 -1.07347 0.00000 0.00000 -0.02430 -1.05576
|
|
45 8D+1 0.00000 -0.96381 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.96381 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.21019 0.00000 0.00000 -0.65873 -2.74511
|
|
50 9D+1 0.00000 -1.25743 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -1.25743 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.48640 0.00000 0.00000 -0.70276 -0.76380
|
|
55 10F+1 0.00000 -1.25730 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -1.25730 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00317
|
|
2 2S -0.11405 0.26384
|
|
3 3S 0.01210 0.06622 0.01836
|
|
4 4S -0.05040 0.15121 0.03878 0.10496
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05339
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00306 -0.00027 0.00026 0.01896 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07084
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00710 0.02079 0.00554 0.03468 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03946
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01341 0.03116 0.00792 0.02747 0.00000
|
|
14 8D 0 -0.00174 0.00475 0.00119 0.00080 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00466
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00021 0.00038 0.00009 -0.00154 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00607
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00052 -0.00180 -0.00045 -0.00023 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00710 -0.00926 -0.00187 0.01687 0.00000
|
|
32 2S -0.00926 -0.00294 -0.00192 -0.07074 0.00000
|
|
33 3S -0.00187 -0.00192 -0.00078 -0.01876 0.00000
|
|
34 4S 0.01687 -0.07074 -0.01876 -0.08011 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05339
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.02964 0.07297 0.01839 0.04156 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07084
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.03578 0.08726 0.02204 0.05520 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03946
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.01597 0.03716 0.00942 0.02932 0.00000
|
|
44 8D 0 -0.00348 0.00732 0.00181 0.00292 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00466
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00334 0.00674 0.00167 0.00373 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00607
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00148 0.00305 0.00075 0.00126 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.05339
|
|
7 5PZ 0.00000 0.02019
|
|
8 6PX 0.00000 0.00000 0.09400
|
|
9 6PY 0.07084 0.00000 0.00000 0.09400
|
|
10 6PZ 0.00000 0.02405 0.00000 0.00000 0.03035
|
|
11 7PX 0.00000 0.00000 0.05236 0.00000 0.00000
|
|
12 7PY 0.03946 0.00000 0.00000 0.05236 0.00000
|
|
13 7PZ 0.00000 0.01015 0.00000 0.00000 0.01460
|
|
14 8D 0 0.00000 -0.00204 0.00000 0.00000 -0.00206
|
|
15 8D+1 0.00000 0.00000 -0.00619 0.00000 0.00000
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46 47 48 49 50
|
|
46 8D-1 0.00041
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00017
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
51 9D-1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
56 10F-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00069
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00005
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
56 10F-1 0.00027 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00011
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00317
|
|
2 2S -0.11405 0.26384
|
|
3 3S 0.01210 0.06622 0.01836
|
|
4 4S -0.05040 0.15121 0.03878 0.10496
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05339
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00306 -0.00027 0.00026 0.01896 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07084
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00710 0.02079 0.00554 0.03468 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03946
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01341 0.03116 0.00792 0.02747 0.00000
|
|
14 8D 0 -0.00174 0.00475 0.00119 0.00080 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00466
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00021 0.00038 0.00009 -0.00154 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00607
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00052 -0.00180 -0.00045 -0.00023 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00710 -0.00926 -0.00187 0.01687 0.00000
|
|
32 2S -0.00926 -0.00294 -0.00192 -0.07074 0.00000
|
|
33 3S -0.00187 -0.00192 -0.00078 -0.01876 0.00000
|
|
34 4S 0.01687 -0.07074 -0.01876 -0.08011 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05339
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.02964 0.07297 0.01839 0.04156 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07084
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.03578 0.08726 0.02204 0.05520 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03946
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.01597 0.03716 0.00942 0.02932 0.00000
|
|
44 8D 0 -0.00348 0.00732 0.00181 0.00292 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00466
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00334 0.00674 0.00167 0.00373 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00607
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00148 0.00305 0.00075 0.00126 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.05339
|
|
7 5PZ 0.00000 0.02019
|
|
8 6PX 0.00000 0.00000 0.09400
|
|
9 6PY 0.07084 0.00000 0.00000 0.09400
|
|
10 6PZ 0.00000 0.02405 0.00000 0.00000 0.03035
|
|
11 7PX 0.00000 0.00000 0.05236 0.00000 0.00000
|
|
12 7PY 0.03946 0.00000 0.00000 0.05236 0.00000
|
|
13 7PZ 0.00000 0.01015 0.00000 0.00000 0.01460
|
|
14 8D 0 0.00000 -0.00204 0.00000 0.00000 -0.00206
|
|
15 8D+1 0.00000 0.00000 -0.00619 0.00000 0.00000
|
|
16 8D-1 -0.00466 0.00000 0.00000 -0.00619 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00186 0.00000 0.00000 -0.00219
|
|
20 9D+1 0.00000 0.00000 -0.00805 0.00000 0.00000
|
|
21 9D-1 -0.00607 0.00000 0.00000 -0.00805 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00085 0.00000 0.00000 0.00087
|
|
25 10F+1 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
26 10F-1 0.00237 0.00000 0.00000 0.00315 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.02964 0.00000 0.00000 0.03578
|
|
32 2S 0.00000 -0.07297 0.00000 0.00000 -0.08726
|
|
33 3S 0.00000 -0.01839 0.00000 0.00000 -0.02204
|
|
34 4S 0.00000 -0.04156 0.00000 0.00000 -0.05520
|
|
35 5PX 0.00000 0.00000 0.07084 0.00000 0.00000
|
|
36 5PY 0.05339 0.00000 0.00000 0.07084 0.00000
|
|
37 5PZ 0.00000 -0.00038 0.00000 0.00000 0.00539
|
|
38 6PX 0.00000 0.00000 0.09400 0.00000 0.00000
|
|
39 6PY 0.07084 0.00000 0.00000 0.09400 0.00000
|
|
40 6PZ 0.00000 0.00539 0.00000 0.00000 0.01341
|
|
41 7PX 0.00000 0.00000 0.05236 0.00000 0.00000
|
|
42 7PY 0.03946 0.00000 0.00000 0.05236 0.00000
|
|
43 7PZ 0.00000 0.00846 0.00000 0.00000 0.01307
|
|
44 8D 0 0.00000 -0.00135 0.00000 0.00000 -0.00102
|
|
45 8D+1 0.00000 0.00000 0.00619 0.00000 0.00000
|
|
46 8D-1 0.00466 0.00000 0.00000 0.00619 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00013 0.00000 0.00000 0.00038
|
|
50 9D+1 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
51 9D-1 0.00607 0.00000 0.00000 0.00805 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00051 0.00000 0.00000 -0.00037
|
|
55 10F+1 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
56 10F-1 0.00237 0.00000 0.00000 0.00315 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.02916
|
|
12 7PY 0.00000 0.02916
|
|
13 7PZ 0.00000 0.00000 0.00882
|
|
14 8D 0 0.00000 0.00000 -0.00047 0.00029
|
|
15 8D+1 -0.00345 0.00000 0.00000 0.00000 0.00041
|
|
16 8D-1 0.00000 -0.00345 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00090 0.00020 0.00000
|
|
20 9D+1 -0.00449 0.00000 0.00000 0.00000 0.00053
|
|
21 9D-1 0.00000 -0.00449 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00022 -0.00012 0.00000
|
|
25 10F+1 0.00175 0.00000 0.00000 0.00000 -0.00021
|
|
26 10F-1 0.00000 0.00175 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.01597 -0.00348 0.00000
|
|
32 2S 0.00000 0.00000 -0.03716 0.00732 0.00000
|
|
33 3S 0.00000 0.00000 -0.00942 0.00181 0.00000
|
|
34 4S 0.00000 0.00000 -0.02932 0.00292 0.00000
|
|
35 5PX 0.03946 0.00000 0.00000 0.00000 -0.00466
|
|
36 5PY 0.00000 0.03946 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00846 0.00135 0.00000
|
|
38 6PX 0.05236 0.00000 0.00000 0.00000 -0.00619
|
|
39 6PY 0.00000 0.05236 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.01307 0.00102 0.00000
|
|
41 7PX 0.02916 0.00000 0.00000 0.00000 -0.00345
|
|
42 7PY 0.00000 0.02916 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00868 -0.00019 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00019 0.00027 0.00000
|
|
45 8D+1 0.00345 0.00000 0.00000 0.00000 -0.00041
|
|
46 8D-1 0.00000 0.00345 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00073 0.00013 0.00000
|
|
50 9D+1 0.00449 0.00000 0.00000 0.00000 -0.00053
|
|
51 9D-1 0.00000 0.00449 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00010 0.00011 0.00000
|
|
55 10F+1 0.00175 0.00000 0.00000 0.00000 -0.00021
|
|
56 10F-1 0.00000 0.00175 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00041
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00017
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
21 9D-1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
26 10F-1 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00334 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00674 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00373 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00607
|
|
36 5PY -0.00466 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00805
|
|
39 6PY -0.00619 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00449
|
|
42 7PY -0.00345 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00073 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00053
|
|
46 8D-1 -0.00041 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
51 9D-1 -0.00053 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
56 10F-1 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00069
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00005
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
26 10F-1 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00148 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00305 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00075 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
36 5PY -0.00607 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00051 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00315
|
|
39 6PY -0.00805 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00175
|
|
42 7PY -0.00449 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
46 8D-1 -0.00053 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
51 9D-1 -0.00069 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
56 10F-1 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00011
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00237 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00315 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00175 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 C 1S 1.00317
|
|
32 2S -0.11405 0.26384
|
|
33 3S 0.01210 0.06622 0.01836
|
|
34 4S -0.05040 0.15121 0.03878 0.10496
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05339
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00306 0.00027 -0.00026 -0.01896 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07084
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00710 -0.02079 -0.00554 -0.03468 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03946
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01341 -0.03116 -0.00792 -0.02747 0.00000
|
|
44 8D 0 -0.00174 0.00475 0.00119 0.00080 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00466
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00021 0.00038 0.00009 -0.00154 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00607
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00052 0.00180 0.00045 0.00023 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.05339
|
|
37 5PZ 0.00000 0.02019
|
|
38 6PX 0.00000 0.00000 0.09400
|
|
39 6PY 0.07084 0.00000 0.00000 0.09400
|
|
40 6PZ 0.00000 0.02405 0.00000 0.00000 0.03035
|
|
41 7PX 0.00000 0.00000 0.05236 0.00000 0.00000
|
|
42 7PY 0.03946 0.00000 0.00000 0.05236 0.00000
|
|
43 7PZ 0.00000 0.01015 0.00000 0.00000 0.01460
|
|
44 8D 0 0.00000 0.00204 0.00000 0.00000 0.00206
|
|
45 8D+1 0.00000 0.00000 0.00619 0.00000 0.00000
|
|
46 8D-1 0.00466 0.00000 0.00000 0.00619 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00186 0.00000 0.00000 0.00219
|
|
50 9D+1 0.00000 0.00000 0.00805 0.00000 0.00000
|
|
51 9D-1 0.00607 0.00000 0.00000 0.00805 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00085 0.00000 0.00000 0.00087
|
|
55 10F+1 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
56 10F-1 0.00237 0.00000 0.00000 0.00315 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.02916
|
|
42 7PY 0.00000 0.02916
|
|
43 7PZ 0.00000 0.00000 0.00882
|
|
44 8D 0 0.00000 0.00000 0.00047 0.00029
|
|
45 8D+1 0.00345 0.00000 0.00000 0.00000 0.00041
|
|
46 8D-1 0.00000 0.00345 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00090 0.00020 0.00000
|
|
50 9D+1 0.00449 0.00000 0.00000 0.00000 0.00053
|
|
51 9D-1 0.00000 0.00449 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00022 0.00012 0.00000
|
|
55 10F+1 0.00175 0.00000 0.00000 0.00000 0.00021
|
|
56 10F-1 0.00000 0.00175 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00041
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00017
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
51 9D-1 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
56 10F-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00069
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00005
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
56 10F-1 0.00027 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00011
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.00635
|
|
2 2S -0.02357 0.52769
|
|
3 3S 0.01251 0.10132 0.03672
|
|
4 4S -0.01487 0.25248 0.04156 0.20991
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10678
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08665
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01751
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00092 -0.00003 0.00250 0.00000
|
|
32 2S -0.00092 -0.00229 -0.00084 -0.07056 0.00000
|
|
33 3S -0.00003 -0.00084 -0.00013 -0.01081 0.00000
|
|
34 4S 0.00250 -0.07056 -0.01081 -0.11243 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00276
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00059 0.02685 0.00397 0.00869 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01703
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00845 0.08806 0.01784 0.03833 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00953
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00375 0.04486 0.00780 0.03497 0.00000
|
|
44 8D 0 -0.00026 0.00223 0.00067 0.00023 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00087
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00126 0.00571 0.00166 0.00130 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00338
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00042 0.00064 0.00044 0.00004 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.10678
|
|
7 5PZ 0.00000 0.04038
|
|
8 6PX 0.00000 0.00000 0.18800
|
|
9 6PY 0.08665 0.00000 0.00000 0.18800
|
|
10 6PZ 0.00000 0.02942 0.00000 0.00000 0.06070
|
|
11 7PX 0.00000 0.00000 0.07063 0.00000 0.00000
|
|
12 7PY 0.01751 0.00000 0.00000 0.07063 0.00000
|
|
13 7PZ 0.00000 0.00450 0.00000 0.00000 0.01969
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00059 0.00000 0.00000 -0.00845
|
|
32 2S 0.00000 0.02685 0.00000 0.00000 0.08806
|
|
33 3S 0.00000 0.00397 0.00000 0.00000 0.01784
|
|
34 4S 0.00000 0.00869 0.00000 0.00000 0.03833
|
|
35 5PX 0.00000 0.00000 0.01703 0.00000 0.00000
|
|
36 5PY 0.00276 0.00000 0.00000 0.01703 0.00000
|
|
37 5PZ 0.00000 0.00011 0.00000 0.00000 -0.00291
|
|
38 6PX 0.00000 0.00000 0.06546 0.00000 0.00000
|
|
39 6PY 0.01703 0.00000 0.00000 0.06546 0.00000
|
|
40 6PZ 0.00000 -0.00291 0.00000 0.00000 -0.01036
|
|
41 7PX 0.00000 0.00000 0.04256 0.00000 0.00000
|
|
42 7PY 0.00953 0.00000 0.00000 0.04256 0.00000
|
|
43 7PZ 0.00000 -0.00044 0.00000 0.00000 -0.00014
|
|
44 8D 0 0.00000 0.00065 0.00000 0.00000 0.00025
|
|
45 8D+1 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
46 8D-1 0.00087 0.00000 0.00000 0.00236 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00003 0.00000 0.00000 0.00002
|
|
50 9D+1 0.00000 0.00000 0.00885 0.00000 0.00000
|
|
51 9D-1 0.00338 0.00000 0.00000 0.00885 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00025 0.00000 0.00000 -0.00001
|
|
55 10F+1 0.00000 0.00000 0.00159 0.00000 0.00000
|
|
56 10F-1 0.00122 0.00000 0.00000 0.00159 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.05833
|
|
12 7PY 0.00000 0.05833
|
|
13 7PZ 0.00000 0.00000 0.01764
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00058
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00081
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00056
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.00375 -0.00026 0.00000
|
|
32 2S 0.00000 0.00000 0.04486 0.00223 0.00000
|
|
33 3S 0.00000 0.00000 0.00780 0.00067 0.00000
|
|
34 4S 0.00000 0.00000 0.03497 0.00023 0.00000
|
|
35 5PX 0.00953 0.00000 0.00000 0.00000 0.00087
|
|
36 5PY 0.00000 0.00953 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.00044 0.00065 0.00000
|
|
38 6PX 0.04256 0.00000 0.00000 0.00000 0.00236
|
|
39 6PY 0.00000 0.04256 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.00014 0.00025 0.00000
|
|
41 7PX 0.04180 0.00000 0.00000 0.00000 0.00051
|
|
42 7PY 0.00000 0.04180 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00415 0.00001 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00001 0.00013 0.00000
|
|
45 8D+1 0.00051 0.00000 0.00000 0.00000 0.00020
|
|
46 8D-1 0.00000 0.00051 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00030 -0.00001 0.00000
|
|
50 9D+1 0.00305 0.00000 0.00000 0.00000 0.00025
|
|
51 9D-1 0.00000 0.00305 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
55 10F+1 0.00015 0.00000 0.00000 0.00000 0.00015
|
|
56 10F-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00081
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00035
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00138
|
|
21 9D-1 0.00056 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00571 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00166 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00130 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00338
|
|
36 5PY 0.00087 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00885
|
|
39 6PY 0.00236 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00305
|
|
42 7PY 0.00051 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
46 8D-1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
51 9D-1 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
56 10F-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00138
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00010
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00042 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00044 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
36 5PY 0.00338 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00159
|
|
39 6PY 0.00885 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
42 7PY 0.00305 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
46 8D-1 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
51 9D-1 0.00043 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 10F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00021
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00122 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00159 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 C 1S 2.00635
|
|
32 2S -0.02357 0.52769
|
|
33 3S 0.01251 0.10132 0.03672
|
|
34 4S -0.01487 0.25248 0.04156 0.20991
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.10678
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.08665
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01751
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.10678
|
|
37 5PZ 0.00000 0.04038
|
|
38 6PX 0.00000 0.00000 0.18800
|
|
39 6PY 0.08665 0.00000 0.00000 0.18800
|
|
40 6PZ 0.00000 0.02942 0.00000 0.00000 0.06070
|
|
41 7PX 0.00000 0.00000 0.07063 0.00000 0.00000
|
|
42 7PY 0.01751 0.00000 0.00000 0.07063 0.00000
|
|
43 7PZ 0.00000 0.00450 0.00000 0.00000 0.01969
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.05833
|
|
42 7PY 0.00000 0.05833
|
|
43 7PZ 0.00000 0.00000 0.01764
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00058
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00081
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00056
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00081
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00035
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00138
|
|
51 9D-1 0.00056 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00138
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00010
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00021
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96723 0.98361 0.98361 0.00000
|
|
2 2S 0.95166 0.47583 0.47583 0.00000
|
|
3 3S 0.21268 0.10634 0.10634 0.00000
|
|
4 4S 0.38134 0.19067 0.19067 0.00000
|
|
5 5PX 0.24574 0.12287 0.12287 0.00000
|
|
6 5PY 0.24574 0.12287 0.12287 0.00000
|
|
7 5PZ 0.11092 0.05546 0.05546 0.00000
|
|
8 6PX 0.48313 0.24156 0.24156 0.00000
|
|
9 6PY 0.48313 0.24156 0.24156 0.00000
|
|
10 6PZ 0.23245 0.11622 0.11622 0.00000
|
|
11 7PX 0.24407 0.12203 0.12203 0.00000
|
|
12 7PY 0.24407 0.12203 0.12203 0.00000
|
|
13 7PZ 0.12959 0.06480 0.06480 0.00000
|
|
14 8D 0 0.00473 0.00236 0.00236 0.00000
|
|
15 8D+1 0.00572 0.00286 0.00286 0.00000
|
|
16 8D-1 0.00572 0.00286 0.00286 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00831 0.00416 0.00416 0.00000
|
|
20 9D+1 0.01794 0.00897 0.00897 0.00000
|
|
21 9D-1 0.01794 0.00897 0.00897 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00108 0.00054 0.00054 0.00000
|
|
25 10F+1 0.00340 0.00170 0.00170 0.00000
|
|
26 10F-1 0.00340 0.00170 0.00170 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 1.96723 0.98361 0.98361 0.00000
|
|
32 2S 0.95166 0.47583 0.47583 0.00000
|
|
33 3S 0.21268 0.10634 0.10634 0.00000
|
|
34 4S 0.38134 0.19067 0.19067 0.00000
|
|
35 5PX 0.24574 0.12287 0.12287 0.00000
|
|
36 5PY 0.24574 0.12287 0.12287 0.00000
|
|
37 5PZ 0.11092 0.05546 0.05546 0.00000
|
|
38 6PX 0.48313 0.24156 0.24156 0.00000
|
|
39 6PY 0.48313 0.24156 0.24156 0.00000
|
|
40 6PZ 0.23245 0.11622 0.11622 0.00000
|
|
41 7PX 0.24407 0.12203 0.12203 0.00000
|
|
42 7PY 0.24407 0.12203 0.12203 0.00000
|
|
43 7PZ 0.12959 0.06480 0.06480 0.00000
|
|
44 8D 0 0.00473 0.00236 0.00236 0.00000
|
|
45 8D+1 0.00572 0.00286 0.00286 0.00000
|
|
46 8D-1 0.00572 0.00286 0.00286 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00831 0.00416 0.00416 0.00000
|
|
50 9D+1 0.01794 0.00897 0.00897 0.00000
|
|
51 9D-1 0.01794 0.00897 0.00897 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00108 0.00054 0.00054 0.00000
|
|
55 10F+1 0.00340 0.00170 0.00170 0.00000
|
|
56 10F-1 0.00340 0.00170 0.00170 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.159389 0.840611
|
|
2 C 0.840611 5.159389
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 41.8067
|
|
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= -12.5624 YY= -12.5624 ZZ= -8.8609
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.2338 YY= -1.2338 ZZ= 2.4677
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.0315 YYYY= -15.0315 ZZZZ= -33.7237 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0105 XXZZ= -8.6199 YYZZ= -8.6199
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.533229739174D+01 E-N=-2.064544707995D+02 KE= 7.540426753541D+01
|
|
Symmetry AG KE= 3.568844857150D+01
|
|
Symmetry B1G KE= 3.543682392530D-34
|
|
Symmetry B2G KE= 3.880097713704D-31
|
|
Symmetry B3G KE=-8.771583596441D-20
|
|
Symmetry AU KE= 3.161918548221D-33
|
|
Symmetry B1U KE= 3.520388661222D+01
|
|
Symmetry B2U KE= 2.255966175841D+00
|
|
Symmetry B3U KE= 2.255966175841D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -11.359670 16.028606
|
|
2 (SGU)--O -11.357370 16.056551
|
|
3 (SGG)--O -1.060718 1.815618
|
|
4 (SGU)--O -0.516695 1.545393
|
|
5 (PIU)--O -0.457095 1.127983
|
|
6 (PIU)--O -0.457095 1.127983
|
|
7 (SGG)--V -0.111535 1.201665
|
|
8 (PIG)--V 0.152075 1.010274
|
|
9 (PIG)--V 0.152075 1.010274
|
|
10 (SGU)--V 0.272686 0.571684
|
|
11 (SGG)--V 0.405168 0.865903
|
|
12 (PIU)--V 0.414968 0.841953
|
|
13 (PIU)--V 0.414968 0.841953
|
|
14 (SGG)--V 0.513505 1.233885
|
|
15 (PIG)--V 0.541182 1.365981
|
|
16 (PIG)--V 0.541182 1.365981
|
|
17 (SGU)--V 0.712022 1.249058
|
|
18 (DLTG)--V 0.751245 1.021972
|
|
19 (DLTG)--V 0.751245 1.021972
|
|
20 (SGU)--V 0.852146 2.139757
|
|
21 (PIU)--V 0.969342 1.321173
|
|
22 (PIU)--V 0.969342 1.321173
|
|
23 (DLTU)--V 1.072623 1.286612
|
|
24 (DLTU)--V 1.072623 1.286612
|
|
25 (PIG)--V 1.333246 1.795867
|
|
26 (PIG)--V 1.333246 1.795867
|
|
27 (SGG)--V 1.343605 1.954211
|
|
28 (SGU)--V 1.690551 3.885464
|
|
29 (PIU)--V 2.258747 4.879009
|
|
30 (PIU)--V 2.258747 4.879009
|
|
31 (SGG)--V 2.375375 3.866149
|
|
32 (PIG)--V 2.543395 5.063236
|
|
33 (PIG)--V 2.543395 5.063236
|
|
34 (SGU)--V 2.638017 5.621136
|
|
35 (DLTG)--V 2.723852 3.325627
|
|
36 (DLTG)--V 2.723852 3.325627
|
|
37 (PHIU)--V 2.795747 3.249987
|
|
38 (PHIU)--V 2.795747 3.249987
|
|
39 (PIU)--V 2.812768 4.056583
|
|
40 (PIU)--V 2.812768 4.056583
|
|
41 (SGG)--V 3.054078 4.858976
|
|
42 (PHIG)--V 3.187864 3.647845
|
|
43 (PHIG)--V 3.187864 3.647845
|
|
44 (DLTG)--V 3.264271 4.357629
|
|
45 (DLTG)--V 3.264271 4.357629
|
|
46 (PIG)--V 3.279222 4.225215
|
|
47 (PIG)--V 3.279222 4.225215
|
|
48 (DLTU)--V 3.349421 4.463931
|
|
49 (DLTU)--V 3.349421 4.463931
|
|
50 (SGU)--V 3.591218 4.319961
|
|
51 (PIU)--V 3.779630 4.605413
|
|
52 (PIU)--V 3.779630 4.605413
|
|
53 (DLTU)--V 3.835229 4.428043
|
|
54 (DLTU)--V 3.835229 4.428043
|
|
55 (SGG)--V 3.961323 9.280481
|
|
56 (SGU)--V 4.386953 7.453291
|
|
57 (PIG)--V 4.968534 6.073685
|
|
58 (PIG)--V 4.968534 6.073685
|
|
59 (SGG)--V 5.259760 11.479782
|
|
60 (SGU)--V 13.253755 30.862832
|
|
Total kinetic energy from orbitals= 7.540426753541D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 18:09:41 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\C2\LOOS\01-Apr-2019\0\\#
|
|
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.2425\\Version=ES
|
|
64L-G09RevD.01\State=1-SGG\HF=-75.4014465\MP2=-75.75656\MP3=-75.719265
|
|
2\PUHF=-75.4014465\PMP2-0=-75.75656\MP4SDQ=-75.7542408\CCSD=-75.749550
|
|
6\CCSD(T)=-75.7830694\RMSD=7.799e-09\PG=D*H [C*(C1.C1)]\\@
|
|
|
|
|
|
ERWIN WITH HIS PSI CAN DO
|
|
CALCULATIONS QUITE A FEW.
|
|
BUT ONE THING HAS NOT BEEN SEEN
|
|
JUST WHAT DOES PSI REALLY MEAN.
|
|
-- WALTER HUCKEL, TRANS. BY FELIX BLOCH
|
|
Job cpu time: 0 days 0 hours 3 minutes 46.1 seconds.
|
|
File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 18:09:41 2019.
|