2730 lines
171 KiB
Plaintext
2730 lines
171 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH2_1A1.inp
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Output=CH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189548.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189549.
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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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26-Mar-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 Tue Mar 26 16:53:02 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 CH
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H 1 CH 2 HCH
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Variables:
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CH 1.11793
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HCH 99.85526
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 12 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0
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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 1 0 0.000000 0.000000 1.117929
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3 1 0 1.101432 0.000000 -0.191345
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 H 1.117929 0.000000
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3 H 1.117929 1.710950 0.000000
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Stoichiometry CH2
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Framework group C2V[C2(C),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.179918
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2 1 0 0.000000 0.855475 -0.539754
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3 1 0 0.000000 -0.855475 -0.539754
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---------------------------------------------------------------------
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Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
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Leave Link 202 at Tue Mar 26 16:53:02 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: 3 primitive shells out of 42 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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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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 0.339995817360
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0.7610000000D+00 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.616613727611 -1.019987452081
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.616613727611 -1.019987452081
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.616613727611 -1.019987452081
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.616613727611 -1.019987452081
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.616613727611 -1.019987452081
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.616613727611 -1.019987452081
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.616613727611 -1.019987452081
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.616613727611 -1.019987452081
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.616613727611 -1.019987452081
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.616613727611 -1.019987452081
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.616613727611 -1.019987452081
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.616613727611 -1.019987452081
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0.1057000000D+01 0.1000000000D+01
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There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 23 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 17 symmetry adapted basis functions of B2 symmetry.
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58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
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4 alpha electrons 4 beta electrons
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nuclear repulsion energy 5.9895466256 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 58 RedAO= T EigKep= 3.21D-03 NBF= 23 7 11 17
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NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
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Leave Link 302 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 16:53:02 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-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= -38.9261091656110
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1)
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Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1)
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(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
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(B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
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(A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2)
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(B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1)
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(B2) (A1) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Tue Mar 26 16:53:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475.
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IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
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LenX= 32763450 LenY= 32758784
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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= 1711 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= -38.8641849812158
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DIIS: error= 3.07D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -38.8641849812158 IErMin= 1 ErrMin= 3.07D-02
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ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02
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IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-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= 0.487 Goal= None Shift= 0.000
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GapD= 0.487 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=2.19D-03 MaxDP=3.95D-02 OVMax= 6.84D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -38.8902167411523 Delta-E= -0.026031759936 Rises=F Damp=F
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DIIS: error= 8.08D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -38.8902167411523 IErMin= 2 ErrMin= 8.08D-03
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ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 5.76D-02
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IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02
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Coeff-Com: 0.247D-01 0.975D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.227D-01 0.977D+00
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Gap= 0.451 Goal= None Shift= 0.000
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RMSDP=7.62D-04 MaxDP=2.40D-02 DE=-2.60D-02 OVMax= 1.85D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -38.8916424752696 Delta-E= -0.001425734117 Rises=F Damp=F
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DIIS: error= 2.03D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -38.8916424752696 IErMin= 3 ErrMin= 2.03D-03
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ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-05 BMatP= 1.86D-03
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IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02
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Coeff-Com: -0.171D-01 0.143D+00 0.874D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.167D-01 0.141D+00 0.876D+00
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Gap= 0.447 Goal= None Shift= 0.000
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RMSDP=9.95D-05 MaxDP=1.33D-03 DE=-1.43D-03 OVMax= 4.20D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -38.8917396489362 Delta-E= -0.000097173667 Rises=F Damp=F
|
|
DIIS: error= 2.81D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.8917396489362 IErMin= 4 ErrMin= 2.81D-04
|
|
ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 8.57D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03
|
|
Coeff-Com: 0.482D-02-0.580D-01-0.280D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.481D-02-0.578D-01-0.280D+00 0.133D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=4.24D-05 MaxDP=1.08D-03 DE=-9.72D-05 OVMax= 1.38D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -38.8917440861060 Delta-E= -0.000004437170 Rises=F Damp=F
|
|
DIIS: error= 5.14D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.8917440861060 IErMin= 5 ErrMin= 5.14D-05
|
|
ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.65D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01
|
|
Coeff: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-05 MaxDP=1.61D-04 DE=-4.44D-06 OVMax= 3.79D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -38.8917442719381 Delta-E= -0.000000185832 Rises=F Damp=F
|
|
DIIS: error= 5.21D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.8917442719381 IErMin= 6 ErrMin= 5.21D-06
|
|
ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 5.04D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01
|
|
Coeff: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=3.34D-06 MaxDP=8.07D-05 DE=-1.86D-07 OVMax= 6.15D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.8917442756329 Delta-E= -0.000000003695 Rises=F Damp=F
|
|
DIIS: error= 1.21D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.8917442756329 IErMin= 7 ErrMin= 1.21D-06
|
|
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 8.04D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00
|
|
Coeff-Com: 0.141D+01
|
|
Coeff: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00
|
|
Coeff: 0.141D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=5.31D-07 MaxDP=1.25D-05 DE=-3.69D-09 OVMax= 1.05D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.8917442757649 Delta-E= -0.000000000132 Rises=F Damp=F
|
|
DIIS: error= 2.81D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.8917442757649 IErMin= 8 ErrMin= 2.81D-07
|
|
ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.07D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01
|
|
Coeff-Com: -0.417D+00 0.135D+01
|
|
Coeff: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01
|
|
Coeff: -0.417D+00 0.135D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=5.43D-08 MaxDP=5.95D-07 DE=-1.32D-10 OVMax= 2.14D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.8917442757705 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 4.69D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.8917442757705 IErMin= 9 ErrMin= 4.69D-08
|
|
ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-14 BMatP= 1.53D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03
|
|
Coeff-Com: 0.325D-01-0.241D+00 0.121D+01
|
|
Coeff: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03
|
|
Coeff: 0.325D-01-0.241D+00 0.121D+01
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=9.86D-09 MaxDP=2.00D-07 DE=-5.60D-12 OVMax= 1.98D-07
|
|
|
|
SCF Done: E(ROHF) = -38.8917442758 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.99D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.883316003384D+01 PE=-1.023196262845D+02 EE= 1.860517534930D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 16:53:04 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 1.03D-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 2.29D-04
|
|
Largest core mixing into a valence orbital is 3.62D-05
|
|
Largest valence mixing into a core orbital is 2.29D-04
|
|
Largest core mixing into a valence orbital is 3.62D-05
|
|
Range of M.O.s used for correlation: 2 58
|
|
NBasis= 58 NAE= 4 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 57 NOA= 3 NOB= 3 NVA= 54 NVB= 54
|
|
Singles contribution to E2= -0.1355895377D-14
|
|
Leave Link 801 at Tue Mar 26 16:53:05 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 3 LenV= 33270977
|
|
LASXX= 68438 LTotXX= 68438 LenRXX= 141786
|
|
LTotAB= 73348 MaxLAS= 260091 LenRXY= 0
|
|
NonZer= 210224 LenScr= 720896 LnRSAI= 260091
|
|
LnScr1= 720896 LExtra= 0 Total= 1843669
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(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= 3 LenV= 33270977
|
|
LASXX= 68438 LTotXX= 68438 LenRXX= 133804
|
|
LTotAB= 65366 MaxLAS= 260091 LenRXY= 0
|
|
NonZer= 202242 LenScr= 720896 LnRSAI= 260091
|
|
LnScr1= 720896 LExtra= 0 Total= 1835687
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.3619909588D-02 E2= -0.1024262530D-01
|
|
alpha-beta T2 = 0.4038561682D-01 E2= -0.1185245506D+00
|
|
beta-beta T2 = 0.3619909588D-02 E2= -0.1024262530D-01
|
|
ANorm= 0.1023535752D+01
|
|
E2 = -0.1390098012D+00 EUMP2 = -0.39030754077012D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.38891744276D+02 E(PMP2)= -0.39030754077D+02
|
|
Leave Link 804 at Tue Mar 26 16:53:06 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002.
|
|
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= 1711 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= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
MP4(R+Q)= 0.23070294D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.2494519D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1360479923
|
|
E3= -0.20044005D-01 EROMP3= -0.39050798082D+02
|
|
E4(SDQ)= -0.33526828D-02 ROMP4(SDQ)= -0.39054150765D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.13598351 E(Corr)= -39.027727789
|
|
NORM(A)= 0.10223194D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.5967736D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1385924018
|
|
DE(Corr)= -0.15558694 E(CORR)= -39.047331218 Delta=-1.96D-02
|
|
NORM(A)= 0.10233910D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.4648261D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1473342958
|
|
DE(Corr)= -0.15626170 E(CORR)= -39.048005977 Delta=-6.75D-04
|
|
NORM(A)= 0.10279505D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 9.9005923D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1585034827
|
|
DE(Corr)= -0.15886966 E(CORR)= -39.050613932 Delta=-2.61D-03
|
|
NORM(A)= 0.10364476D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 3.4815074D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1640121180
|
|
DE(Corr)= -0.16261766 E(CORR)= -39.054361937 Delta=-3.75D-03
|
|
NORM(A)= 0.10422564D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 5.9142584D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1646553972
|
|
DE(Corr)= -0.16444136 E(CORR)= -39.056185636 Delta=-1.82D-03
|
|
NORM(A)= 0.10432264D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.8212234D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1646861758
|
|
DE(Corr)= -0.16467193 E(CORR)= -39.056416205 Delta=-2.31D-04
|
|
NORM(A)= 0.10433331D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 6.4319293D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1646879779
|
|
DE(Corr)= -0.16468234 E(CORR)= -39.056426617 Delta=-1.04D-05
|
|
NORM(A)= 0.10433521D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.6203725D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1646873731
|
|
DE(Corr)= -0.16468660 E(CORR)= -39.056430871 Delta=-4.25D-06
|
|
NORM(A)= 0.10433538D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 5.2517902D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1646873773
|
|
DE(Corr)= -0.16468677 E(CORR)= -39.056431047 Delta=-1.76D-07
|
|
NORM(A)= 0.10433557D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.6108623D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1646869659
|
|
DE(Corr)= -0.16468703 E(CORR)= -39.056431303 Delta=-2.56D-07
|
|
NORM(A)= 0.10433560D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 6.0785014D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1646868674
|
|
DE(Corr)= -0.16468693 E(CORR)= -39.056431204 Delta= 9.87D-08
|
|
NORM(A)= 0.10433558D+01
|
|
CI/CC converged in 12 iterations to DelEn= 9.87D-08 Conv= 1.00D-07 ErrA1= 6.08D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 4 4 5 5 -0.121437D+00
|
|
Largest amplitude= 1.21D-01
|
|
Time for triples= 36.45 seconds.
|
|
T4(CCSD)= -0.49297604D-02
|
|
T5(CCSD)= 0.86407419D-04
|
|
CCSD(T)= -0.39061274557D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 17:02:16 2019, MaxMem= 33554432 cpu: 40.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1)
|
|
Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1)
|
|
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
|
|
(B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
|
|
(A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2)
|
|
(B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1)
|
|
(B2) (A1) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828
|
|
Alpha virt. eigenvalues -- 0.04879 0.14921 0.21709 0.37177 0.44250
|
|
Alpha virt. eigenvalues -- 0.49902 0.55648 0.61551 0.62544 0.72647
|
|
Alpha virt. eigenvalues -- 0.74850 0.78924 1.08538 1.11510 1.18531
|
|
Alpha virt. eigenvalues -- 1.21367 1.23686 1.37675 1.51974 1.69146
|
|
Alpha virt. eigenvalues -- 2.35356 2.38259 2.43946 2.53118 2.77386
|
|
Alpha virt. eigenvalues -- 2.83358 2.90486 2.92460 2.98604 3.07891
|
|
Alpha virt. eigenvalues -- 3.20720 3.24637 3.29533 3.36230 3.40752
|
|
Alpha virt. eigenvalues -- 3.60969 3.63579 3.67924 3.80975 3.83200
|
|
Alpha virt. eigenvalues -- 4.09888 4.14860 4.15347 4.18356 4.37671
|
|
Alpha virt. eigenvalues -- 4.78851 4.89055 4.98751 5.08849 5.16478
|
|
Alpha virt. eigenvalues -- 5.26949 5.43871 6.15786 10.41794
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
|
|
Eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828 0.04879
|
|
1 1 C 1S 0.97909 -0.17511 0.00000 -0.08969 0.00000
|
|
2 2S -0.00927 0.43869 0.00000 0.25178 0.00000
|
|
3 3S 0.04047 0.10087 0.00000 0.06630 0.00000
|
|
4 4S 0.00249 0.21147 0.00000 0.33541 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.24033
|
|
6 5PY 0.00000 0.00000 0.24110 0.00000 0.00000
|
|
7 5PZ -0.00287 -0.07232 0.00000 0.27140 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.27783
|
|
9 6PY 0.00000 0.00000 0.29656 0.00000 0.00000
|
|
10 6PZ 0.00218 -0.10164 0.00000 0.35056 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.66295
|
|
12 7PY 0.00000 0.00000 0.12575 0.00000 0.00000
|
|
13 7PZ -0.00038 -0.02028 0.00000 0.29135 0.00000
|
|
14 8D 0 0.00028 0.00443 0.00000 -0.00843 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00263
|
|
16 8D-1 0.00000 0.00000 -0.02525 0.00000 0.00000
|
|
17 8D+2 -0.00054 -0.01018 0.00000 0.00511 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00024 0.01095 0.00000 -0.03048 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04313
|
|
21 9D-1 0.00000 0.00000 -0.03335 0.00000 0.00000
|
|
22 9D+2 0.00007 -0.01562 0.00000 0.00886 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00016 0.00213 0.00000 -0.00285 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00228
|
|
26 10F-1 0.00000 0.00000 0.00069 0.00000 0.00000
|
|
27 10F+2 0.00016 0.00511 0.00000 0.00165 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 0.00054
|
|
30 10F-3 0.00000 0.00000 0.00150 0.00000 0.00000
|
|
31 2 H 1S 0.00032 0.10863 0.14081 -0.06758 0.00000
|
|
32 2S 0.00122 0.13264 0.23803 -0.11819 0.00000
|
|
33 3S -0.00058 0.02268 0.11198 -0.05550 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00934
|
|
35 4PY 0.00008 -0.00906 -0.00694 0.00654 0.00000
|
|
36 4PZ -0.00012 0.00642 0.00993 0.00109 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00809
|
|
38 5PY -0.00050 -0.00666 -0.01061 0.00967 0.00000
|
|
39 5PZ 0.00008 0.00301 0.01615 0.00855 0.00000
|
|
40 6D 0 -0.00013 -0.00009 0.00109 0.00172 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
42 6D-1 0.00033 -0.00207 -0.00387 0.00104 0.00000
|
|
43 6D+2 0.00009 -0.00098 -0.00073 0.00128 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
45 3 H 1S 0.00032 0.10863 -0.14081 -0.06758 0.00000
|
|
46 2S 0.00122 0.13264 -0.23803 -0.11819 0.00000
|
|
47 3S -0.00058 0.02268 -0.11198 -0.05550 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00934
|
|
49 4PY -0.00008 0.00906 -0.00694 -0.00654 0.00000
|
|
50 4PZ -0.00012 0.00642 -0.00993 0.00109 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00809
|
|
52 5PY 0.00050 0.00666 -0.01061 -0.00967 0.00000
|
|
53 5PZ 0.00008 0.00301 -0.01615 0.00855 0.00000
|
|
54 6D 0 -0.00013 -0.00009 -0.00109 0.00172 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
56 6D-1 -0.00033 0.00207 -0.00387 -0.00104 0.00000
|
|
57 6D+2 0.00009 -0.00098 0.00073 0.00128 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00126
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.14921 0.21709 0.37177 0.44250 0.49902
|
|
1 1 C 1S -0.06487 0.00000 0.00000 -0.02239 0.00000
|
|
2 2S 0.20592 0.00000 0.00000 0.18497 0.00000
|
|
3 3S 0.03715 0.00000 0.00000 -0.01447 0.00000
|
|
4 4S 2.71470 0.00000 0.00000 2.34439 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.26204
|
|
6 5PY 0.00000 -0.15512 -0.05101 0.00000 0.00000
|
|
7 5PZ -0.07752 0.00000 0.00000 0.16444 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.91803
|
|
9 6PY 0.00000 -0.36509 0.38421 0.00000 0.00000
|
|
10 6PZ -0.32461 0.00000 0.00000 0.23083 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.20011
|
|
12 7PY 0.00000 -1.44919 1.99041 0.00000 0.00000
|
|
13 7PZ -1.02867 0.00000 0.00000 -2.13709 0.00000
|
|
14 8D 0 -0.00090 0.00000 0.00000 -0.02009 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01840
|
|
16 8D-1 0.00000 -0.00199 0.01783 0.00000 0.00000
|
|
17 8D+2 0.00089 0.00000 0.00000 0.00785 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.07417 0.00000 0.00000 0.18981 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.06118
|
|
21 9D-1 0.00000 0.16498 -0.51089 0.00000 0.00000
|
|
22 9D+2 -0.12728 0.00000 0.00000 -0.10825 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00409 0.00000 0.00000 -0.00319 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01044
|
|
26 10F-1 0.00000 -0.00359 0.04626 0.00000 0.00000
|
|
27 10F+2 0.01797 0.00000 0.00000 0.03848 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 -0.01563
|
|
30 10F-3 0.00000 0.00328 -0.03850 0.00000 0.00000
|
|
31 2 H 1S -0.00321 0.02182 -0.04775 -0.00566 0.00000
|
|
32 2S -0.25831 0.10381 -1.48524 -1.10671 0.00000
|
|
33 3S -1.75034 2.26759 -0.35919 -0.69232 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.01208
|
|
35 4PY -0.01568 0.01413 0.02738 0.00063 0.00000
|
|
36 4PZ 0.00808 -0.01485 -0.00868 -0.01441 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.14904
|
|
38 5PY 0.17684 -0.13140 0.21595 0.24587 0.00000
|
|
39 5PZ -0.10784 0.10463 -0.21857 -0.04015 0.00000
|
|
40 6D 0 -0.00066 -0.00108 0.00225 0.00738 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00188
|
|
42 6D-1 0.00962 -0.00835 0.02818 0.00361 0.00000
|
|
43 6D+2 0.00879 -0.00494 0.01026 0.01791 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
45 3 H 1S -0.00321 -0.02182 0.04775 -0.00566 0.00000
|
|
46 2S -0.25831 -0.10381 1.48524 -1.10671 0.00000
|
|
47 3S -1.75034 -2.26759 0.35919 -0.69232 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.01208
|
|
49 4PY 0.01568 0.01413 0.02738 -0.00063 0.00000
|
|
50 4PZ 0.00808 0.01485 0.00868 -0.01441 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.14904
|
|
52 5PY -0.17684 -0.13140 0.21595 -0.24587 0.00000
|
|
53 5PZ -0.10784 -0.10463 0.21857 -0.04015 0.00000
|
|
54 6D 0 -0.00066 0.00108 -0.00225 0.00738 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00188
|
|
56 6D-1 -0.00962 -0.00835 0.02818 -0.00361 0.00000
|
|
57 6D+2 0.00879 0.00494 -0.01026 0.01791 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00604
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.55648 0.61551 0.62544 0.72647 0.74850
|
|
1 1 C 1S 0.01375 0.12943 0.00000 -0.01576 0.00000
|
|
2 2S -0.25107 -0.44281 0.00000 0.02402 0.00000
|
|
3 3S -0.10634 -0.20503 0.00000 -0.00389 0.00000
|
|
4 4S 2.82547 5.82900 0.00000 0.18761 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.31886 0.00000 0.00000
|
|
7 5PZ -0.14343 0.16102 0.00000 -0.10557 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.23425 0.00000 0.00000
|
|
10 6PZ -0.97961 -0.93380 0.00000 -0.34728 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 2.30090 0.00000 0.00000
|
|
13 7PZ -0.35232 -1.69350 0.00000 -0.29297 0.00000
|
|
14 8D 0 0.02069 0.00504 0.00000 0.00180 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.03526 0.00000 0.00000
|
|
17 8D+2 -0.01744 -0.04703 0.00000 -0.00910 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00918
|
|
19 9D 0 0.01001 0.16526 0.00000 -0.35559 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.93547 0.00000 0.00000
|
|
22 9D+2 -0.06050 -0.58927 0.00000 0.07391 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.53094
|
|
24 10F 0 0.04003 0.03048 0.00000 -0.00720 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.05723 0.00000 0.00000
|
|
27 10F+2 0.06516 0.11116 0.00000 -0.00126 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00621
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.04657 0.00000 0.00000
|
|
31 2 H 1S -0.03373 0.10264 0.09482 -0.00369 0.00000
|
|
32 2S -1.37538 -1.22039 -0.63708 -0.37575 0.00000
|
|
33 3S -0.36419 -2.05511 -2.15972 0.12465 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.04142
|
|
35 4PY 0.02683 0.00066 -0.00022 -0.02272 0.00000
|
|
36 4PZ -0.00964 -0.01039 0.00755 -0.03728 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.45281
|
|
38 5PY 0.09518 0.87895 0.55580 0.28160 0.00000
|
|
39 5PZ -0.30293 -0.52526 -0.60550 0.43985 0.00000
|
|
40 6D 0 -0.00985 -0.00603 -0.00505 -0.00171 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00555
|
|
42 6D-1 0.04043 0.06103 0.04270 -0.00195 0.00000
|
|
43 6D+2 0.02286 0.04950 0.02245 0.00516 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00912
|
|
45 3 H 1S -0.03373 0.10264 -0.09482 -0.00369 0.00000
|
|
46 2S -1.37538 -1.22039 0.63708 -0.37575 0.00000
|
|
47 3S -0.36419 -2.05511 2.15972 0.12465 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.04142
|
|
49 4PY -0.02683 -0.00066 -0.00022 0.02272 0.00000
|
|
50 4PZ -0.00964 -0.01039 -0.00755 -0.03728 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.45281
|
|
52 5PY -0.09518 -0.87895 0.55580 -0.28160 0.00000
|
|
53 5PZ -0.30293 -0.52526 0.60550 0.43985 0.00000
|
|
54 6D 0 -0.00985 -0.00603 0.00505 -0.00171 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00555
|
|
56 6D-1 -0.04043 -0.06103 0.04270 0.00195 0.00000
|
|
57 6D+2 0.02286 0.04950 -0.02245 0.00516 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00912
|
|
16 17 18 19 20
|
|
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 0.78924 1.08538 1.11510 1.18531 1.21367
|
|
1 1 C 1S 0.00000 -0.00340 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02028 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.10884 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 2.89983 0.00000 0.00000 0.00000
|
|
5 5PX 0.06873 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.07413 -0.05831 0.00000
|
|
7 5PZ 0.00000 -0.03991 0.00000 0.00000 0.00000
|
|
8 6PX 0.23158 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.38477 -1.17018 0.00000
|
|
10 6PZ 0.00000 -0.55983 0.00000 0.00000 0.00000
|
|
11 7PX 0.18738 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.61579 -1.32607 0.00000
|
|
13 7PZ 0.00000 -1.22242 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00498 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.01801 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.01609 0.01701 0.00000
|
|
17 8D+2 0.00000 0.02106 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03860
|
|
19 9D 0 0.00000 0.27994 0.00000 0.00000 0.00000
|
|
20 9D+1 0.64685 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.14469 2.10584 0.00000
|
|
22 9D+2 0.00000 -1.47384 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.38639
|
|
24 10F 0 0.00000 0.04380 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.01130 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.05208 -0.12294 0.00000
|
|
27 10F+2 0.00000 0.09972 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.08893
|
|
29 10F+3 -0.00998 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.02309 0.05354 0.00000
|
|
31 2 H 1S 0.00000 0.00927 -0.01938 -0.07934 0.00000
|
|
32 2S 0.00000 -1.77957 0.23415 2.48071 0.00000
|
|
33 3S 0.00000 -0.47644 0.16374 -0.00818 0.00000
|
|
34 4PX 0.03985 0.00000 0.00000 0.00000 0.06432
|
|
35 4PY 0.00000 0.04343 -0.04229 -0.06758 0.00000
|
|
36 4PZ 0.00000 -0.03924 -0.06430 0.04096 0.00000
|
|
37 5PX -0.41029 0.00000 0.00000 0.00000 -1.07308
|
|
38 5PY 0.00000 0.03656 0.61927 -0.12533 0.00000
|
|
39 5PZ 0.00000 -0.09743 0.84369 0.21901 0.00000
|
|
40 6D 0 0.00000 -0.02235 0.02005 -0.00827 0.00000
|
|
41 6D+1 0.00875 0.00000 0.00000 0.00000 -0.03700
|
|
42 6D-1 0.00000 0.03101 0.00094 -0.03842 0.00000
|
|
43 6D+2 0.00000 0.00596 -0.00188 -0.03001 0.00000
|
|
44 6D-2 -0.00566 0.00000 0.00000 0.00000 0.04343
|
|
45 3 H 1S 0.00000 0.00927 0.01938 0.07934 0.00000
|
|
46 2S 0.00000 -1.77957 -0.23415 -2.48071 0.00000
|
|
47 3S 0.00000 -0.47644 -0.16374 0.00818 0.00000
|
|
48 4PX 0.03985 0.00000 0.00000 0.00000 -0.06432
|
|
49 4PY 0.00000 -0.04343 -0.04229 -0.06758 0.00000
|
|
50 4PZ 0.00000 -0.03924 0.06430 -0.04096 0.00000
|
|
51 5PX -0.41029 0.00000 0.00000 0.00000 1.07308
|
|
52 5PY 0.00000 -0.03656 0.61927 -0.12533 0.00000
|
|
53 5PZ 0.00000 -0.09743 -0.84369 -0.21901 0.00000
|
|
54 6D 0 0.00000 -0.02235 -0.02005 0.00827 0.00000
|
|
55 6D+1 0.00875 0.00000 0.00000 0.00000 0.03700
|
|
56 6D-1 0.00000 -0.03101 0.00094 -0.03842 0.00000
|
|
57 6D+2 0.00000 0.00596 0.00188 0.03001 0.00000
|
|
58 6D-2 0.00566 0.00000 0.00000 0.00000 0.04343
|
|
21 22 23 24 25
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.23686 1.37675 1.51974 1.69146 2.35356
|
|
1 1 C 1S 0.00000 0.00221 0.00000 -0.04082 0.00000
|
|
2 2S 0.00000 0.09090 0.00000 1.54790 0.00000
|
|
3 3S 0.00000 0.00702 0.00000 0.64269 0.00000
|
|
4 4S 0.00000 1.71799 0.00000 3.57541 0.00000
|
|
5 5PX -0.09170 0.00000 0.00000 0.00000 -1.28385
|
|
6 5PY 0.00000 0.00000 -0.27970 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.12347 0.00000 -0.33235 0.00000
|
|
8 6PX -0.49799 0.00000 0.00000 0.00000 1.52457
|
|
9 6PY 0.00000 0.00000 -4.17879 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.77030 0.00000 -1.48322 0.00000
|
|
11 7PX -0.59736 0.00000 0.00000 0.00000 -0.48231
|
|
12 7PY 0.00000 0.00000 -2.03032 0.00000 0.00000
|
|
13 7PZ 0.00000 -1.21769 0.00000 -1.02439 0.00000
|
|
14 8D 0 0.00000 -0.02431 0.00000 -0.00444 0.00000
|
|
15 8D+1 -0.03054 0.00000 0.00000 0.00000 -0.00346
|
|
16 8D-1 0.00000 0.00000 0.09976 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.01820 0.00000 0.04815 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 1.86277 0.00000 0.00520 0.00000
|
|
20 9D+1 1.22986 0.00000 0.00000 0.00000 -0.14387
|
|
21 9D-1 0.00000 0.00000 2.62304 0.00000 0.00000
|
|
22 9D+2 0.00000 0.53491 0.00000 -0.93788 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.07754 0.00000 -0.00953 0.00000
|
|
25 10F+1 -0.03587 0.00000 0.00000 0.00000 -0.03751
|
|
26 10F-1 0.00000 0.00000 -0.14355 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.02665 0.00000 -0.01406 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.04189 0.00000 0.00000 0.00000 0.08257
|
|
30 10F-3 0.00000 0.00000 0.10447 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.02322 0.03675 -0.17162 0.00000
|
|
32 2S 0.00000 -0.80832 4.51069 -1.99389 0.00000
|
|
33 3S 0.00000 -0.46187 1.45635 -1.12471 0.00000
|
|
34 4PX -0.07654 0.00000 0.00000 0.00000 0.01819
|
|
35 4PY 0.00000 -0.06764 0.04151 -0.09190 0.00000
|
|
36 4PZ 0.00000 -0.04616 -0.03485 0.08805 0.00000
|
|
37 5PX 1.15487 0.00000 0.00000 0.00000 -0.19987
|
|
38 5PY 0.00000 1.08582 -2.30136 1.21547 0.00000
|
|
39 5PZ 0.00000 0.88475 1.90625 -1.22929 0.00000
|
|
40 6D 0 0.00000 0.06041 0.00952 -0.00115 0.00000
|
|
41 6D+1 0.02812 0.00000 0.00000 0.00000 -0.01976
|
|
42 6D-1 0.00000 -0.02613 -0.13878 -0.01447 0.00000
|
|
43 6D+2 0.00000 0.06628 -0.06599 -0.00903 0.00000
|
|
44 6D-2 -0.03597 0.00000 0.00000 0.00000 0.00321
|
|
45 3 H 1S 0.00000 0.02322 -0.03675 -0.17162 0.00000
|
|
46 2S 0.00000 -0.80832 -4.51069 -1.99389 0.00000
|
|
47 3S 0.00000 -0.46187 -1.45635 -1.12471 0.00000
|
|
48 4PX -0.07654 0.00000 0.00000 0.00000 0.01819
|
|
49 4PY 0.00000 0.06764 0.04151 0.09190 0.00000
|
|
50 4PZ 0.00000 -0.04616 0.03485 0.08805 0.00000
|
|
51 5PX 1.15487 0.00000 0.00000 0.00000 -0.19987
|
|
52 5PY 0.00000 -1.08582 -2.30136 -1.21547 0.00000
|
|
53 5PZ 0.00000 0.88475 -1.90625 -1.22929 0.00000
|
|
54 6D 0 0.00000 0.06041 -0.00952 -0.00115 0.00000
|
|
55 6D+1 0.02812 0.00000 0.00000 0.00000 -0.01976
|
|
56 6D-1 0.00000 0.02613 -0.13878 0.01447 0.00000
|
|
57 6D+2 0.00000 0.06628 0.06599 -0.00903 0.00000
|
|
58 6D-2 0.03597 0.00000 0.00000 0.00000 -0.00321
|
|
26 27 28 29 30
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.38259 2.43946 2.53118 2.77386 2.83358
|
|
1 1 C 1S -0.01034 0.00000 -0.13248 0.00000 -0.01507
|
|
2 2S 0.79579 0.00000 0.92775 0.00000 0.13730
|
|
3 3S 0.38874 0.00000 0.71655 0.00000 0.08796
|
|
4 4S 2.52445 0.00000 3.05263 0.00000 0.61709
|
|
5 5PX 0.00000 0.00000 0.00000 0.03356 0.00000
|
|
6 5PY 0.00000 -0.18943 0.00000 0.00000 0.00000
|
|
7 5PZ -0.17838 0.00000 1.16485 0.00000 0.08693
|
|
8 6PX 0.00000 0.00000 0.00000 -0.07038 0.00000
|
|
9 6PY 0.00000 -0.84551 0.00000 0.00000 0.00000
|
|
10 6PZ -0.88546 0.00000 -2.97927 0.00000 -0.25482
|
|
11 7PX 0.00000 0.00000 0.00000 -0.02981 0.00000
|
|
12 7PY 0.00000 -0.32121 0.00000 0.00000 0.00000
|
|
13 7PZ -0.98284 0.00000 -0.50027 0.00000 -0.26619
|
|
14 8D 0 0.00433 0.00000 0.06555 0.00000 0.43938
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.05613 0.00000
|
|
16 8D-1 0.00000 0.28498 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.25862 0.00000 -0.05696 0.00000 0.11377
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.09840 0.00000 0.39600 0.00000 -0.25967
|
|
20 9D+1 0.00000 0.00000 0.00000 0.19287 0.00000
|
|
21 9D-1 0.00000 0.23367 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.41033 0.00000 -0.64903 0.00000 -0.14728
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.16643 0.00000 0.17972 0.00000 -0.50443
|
|
25 10F+1 0.00000 0.00000 0.00000 0.68032 0.00000
|
|
26 10F-1 0.00000 -0.35403 0.00000 0.00000 0.00000
|
|
27 10F+2 0.47239 0.00000 0.04646 0.00000 0.36363
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.34721 0.00000
|
|
30 10F-3 0.00000 0.40617 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.79649 -0.78041 0.14021 0.00000 0.09604
|
|
32 2S -2.48967 1.92222 -2.36007 0.00000 -0.48035
|
|
33 3S -0.32619 -0.28835 -0.55941 0.00000 -0.11539
|
|
34 4PX 0.00000 0.00000 0.00000 -0.00699 0.00000
|
|
35 4PY 0.06283 -0.00646 0.01349 0.00000 -0.06693
|
|
36 4PZ 0.00687 0.03337 -0.05889 0.00000 -0.14733
|
|
37 5PX 0.00000 0.00000 0.00000 0.08229 0.00000
|
|
38 5PY 0.56540 -0.57831 1.00043 0.00000 0.19328
|
|
39 5PZ -0.57077 0.37097 -0.52561 0.00000 -0.00668
|
|
40 6D 0 0.01420 -0.02515 -0.04826 0.00000 -0.05520
|
|
41 6D+1 0.00000 0.00000 0.00000 -0.22406 0.00000
|
|
42 6D-1 -0.00050 -0.07939 0.10802 0.00000 0.15210
|
|
43 6D+2 0.06780 0.05156 0.09264 0.00000 -0.24153
|
|
44 6D-2 0.00000 0.00000 0.00000 -0.19164 0.00000
|
|
45 3 H 1S 0.79649 0.78041 0.14021 0.00000 0.09604
|
|
46 2S -2.48967 -1.92222 -2.36007 0.00000 -0.48035
|
|
47 3S -0.32619 0.28835 -0.55941 0.00000 -0.11539
|
|
48 4PX 0.00000 0.00000 0.00000 -0.00699 0.00000
|
|
49 4PY -0.06283 -0.00646 -0.01349 0.00000 0.06693
|
|
50 4PZ 0.00687 -0.03337 -0.05889 0.00000 -0.14733
|
|
51 5PX 0.00000 0.00000 0.00000 0.08229 0.00000
|
|
52 5PY -0.56540 -0.57831 -1.00043 0.00000 -0.19328
|
|
53 5PZ -0.57077 -0.37097 -0.52561 0.00000 -0.00668
|
|
54 6D 0 0.01420 0.02515 -0.04826 0.00000 -0.05520
|
|
55 6D+1 0.00000 0.00000 0.00000 -0.22406 0.00000
|
|
56 6D-1 0.00050 -0.07939 -0.10802 0.00000 -0.15210
|
|
57 6D+2 0.06780 -0.05156 0.09264 0.00000 -0.24153
|
|
58 6D-2 0.00000 0.00000 0.00000 0.19164 0.00000
|
|
31 32 33 34 35
|
|
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.90486 2.92460 2.98604 3.07891 3.20720
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06087
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09465
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.21774
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.10597
|
|
5 5PX 0.00000 0.00000 0.09166 0.00000 0.00000
|
|
6 5PY -1.10752 0.00000 0.00000 -0.48946 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.21412
|
|
8 6PX 0.00000 0.00000 -0.03875 0.00000 0.00000
|
|
9 6PY 4.94197 0.00000 0.00000 2.11785 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.57448
|
|
11 7PX 0.00000 0.00000 -0.14485 0.00000 0.00000
|
|
12 7PY 0.65914 0.00000 0.00000 0.72858 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.03495
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.37342
|
|
15 8D+1 0.00000 0.00000 0.61182 0.00000 0.00000
|
|
16 8D-1 -0.05766 0.00000 0.00000 0.21992 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.75907
|
|
18 8D-2 0.00000 0.65816 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.72418
|
|
20 9D+1 0.00000 0.00000 -0.23048 0.00000 0.00000
|
|
21 9D-1 -2.12917 0.00000 0.00000 -1.25872 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.81791
|
|
23 9D-2 0.00000 -0.32223 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.39381
|
|
25 10F+1 0.00000 0.00000 -0.29514 0.00000 0.00000
|
|
26 10F-1 0.24787 0.00000 0.00000 -0.39921 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.09855
|
|
28 10F-2 0.00000 -0.46404 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.54362 0.00000 0.00000
|
|
30 10F-3 0.26257 0.00000 0.00000 -0.59445 0.00000
|
|
31 2 H 1S 0.53403 0.00000 0.00000 0.06275 -0.24428
|
|
32 2S -4.62045 0.00000 0.00000 -1.95812 0.30430
|
|
33 3S -0.00388 0.00000 0.00000 -0.17876 -0.15071
|
|
34 4PX 0.00000 0.26293 -0.22850 0.00000 0.00000
|
|
35 4PY 0.11336 0.00000 0.00000 0.22374 -0.08082
|
|
36 4PZ -0.06439 0.00000 0.00000 0.06854 0.26381
|
|
37 5PX 0.00000 -0.21242 0.26952 0.00000 0.00000
|
|
38 5PY 1.58721 0.00000 0.00000 0.25594 0.44787
|
|
39 5PZ -1.35137 0.00000 0.00000 -0.81238 0.17061
|
|
40 6D 0 -0.07105 0.00000 0.00000 0.18117 0.28080
|
|
41 6D+1 0.00000 0.11962 -0.12880 0.00000 0.00000
|
|
42 6D-1 0.10821 0.00000 0.00000 0.16278 0.13005
|
|
43 6D+2 0.14890 0.00000 0.00000 -0.02767 -0.01821
|
|
44 6D-2 0.00000 -0.17989 0.12331 0.00000 0.00000
|
|
45 3 H 1S -0.53403 0.00000 0.00000 -0.06275 -0.24428
|
|
46 2S 4.62045 0.00000 0.00000 1.95812 0.30430
|
|
47 3S 0.00388 0.00000 0.00000 0.17876 -0.15071
|
|
48 4PX 0.00000 -0.26293 -0.22850 0.00000 0.00000
|
|
49 4PY 0.11336 0.00000 0.00000 0.22374 0.08082
|
|
50 4PZ 0.06439 0.00000 0.00000 -0.06854 0.26381
|
|
51 5PX 0.00000 0.21242 0.26952 0.00000 0.00000
|
|
52 5PY 1.58721 0.00000 0.00000 0.25594 -0.44787
|
|
53 5PZ 1.35137 0.00000 0.00000 0.81238 0.17061
|
|
54 6D 0 0.07105 0.00000 0.00000 -0.18117 0.28080
|
|
55 6D+1 0.00000 -0.11962 -0.12880 0.00000 0.00000
|
|
56 6D-1 0.10821 0.00000 0.00000 0.16278 -0.13005
|
|
57 6D+2 -0.14890 0.00000 0.00000 0.02767 -0.01821
|
|
58 6D-2 0.00000 -0.17989 -0.12331 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (A1)--V (B1)--V (A2)--V (A2)--V
|
|
Eigenvalues -- 3.24637 3.29533 3.36230 3.40752 3.60969
|
|
1 1 C 1S 0.00000 -0.06190 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.21530 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.16469 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.50415 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.15280 0.00000 0.00000
|
|
6 5PY 0.31390 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.09235 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.48962 0.00000 0.00000
|
|
9 6PY -0.73823 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.83327 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.16997 0.00000 0.00000
|
|
12 7PY 0.13893 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.55404 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.72098 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.89851 0.00000 0.00000
|
|
16 8D-1 0.86183 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.62941 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.83112 -0.02919
|
|
19 9D 0 0.00000 0.70052 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.87727 0.00000 0.00000
|
|
21 9D-1 -0.58522 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.59274 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.99185 -0.14584
|
|
24 10F 0 0.00000 -0.00527 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.39658 0.00000 0.00000
|
|
26 10F-1 0.45326 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.50384 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.88777 -0.18977
|
|
29 10F+3 0.00000 0.00000 -0.69352 0.00000 0.00000
|
|
30 10F-3 -0.08312 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.05444 -0.09571 0.00000 0.00000 0.00000
|
|
32 2S 0.16109 -0.94628 0.00000 0.00000 0.00000
|
|
33 3S 0.15804 -0.30255 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 -0.00239 0.09463 0.02515
|
|
35 4PY 0.27117 0.26698 0.00000 0.00000 0.00000
|
|
36 4PZ -0.33785 -0.04070 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 -0.50318 -0.60229 -0.01543
|
|
38 5PY -0.39188 0.23347 0.00000 0.00000 0.00000
|
|
39 5PZ 0.58813 0.00125 0.00000 0.00000 0.00000
|
|
40 6D 0 0.02155 0.08301 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 -0.07425 -0.16926 0.52428
|
|
42 6D-1 0.00229 0.16545 0.00000 0.00000 0.00000
|
|
43 6D+2 0.07607 -0.01701 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.09795 0.05426 0.49601
|
|
45 3 H 1S 0.05444 -0.09571 0.00000 0.00000 0.00000
|
|
46 2S -0.16109 -0.94628 0.00000 0.00000 0.00000
|
|
47 3S -0.15804 -0.30255 0.00000 0.00000 0.00000
|
|
48 4PX 0.00000 0.00000 -0.00239 -0.09463 -0.02515
|
|
49 4PY 0.27117 -0.26698 0.00000 0.00000 0.00000
|
|
50 4PZ 0.33785 -0.04070 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 -0.50318 0.60229 0.01543
|
|
52 5PY -0.39188 -0.23347 0.00000 0.00000 0.00000
|
|
53 5PZ -0.58813 0.00125 0.00000 0.00000 0.00000
|
|
54 6D 0 -0.02155 0.08301 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 -0.07425 0.16926 -0.52428
|
|
56 6D-1 0.00229 -0.16545 0.00000 0.00000 0.00000
|
|
57 6D+2 -0.07607 -0.01701 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 -0.09795 0.05426 0.49601
|
|
41 42 43 44 45
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 3.63579 3.67924 3.80975 3.83200 4.09888
|
|
1 1 C 1S -0.11316 0.00000 0.02123 0.00000 0.00000
|
|
2 2S 0.10656 0.00000 0.05583 0.00000 0.00000
|
|
3 3S 0.41111 0.00000 -0.03519 0.00000 0.00000
|
|
4 4S 0.66608 0.00000 0.82667 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.02764
|
|
6 5PY 0.00000 -0.53786 0.00000 -0.31689 0.00000
|
|
7 5PZ -0.09981 0.00000 0.10365 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.24352
|
|
9 6PY 0.00000 3.32754 0.00000 2.42029 0.00000
|
|
10 6PZ -0.22676 0.00000 -0.54216 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.18297
|
|
12 7PY 0.00000 0.72454 0.00000 0.74949 0.00000
|
|
13 7PZ 0.02742 0.00000 -0.55507 0.00000 0.00000
|
|
14 8D 0 0.35866 0.00000 -0.43180 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00810
|
|
16 8D-1 0.00000 -0.07851 0.00000 -0.09082 0.00000
|
|
17 8D+2 0.00500 0.00000 -0.01912 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.43094 0.00000 0.95117 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.10114
|
|
21 9D-1 0.00000 -1.87046 0.00000 -1.19256 0.00000
|
|
22 9D+2 -0.49244 0.00000 0.06631 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.25972 0.00000 -0.69478 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.45099
|
|
26 10F-1 0.00000 0.52646 0.00000 0.43532 0.00000
|
|
27 10F+2 0.76110 0.00000 0.02278 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 -0.25370
|
|
30 10F-3 0.00000 -0.20943 0.00000 -0.68428 0.00000
|
|
31 2 H 1S -0.61704 -0.35838 0.11564 -0.30659 0.00000
|
|
32 2S 0.08310 -2.73385 -0.50178 -1.96470 0.00000
|
|
33 3S -0.31571 -0.54517 -0.18550 -0.53975 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.62762
|
|
35 4PY -0.09374 -0.40795 -0.30986 0.00633 0.00000
|
|
36 4PZ 0.15007 -0.19089 -0.31484 0.28191 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.54247
|
|
38 5PY 0.05650 1.48391 0.56962 0.88303 0.00000
|
|
39 5PZ -0.50368 -0.84741 0.51402 -0.96694 0.00000
|
|
40 6D 0 -0.22263 0.13402 -0.09015 -0.31853 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.54700
|
|
42 6D-1 0.17056 0.49298 -0.27975 0.01234 0.00000
|
|
43 6D+2 0.32735 -0.09332 0.44441 0.48791 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09473
|
|
45 3 H 1S -0.61704 0.35838 0.11564 0.30659 0.00000
|
|
46 2S 0.08310 2.73385 -0.50178 1.96470 0.00000
|
|
47 3S -0.31571 0.54517 -0.18550 0.53975 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.62762
|
|
49 4PY 0.09374 -0.40795 0.30986 0.00633 0.00000
|
|
50 4PZ 0.15007 0.19089 -0.31484 -0.28191 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.54247
|
|
52 5PY -0.05650 1.48391 -0.56962 0.88303 0.00000
|
|
53 5PZ -0.50368 0.84741 0.51402 0.96694 0.00000
|
|
54 6D 0 -0.22263 -0.13402 -0.09015 0.31853 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.54700
|
|
56 6D-1 -0.17056 0.49298 0.27975 0.01234 0.00000
|
|
57 6D+2 0.32735 0.09332 0.44441 -0.48791 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.09473
|
|
46 47 48 49 50
|
|
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 4.14860 4.15347 4.18356 4.37671 4.78851
|
|
1 1 C 1S 0.00000 0.00000 0.00092 0.00000 0.47616
|
|
2 2S 0.00000 0.00000 0.12081 0.00000 0.90082
|
|
3 3S 0.00000 0.00000 0.07540 0.00000 -0.81414
|
|
4 4S 0.00000 0.00000 0.46269 0.00000 0.57074
|
|
5 5PX 0.00000 0.00798 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.15739 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.03553 0.00000 0.19419
|
|
8 6PX 0.00000 0.22342 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.58950 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.46009 0.00000 0.11781
|
|
11 7PX 0.00000 0.21487 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.46076 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.28970 0.00000 -0.25089
|
|
14 8D 0 0.00000 0.00000 0.18043 0.00000 -0.29342
|
|
15 8D+1 0.00000 0.09386 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.07140 0.00000
|
|
17 8D+2 0.00000 0.00000 0.16227 0.00000 0.49125
|
|
18 8D-2 0.08563 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.29889 0.00000 -0.17234
|
|
20 9D+1 0.00000 -0.43416 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.28120 0.00000
|
|
22 9D+2 0.00000 0.00000 0.15614 0.00000 -0.31209
|
|
23 9D-2 0.32052 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.28706 0.00000 0.03456
|
|
25 10F+1 0.00000 0.44273 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.07583 0.00000
|
|
27 10F+2 0.00000 0.00000 0.03787 0.00000 -0.34660
|
|
28 10F-2 0.11293 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.39654 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 -0.21634 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.06163 -0.03656 0.30692
|
|
32 2S 0.00000 0.00000 -0.19839 0.55354 -0.37851
|
|
33 3S 0.00000 0.00000 -0.15581 0.23015 -0.29061
|
|
34 4PX 0.81656 0.60059 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 -0.48097 -0.35588 -0.69436
|
|
36 4PZ 0.00000 0.00000 -0.44601 -0.64208 0.58332
|
|
37 5PX -0.69363 -0.56618 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.53539 0.12087 0.36648
|
|
39 5PZ 0.00000 0.00000 0.37106 0.74453 -0.58348
|
|
40 6D 0 0.00000 0.00000 0.53143 0.20110 -0.13431
|
|
41 6D+1 -0.28638 0.29185 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.18041 -0.43366 -0.12181
|
|
43 6D+2 0.00000 0.00000 0.02679 0.26571 -0.26043
|
|
44 6D-2 0.29823 0.49037 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00000 -0.06163 0.03656 0.30692
|
|
46 2S 0.00000 0.00000 -0.19839 -0.55354 -0.37851
|
|
47 3S 0.00000 0.00000 -0.15581 -0.23015 -0.29061
|
|
48 4PX -0.81656 0.60059 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.48097 -0.35588 0.69436
|
|
50 4PZ 0.00000 0.00000 -0.44601 0.64208 0.58332
|
|
51 5PX 0.69363 -0.56618 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 -0.53539 0.12087 -0.36648
|
|
53 5PZ 0.00000 0.00000 0.37106 -0.74453 -0.58348
|
|
54 6D 0 0.00000 0.00000 0.53143 -0.20110 -0.13431
|
|
55 6D+1 0.28638 0.29185 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 -0.18041 -0.43366 0.12181
|
|
57 6D+2 0.00000 0.00000 0.02679 -0.26571 -0.26043
|
|
58 6D-2 0.29823 -0.49037 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 4.89055 4.98751 5.08849 5.16478 5.26949
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.12251 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.89980 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.07082 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.72768 0.00000
|
|
5 5PX 0.00000 -0.17913 0.00000 0.00000 0.00000
|
|
6 5PY -0.41678 0.00000 0.00000 0.00000 -0.50648
|
|
7 5PZ 0.00000 0.00000 0.00000 0.61724 0.00000
|
|
8 6PX 0.00000 1.16201 0.00000 0.00000 0.00000
|
|
9 6PY 0.76516 0.00000 0.00000 0.00000 -1.23044
|
|
10 6PZ 0.00000 0.00000 0.00000 0.19916 0.00000
|
|
11 7PX 0.00000 0.00855 0.00000 0.00000 0.00000
|
|
12 7PY -0.07634 0.00000 0.00000 0.00000 -0.14022
|
|
13 7PZ 0.00000 0.00000 0.00000 0.15625 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.13907 0.00000
|
|
15 8D+1 0.00000 -0.57343 0.00000 0.00000 0.00000
|
|
16 8D-1 0.14719 0.00000 0.00000 0.00000 0.26999
|
|
17 8D+2 0.00000 0.00000 0.00000 0.35904 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.66776 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.27546 0.00000
|
|
20 9D+1 0.00000 -0.53790 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.09288 0.00000 0.00000 0.00000 -0.21964
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.01895 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.59558 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.05571 0.00000
|
|
25 10F+1 0.00000 0.41798 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.71650 0.00000 0.00000 0.00000 0.92918
|
|
27 10F+2 0.00000 0.00000 0.00000 0.42654 0.00000
|
|
28 10F-2 0.00000 0.00000 1.07455 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.74031 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.63766 0.00000 0.00000 0.00000 0.04571
|
|
31 2 H 1S -0.20895 0.00000 0.00000 -0.53031 -0.72707
|
|
32 2S 0.12326 0.00000 0.00000 1.10567 1.51733
|
|
33 3S 0.20158 0.00000 0.00000 0.21908 0.19786
|
|
34 4PX 0.00000 -0.28201 0.39485 0.00000 0.00000
|
|
35 4PY 0.10825 0.00000 0.00000 0.22389 0.54043
|
|
36 4PZ -0.32354 0.00000 0.00000 -0.14086 0.03765
|
|
37 5PX 0.00000 -0.59059 0.50092 0.00000 0.00000
|
|
38 5PY -0.68366 0.00000 0.00000 -0.66324 -1.02943
|
|
39 5PZ -0.13566 0.00000 0.00000 0.83347 0.92827
|
|
40 6D 0 -0.76506 0.00000 0.00000 0.28744 0.48943
|
|
41 6D+1 0.00000 -0.55690 0.63605 0.00000 0.00000
|
|
42 6D-1 -0.17055 0.00000 0.00000 -0.80716 -0.57918
|
|
43 6D+2 -0.54274 0.00000 0.00000 -0.21702 -0.33362
|
|
44 6D-2 0.00000 0.78392 -0.68209 0.00000 0.00000
|
|
45 3 H 1S 0.20895 0.00000 0.00000 -0.53031 0.72707
|
|
46 2S -0.12326 0.00000 0.00000 1.10567 -1.51733
|
|
47 3S -0.20158 0.00000 0.00000 0.21908 -0.19786
|
|
48 4PX 0.00000 -0.28201 -0.39485 0.00000 0.00000
|
|
49 4PY 0.10825 0.00000 0.00000 -0.22389 0.54043
|
|
50 4PZ 0.32354 0.00000 0.00000 -0.14086 -0.03765
|
|
51 5PX 0.00000 -0.59059 -0.50092 0.00000 0.00000
|
|
52 5PY -0.68366 0.00000 0.00000 0.66324 -1.02943
|
|
53 5PZ 0.13566 0.00000 0.00000 0.83347 -0.92827
|
|
54 6D 0 0.76506 0.00000 0.00000 0.28744 -0.48943
|
|
55 6D+1 0.00000 -0.55690 -0.63605 0.00000 0.00000
|
|
56 6D-1 -0.17055 0.00000 0.00000 0.80716 -0.57918
|
|
57 6D+2 0.54274 0.00000 0.00000 -0.21702 0.33362
|
|
58 6D-2 0.00000 -0.78392 -0.68209 0.00000 0.00000
|
|
56 57 58
|
|
(A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 5.43871 6.15786 10.41794
|
|
1 1 C 1S -0.10345 0.00000 1.94312
|
|
2 2S -0.55119 0.00000 9.24757
|
|
3 3S -0.07389 0.00000 -2.52474
|
|
4 4S -0.79310 0.00000 4.10162
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.10420 0.00000
|
|
7 5PZ -0.09764 0.00000 0.30092
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 5.31157 0.00000
|
|
10 6PZ 1.20486 0.00000 -5.61670
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.75633 0.00000
|
|
13 7PZ 0.34075 0.00000 -1.40255
|
|
14 8D 0 -0.57032 0.00000 0.13962
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -1.57711 0.00000
|
|
17 8D+2 -0.46245 0.00000 -0.69023
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.91587 0.00000 0.54529
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -2.16468 0.00000
|
|
22 9D+2 -0.35010 0.00000 -1.79902
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.93968 0.00000 0.35150
|
|
25 10F+1 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.76283 0.00000
|
|
27 10F+2 0.48513 0.00000 0.93001
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.41304 0.00000
|
|
31 2 H 1S -0.41967 -0.22499 -0.06068
|
|
32 2S 0.81475 -4.83150 -6.29283
|
|
33 3S 0.18885 -0.10986 -0.76452
|
|
34 4PX 0.00000 0.00000 0.00000
|
|
35 4PY -0.04913 0.80106 0.50884
|
|
36 4PZ -0.53150 -0.59505 -0.43173
|
|
37 5PX 0.00000 0.00000 0.00000
|
|
38 5PY -0.81423 1.76133 2.55028
|
|
39 5PZ -0.13239 -1.46997 -2.03131
|
|
40 6D 0 -0.66084 -0.01581 -0.11490
|
|
41 6D+1 0.00000 0.00000 0.00000
|
|
42 6D-1 0.10927 0.80729 0.73184
|
|
43 6D+2 -0.59020 0.51504 0.44492
|
|
44 6D-2 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.41967 0.22499 -0.06068
|
|
46 2S 0.81475 4.83150 -6.29283
|
|
47 3S 0.18885 0.10986 -0.76452
|
|
48 4PX 0.00000 0.00000 0.00000
|
|
49 4PY 0.04913 0.80106 -0.50884
|
|
50 4PZ -0.53150 0.59505 -0.43173
|
|
51 5PX 0.00000 0.00000 0.00000
|
|
52 5PY 0.81423 1.76133 -2.55028
|
|
53 5PZ -0.13239 1.46997 -2.03131
|
|
54 6D 0 -0.66084 0.01581 -0.11490
|
|
55 6D+1 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.10927 0.80729 -0.73184
|
|
57 6D+2 -0.59020 -0.51504 0.44492
|
|
58 6D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99733
|
|
2 2S -0.10848 0.25593
|
|
3 3S 0.01601 0.06057 0.01621
|
|
4 4S -0.06467 0.17719 0.04367 0.15722
|
|
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 -0.01449 0.03664 0.01058 0.07573 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 -0.01151 0.04366 0.01308 0.09609 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 -0.02295 0.06447 0.01726 0.09343 0.00000
|
|
14 8D 0 0.00026 -0.00018 -0.00010 -0.00189 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 0.00080 -0.00318 -0.00071 -0.00044 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00058 -0.00287 -0.00093 -0.00791 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 0.00200 -0.00462 -0.00099 -0.00033 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00004 0.00021 0.00003 -0.00051 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 -0.00088 0.00265 0.00063 0.00163 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 H 1S -0.01265 0.03064 0.00649 0.00031 0.00000
|
|
32 2S -0.01143 0.02842 0.00559 -0.01159 0.00000
|
|
33 3S 0.00043 -0.00402 -0.00142 -0.01382 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00107 -0.00233 -0.00048 0.00028 0.00000
|
|
36 4PZ -0.00134 0.00309 0.00071 0.00172 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00019 -0.00048 -0.00005 0.00183 0.00000
|
|
39 5PZ -0.00122 0.00347 0.00087 0.00350 0.00000
|
|
40 6D 0 -0.00026 0.00039 0.00010 0.00056 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00059 -0.00065 -0.00013 -0.00009 0.00000
|
|
43 6D+2 0.00014 -0.00011 -0.00001 0.00022 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.01265 0.03064 0.00649 0.00031 0.00000
|
|
46 2S -0.01143 0.02842 0.00559 -0.01159 0.00000
|
|
47 3S 0.00043 -0.00402 -0.00142 -0.01382 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY -0.00107 0.00233 0.00048 -0.00028 0.00000
|
|
50 4PZ -0.00134 0.00309 0.00071 0.00172 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00019 0.00048 0.00005 -0.00183 0.00000
|
|
53 5PZ -0.00122 0.00347 0.00087 0.00350 0.00000
|
|
54 6D 0 -0.00026 0.00039 0.00010 0.00056 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.00059 0.00065 0.00013 0.00009 0.00000
|
|
57 6D+2 0.00014 -0.00011 -0.00001 0.00022 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.05813
|
|
7 5PZ 0.00000 0.07890
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.07150 0.00000 0.00000 0.08795
|
|
10 6PZ 0.00000 0.10249 0.00000 0.00000 0.13323
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.03032 0.00000 0.00000 0.03729 0.00000
|
|
13 7PZ 0.00000 0.08054 0.00000 0.00000 0.10419
|
|
14 8D 0 0.00000 -0.00261 0.00000 0.00000 -0.00340
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00609 0.00000 0.00000 -0.00749 0.00000
|
|
17 8D+2 0.00000 0.00213 0.00000 0.00000 0.00283
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00906 0.00000 0.00000 -0.01180
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.00804 0.00000 0.00000 -0.00989 0.00000
|
|
22 9D+2 0.00000 0.00353 0.00000 0.00000 0.00469
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00093 0.00000 0.00000 -0.00122
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00017 0.00000 0.00000 0.00020 0.00000
|
|
27 10F+2 0.00000 0.00008 0.00000 0.00000 0.00006
|
|
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 0.00036 0.00000 0.00000 0.00045 0.00000
|
|
31 2 H 1S 0.03395 -0.02620 0.00000 0.04176 -0.03473
|
|
32 2S 0.05739 -0.04167 0.00000 0.07059 -0.05491
|
|
33 3S 0.02700 -0.01670 0.00000 0.03321 -0.02176
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY -0.00167 0.00243 0.00000 -0.00206 0.00321
|
|
36 4PZ 0.00240 -0.00017 0.00000 0.00295 -0.00027
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00256 0.00311 0.00000 -0.00315 0.00407
|
|
39 5PZ 0.00389 0.00210 0.00000 0.00479 0.00269
|
|
40 6D 0 0.00026 0.00047 0.00000 0.00032 0.00061
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00093 0.00043 0.00000 -0.00115 0.00058
|
|
43 6D+2 -0.00017 0.00042 0.00000 -0.00022 0.00055
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.03395 -0.02620 0.00000 -0.04176 -0.03473
|
|
46 2S -0.05739 -0.04167 0.00000 -0.07059 -0.05491
|
|
47 3S -0.02700 -0.01670 0.00000 -0.03321 -0.02176
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY -0.00167 -0.00243 0.00000 -0.00206 -0.00321
|
|
50 4PZ -0.00240 -0.00017 0.00000 -0.00295 -0.00027
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00256 -0.00311 0.00000 -0.00315 -0.00407
|
|
53 5PZ -0.00389 0.00210 0.00000 -0.00479 0.00269
|
|
54 6D 0 -0.00026 0.00047 0.00000 -0.00032 0.00061
|
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 6D-1 -0.00093 -0.00043 0.00000 -0.00115 -0.00058
|
|
57 6D+2 0.00017 0.00042 0.00000 0.00022 0.00055
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.01581
|
|
13 7PZ 0.00000 0.00000 0.08529
|
|
14 8D 0 0.00000 0.00000 -0.00254 0.00009
|
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 -0.00317 0.00000 0.00000 0.00000
|
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17 8D+2 0.00000 0.00000 0.00170 -0.00009 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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19 9D 0 0.00000 0.00000 -0.00910 0.00031 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 9D-1 0.00000 -0.00419 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00290 -0.00014 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.00087 0.00003 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00038 0.00001 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 0.00019 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.01771 -0.02189 0.00105 0.00000
|
|
32 2S 0.00000 0.02993 -0.03712 0.00158 0.00000
|
|
33 3S 0.00000 0.01408 -0.01663 0.00057 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.00087 0.00209 -0.00010 0.00000
|
|
36 4PZ 0.00000 0.00125 0.00019 0.00002 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 -0.00133 0.00295 -0.00011 0.00000
|
|
39 5PZ 0.00000 0.00203 0.00243 -0.00006 0.00000
|
|
40 6D 0 0.00000 0.00014 0.00050 -0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 -0.00049 0.00035 -0.00002 0.00000
|
|
43 6D+2 0.00000 -0.00009 0.00039 -0.00002 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 -0.01771 -0.02189 0.00105 0.00000
|
|
46 2S 0.00000 -0.02993 -0.03712 0.00158 0.00000
|
|
47 3S 0.00000 -0.01408 -0.01663 0.00057 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 -0.00087 -0.00209 0.00010 0.00000
|
|
50 4PZ 0.00000 -0.00125 0.00019 0.00002 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.00133 -0.00295 0.00011 0.00000
|
|
53 5PZ 0.00000 -0.00203 0.00243 -0.00006 0.00000
|
|
54 6D 0 0.00000 -0.00014 0.00050 -0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 -0.00049 -0.00035 0.00002 0.00000
|
|
57 6D+2 0.00000 0.00009 0.00039 -0.00002 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00064
|
|
17 8D+2 0.00000 0.00013
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00027 0.00000 0.00105
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00084 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00020 0.00000 -0.00044 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00004 0.00000 0.00011 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.00004 0.00000 0.00001 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 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.00355 -0.00145 0.00000 0.00325 0.00000
|
|
32 2S -0.00601 -0.00196 0.00000 0.00506 0.00000
|
|
33 3S -0.00283 -0.00051 0.00000 0.00194 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00018 0.00013 0.00000 -0.00030 0.00000
|
|
36 4PZ -0.00025 -0.00006 0.00000 0.00004 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00027 0.00012 0.00000 -0.00037 0.00000
|
|
39 5PZ -0.00041 0.00001 0.00000 -0.00023 0.00000
|
|
40 6D 0 -0.00003 0.00001 0.00000 -0.00005 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00010 0.00003 0.00000 -0.00005 0.00000
|
|
43 6D+2 0.00002 0.00002 0.00000 -0.00005 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00355 -0.00145 0.00000 0.00325 0.00000
|
|
46 2S 0.00601 -0.00196 0.00000 0.00506 0.00000
|
|
47 3S 0.00283 -0.00051 0.00000 0.00194 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00018 -0.00013 0.00000 0.00030 0.00000
|
|
50 4PZ 0.00025 -0.00006 0.00000 0.00004 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00027 -0.00012 0.00000 0.00037 0.00000
|
|
53 5PZ 0.00041 0.00001 0.00000 -0.00023 0.00000
|
|
54 6D 0 0.00003 0.00001 0.00000 -0.00005 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00010 -0.00003 0.00000 0.00005 0.00000
|
|
57 6D+2 -0.00002 0.00002 0.00000 -0.00005 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00111
|
|
22 9D+2 0.00000 0.00032
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00006 0.00000 0.00001
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.00007 0.00000 0.00001 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 -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.00470 -0.00230 0.00000 0.00042 0.00000
|
|
32 2S -0.00794 -0.00312 0.00000 0.00062 0.00000
|
|
33 3S -0.00373 -0.00085 0.00000 0.00021 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00023 0.00020 0.00000 -0.00004 0.00000
|
|
36 4PZ -0.00033 -0.00009 0.00000 0.00001 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00035 0.00019 0.00000 -0.00004 0.00000
|
|
39 5PZ -0.00054 0.00003 0.00000 -0.00002 0.00000
|
|
40 6D 0 -0.00004 0.00002 0.00000 -0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00013 0.00004 0.00000 -0.00001 0.00000
|
|
43 6D+2 0.00002 0.00003 0.00000 -0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00470 -0.00230 0.00000 0.00042 0.00000
|
|
46 2S 0.00794 -0.00312 0.00000 0.00062 0.00000
|
|
47 3S 0.00373 -0.00085 0.00000 0.00021 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00023 -0.00020 0.00000 0.00004 0.00000
|
|
50 4PZ 0.00033 -0.00009 0.00000 0.00001 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00035 -0.00019 0.00000 0.00004 0.00000
|
|
53 5PZ 0.00054 0.00003 0.00000 -0.00002 0.00000
|
|
54 6D 0 0.00004 0.00002 0.00000 -0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00013 -0.00004 0.00000 0.00001 0.00000
|
|
57 6D+2 -0.00002 0.00003 0.00000 -0.00001 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00003
|
|
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 H 1S 0.00010 0.00044 0.00000 0.00000 0.00021
|
|
32 2S 0.00016 0.00048 0.00000 0.00000 0.00036
|
|
33 3S 0.00008 0.00002 0.00000 0.00000 0.00017
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
|
36 4PZ 0.00001 0.00003 0.00000 0.00000 0.00001
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00001 -0.00002 0.00000 0.00000 -0.00002
|
|
39 5PZ 0.00001 0.00003 0.00000 0.00000 0.00002
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00010 0.00044 0.00000 0.00000 -0.00021
|
|
46 2S -0.00016 0.00048 0.00000 0.00000 -0.00036
|
|
47 3S -0.00008 0.00002 0.00000 0.00000 -0.00017
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00004 0.00000 0.00000 -0.00001
|
|
50 4PZ -0.00001 0.00003 0.00000 0.00000 -0.00001
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00001 0.00002 0.00000 0.00000 -0.00002
|
|
53 5PZ -0.00001 0.00003 0.00000 0.00000 -0.00002
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00001 0.00000 0.00000 -0.00001
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.03619
|
|
32 2S 0.05591 0.08822
|
|
33 3S 0.02198 0.03622 0.01613
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY -0.00240 -0.00363 -0.00135 0.00000 0.00017
|
|
36 4PZ 0.00202 0.00309 0.00120 0.00000 -0.00012
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00287 -0.00455 -0.00188 0.00000 0.00020
|
|
39 5PZ 0.00202 0.00323 0.00140 0.00000 -0.00008
|
|
40 6D 0 0.00003 0.00004 0.00002 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00084 -0.00132 -0.00054 0.00000 0.00005
|
|
43 6D+2 -0.00029 -0.00045 -0.00017 0.00000 0.00002
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00346 -0.01112 -0.00956 0.00000 -0.00045
|
|
46 2S -0.01112 -0.02510 -0.01709 0.00000 -0.00032
|
|
47 3S -0.00956 -0.01709 -0.00895 0.00000 0.00021
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00045 0.00032 -0.00021 0.00000 -0.00008
|
|
50 4PZ -0.00077 -0.00164 -0.00103 0.00000 0.00002
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00012 -0.00050 -0.00050 0.00000 -0.00005
|
|
53 5PZ -0.00252 -0.00445 -0.00221 0.00000 0.00014
|
|
54 6D 0 -0.00028 -0.00047 -0.00022 0.00000 0.00002
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.00025 -0.00052 -0.00033 0.00000 0.00000
|
|
57 6D+2 -0.00009 -0.00011 -0.00001 0.00000 0.00001
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00014
|
|
37 5PX 0.00000 0.00000
|
|
38 5PY -0.00014 0.00000 0.00025
|
|
39 5PZ 0.00019 0.00000 -0.00011 0.00034
|
|
40 6D 0 0.00001 0.00000 0.00001 0.00003 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00005 0.00000 0.00006 -0.00006 0.00000
|
|
43 6D+2 -0.00001 0.00000 0.00003 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00077 0.00000 0.00012 -0.00252 -0.00028
|
|
46 2S -0.00164 0.00000 0.00050 -0.00445 -0.00047
|
|
47 3S -0.00103 0.00000 0.00050 -0.00221 -0.00022
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY -0.00002 0.00000 -0.00005 -0.00014 -0.00002
|
|
50 4PZ -0.00006 0.00000 0.00007 -0.00013 -0.00001
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00007 0.00000 -0.00003 -0.00023 -0.00003
|
|
53 5PZ -0.00013 0.00000 0.00023 -0.00018 0.00000
|
|
54 6D 0 -0.00001 0.00000 0.00003 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.00003 0.00000 0.00002 -0.00007 -0.00001
|
|
57 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00002
|
|
43 6D+2 0.00000 0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00025 -0.00009 0.00000 0.03619
|
|
46 2S 0.00000 0.00052 -0.00011 0.00000 0.05591
|
|
47 3S 0.00000 0.00033 -0.00001 0.00000 0.02198
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00240
|
|
50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00202
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00002 -0.00001 0.00000 0.00287
|
|
53 5PZ 0.00000 0.00007 0.00002 0.00000 0.00202
|
|
54 6D 0 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00084
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 2S 0.08822
|
|
47 3S 0.03622 0.01613
|
|
48 4PX 0.00000 0.00000 0.00000
|
|
49 4PY 0.00363 0.00135 0.00000 0.00017
|
|
50 4PZ 0.00309 0.00120 0.00000 0.00012 0.00014
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00455 0.00188 0.00000 0.00020 0.00014
|
|
53 5PZ 0.00323 0.00140 0.00000 0.00008 0.00019
|
|
54 6D 0 0.00004 0.00002 0.00000 0.00000 0.00001
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00132 0.00054 0.00000 0.00005 0.00005
|
|
57 6D+2 -0.00045 -0.00017 0.00000 -0.00002 -0.00001
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00025
|
|
53 5PZ 0.00000 0.00011 0.00034
|
|
54 6D 0 0.00000 -0.00001 0.00003 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00006 0.00006 0.00000 0.00000
|
|
57 6D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58
|
|
56 6D-1 0.00002
|
|
57 6D+2 -0.00001 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99733
|
|
2 2S -0.10848 0.25593
|
|
3 3S 0.01601 0.06057 0.01621
|
|
4 4S -0.06467 0.17719 0.04367 0.15722
|
|
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 -0.01449 0.03664 0.01058 0.07573 0.00000
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42 6D-1 -0.00084 -0.00132 -0.00054 0.00000 0.00005
|
|
43 6D+2 -0.00029 -0.00045 -0.00017 0.00000 0.00002
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00346 -0.01112 -0.00956 0.00000 -0.00045
|
|
46 2S -0.01112 -0.02510 -0.01709 0.00000 -0.00032
|
|
47 3S -0.00956 -0.01709 -0.00895 0.00000 0.00021
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00045 0.00032 -0.00021 0.00000 -0.00008
|
|
50 4PZ -0.00077 -0.00164 -0.00103 0.00000 0.00002
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00012 -0.00050 -0.00050 0.00000 -0.00005
|
|
53 5PZ -0.00252 -0.00445 -0.00221 0.00000 0.00014
|
|
54 6D 0 -0.00028 -0.00047 -0.00022 0.00000 0.00002
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.00025 -0.00052 -0.00033 0.00000 0.00000
|
|
57 6D+2 -0.00009 -0.00011 -0.00001 0.00000 0.00001
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00014
|
|
37 5PX 0.00000 0.00000
|
|
38 5PY -0.00014 0.00000 0.00025
|
|
39 5PZ 0.00019 0.00000 -0.00011 0.00034
|
|
40 6D 0 0.00001 0.00000 0.00001 0.00003 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00005 0.00000 0.00006 -0.00006 0.00000
|
|
43 6D+2 -0.00001 0.00000 0.00003 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00077 0.00000 0.00012 -0.00252 -0.00028
|
|
46 2S -0.00164 0.00000 0.00050 -0.00445 -0.00047
|
|
47 3S -0.00103 0.00000 0.00050 -0.00221 -0.00022
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY -0.00002 0.00000 -0.00005 -0.00014 -0.00002
|
|
50 4PZ -0.00006 0.00000 0.00007 -0.00013 -0.00001
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00007 0.00000 -0.00003 -0.00023 -0.00003
|
|
53 5PZ -0.00013 0.00000 0.00023 -0.00018 0.00000
|
|
54 6D 0 -0.00001 0.00000 0.00003 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.00003 0.00000 0.00002 -0.00007 -0.00001
|
|
57 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00002
|
|
43 6D+2 0.00000 0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00025 -0.00009 0.00000 0.03619
|
|
46 2S 0.00000 0.00052 -0.00011 0.00000 0.05591
|
|
47 3S 0.00000 0.00033 -0.00001 0.00000 0.02198
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00240
|
|
50 4PZ 0.00000 0.00003 0.00000 0.00000 0.00202
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00002 -0.00001 0.00000 0.00287
|
|
53 5PZ 0.00000 0.00007 0.00002 0.00000 0.00202
|
|
54 6D 0 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00084
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 2S 0.08822
|
|
47 3S 0.03622 0.01613
|
|
48 4PX 0.00000 0.00000 0.00000
|
|
49 4PY 0.00363 0.00135 0.00000 0.00017
|
|
50 4PZ 0.00309 0.00120 0.00000 0.00012 0.00014
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00455 0.00188 0.00000 0.00020 0.00014
|
|
53 5PZ 0.00323 0.00140 0.00000 0.00008 0.00019
|
|
54 6D 0 0.00004 0.00002 0.00000 0.00000 0.00001
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00132 0.00054 0.00000 0.00005 0.00005
|
|
57 6D+2 -0.00045 -0.00017 0.00000 -0.00002 -0.00001
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00025
|
|
53 5PZ 0.00000 0.00011 0.00034
|
|
54 6D 0 0.00000 -0.00001 0.00003 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00006 0.00006 0.00000 0.00000
|
|
57 6D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58
|
|
56 6D-1 0.00002
|
|
57 6D+2 -0.00001 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.99465
|
|
2 2S -0.02242 0.51185
|
|
3 3S 0.01656 0.09267 0.03242
|
|
4 4S -0.01908 0.29587 0.04680 0.31445
|
|
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 0.00000 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 0.00000 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 0.00000 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 H 1S -0.00020 0.01363 0.00118 0.00016 0.00000
|
|
32 2S -0.00164 0.02690 0.00318 -0.01314 0.00000
|
|
33 3S 0.00007 -0.00434 -0.00088 -0.02122 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY -0.00003 0.00076 0.00012 -0.00004 0.00000
|
|
36 4PZ -0.00003 0.00085 0.00015 0.00023 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00004 0.00040 0.00004 -0.00096 0.00000
|
|
39 5PZ -0.00024 0.00242 0.00054 0.00154 0.00000
|
|
40 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 -0.00008 0.00018 0.00006 0.00001 0.00000
|
|
43 6D+2 -0.00001 0.00002 0.00000 -0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00020 0.01363 0.00118 0.00016 0.00000
|
|
46 2S -0.00164 0.02690 0.00318 -0.01314 0.00000
|
|
47 3S 0.00007 -0.00434 -0.00088 -0.02122 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY -0.00003 0.00076 0.00012 -0.00004 0.00000
|
|
50 4PZ -0.00003 0.00085 0.00015 0.00023 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00004 0.00040 0.00004 -0.00096 0.00000
|
|
53 5PZ -0.00024 0.00242 0.00054 0.00154 0.00000
|
|
54 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 -0.00008 0.00018 0.00006 0.00001 0.00000
|
|
57 6D+2 -0.00001 0.00002 0.00000 -0.00001 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.11625
|
|
7 5PZ 0.00000 0.15779
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.08745 0.00000 0.00000 0.17590
|
|
10 6PZ 0.00000 0.12536 0.00000 0.00000 0.26645
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.01346 0.00000 0.00000 0.05031 0.00000
|
|
13 7PZ 0.00000 0.03575 0.00000 0.00000 0.14055
|
|
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 H 1S 0.00647 0.00420 0.00000 0.02607 0.01824
|
|
32 2S 0.01809 0.01105 0.00000 0.05892 0.03856
|
|
33 3S 0.00342 0.00178 0.00000 0.01446 0.00797
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00038 0.00066 0.00000 0.00037 0.00135
|
|
36 4PZ 0.00065 0.00002 0.00000 0.00124 0.00001
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00046 0.00133 0.00000 0.00002 0.00291
|
|
39 5PZ 0.00166 -0.00007 0.00000 0.00343 0.00065
|
|
40 6D 0 0.00006 0.00008 0.00000 0.00009 0.00019
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00040 0.00013 0.00000 0.00017 0.00001
|
|
43 6D+2 0.00002 0.00013 0.00000 -0.00002 0.00013
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00647 0.00420 0.00000 0.02607 0.01824
|
|
46 2S 0.01809 0.01105 0.00000 0.05892 0.03856
|
|
47 3S 0.00342 0.00178 0.00000 0.01446 0.00797
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00038 0.00066 0.00000 0.00037 0.00135
|
|
50 4PZ 0.00065 0.00002 0.00000 0.00124 0.00001
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00046 0.00133 0.00000 0.00002 0.00291
|
|
53 5PZ 0.00166 -0.00007 0.00000 0.00343 0.00065
|
|
54 6D 0 0.00006 0.00008 0.00000 0.00009 0.00019
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00040 0.00013 0.00000 0.00017 0.00001
|
|
57 6D+2 0.00002 0.00013 0.00000 -0.00002 0.00013
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.03163
|
|
13 7PZ 0.00000 0.00000 0.17059
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00018
|
|
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 0.00032 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 H 1S 0.00000 0.00918 0.00954 0.00006 0.00000
|
|
32 2S 0.00000 0.02774 0.02894 0.00006 0.00000
|
|
33 3S 0.00000 0.01129 0.01122 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 -0.00010 0.00027 0.00002 0.00000
|
|
36 4PZ 0.00000 0.00016 0.00003 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 -0.00061 0.00106 0.00003 0.00000
|
|
39 5PZ 0.00000 0.00073 0.00142 0.00002 0.00000
|
|
40 6D 0 0.00000 0.00001 0.00006 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 -0.00002 -0.00002 0.00000 0.00000
|
|
43 6D+2 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00918 0.00954 0.00006 0.00000
|
|
46 2S 0.00000 0.02774 0.02894 0.00006 0.00000
|
|
47 3S 0.00000 0.01129 0.01122 0.00000 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 -0.00010 0.00027 0.00002 0.00000
|
|
50 4PZ 0.00000 0.00016 0.00003 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.00061 0.00106 0.00003 0.00000
|
|
53 5PZ 0.00000 0.00073 0.00142 0.00002 0.00000
|
|
54 6D 0 0.00000 0.00001 0.00006 0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 -0.00002 -0.00002 0.00000 0.00000
|
|
57 6D+2 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00127
|
|
17 8D+2 0.00000 0.00026
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00210
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00090 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00022 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 H 1S 0.00135 0.00033 0.00000 0.00037 0.00000
|
|
32 2S 0.00153 0.00030 0.00000 0.00050 0.00000
|
|
33 3S 0.00011 0.00001 0.00000 0.00005 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00008 0.00002 0.00000 0.00011 0.00000
|
|
36 4PZ 0.00008 0.00002 0.00000 -0.00002 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00004 -0.00001 0.00000 0.00023 0.00000
|
|
39 5PZ 0.00001 0.00000 0.00000 0.00018 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00135 0.00033 0.00000 0.00037 0.00000
|
|
46 2S 0.00153 0.00030 0.00000 0.00050 0.00000
|
|
47 3S 0.00011 0.00001 0.00000 0.00005 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00008 0.00002 0.00000 0.00011 0.00000
|
|
50 4PZ 0.00008 0.00002 0.00000 -0.00002 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00004 -0.00001 0.00000 0.00023 0.00000
|
|
53 5PZ 0.00001 0.00000 0.00000 0.00018 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00222
|
|
22 9D+2 0.00000 0.00064
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00003
|
|
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 H 1S 0.00376 0.00109 0.00000 0.00009 0.00000
|
|
32 2S 0.00554 0.00129 0.00000 0.00004 0.00000
|
|
33 3S 0.00070 0.00009 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00003 -0.00003 0.00000 -0.00001 0.00000
|
|
36 4PZ -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY -0.00002 -0.00009 0.00000 -0.00001 0.00000
|
|
39 5PZ -0.00017 -0.00001 0.00000 0.00000 0.00000
|
|
40 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00376 0.00109 0.00000 0.00009 0.00000
|
|
46 2S 0.00554 0.00129 0.00000 0.00004 0.00000
|
|
47 3S 0.00070 0.00009 0.00000 0.00000 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00003 -0.00003 0.00000 -0.00001 0.00000
|
|
50 4PZ -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00002 -0.00009 0.00000 -0.00001 0.00000
|
|
53 5PZ -0.00017 -0.00001 0.00000 0.00000 0.00000
|
|
54 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000 0.00006
|
|
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 H 1S 0.00003 0.00023 0.00000 0.00000 -0.00005
|
|
32 2S 0.00002 0.00008 0.00000 0.00000 -0.00003
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
36 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00003 0.00023 0.00000 0.00000 -0.00005
|
|
46 2S 0.00002 0.00008 0.00000 0.00000 -0.00003
|
|
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 H 1S 0.07239
|
|
32 2S 0.07898 0.17644
|
|
33 3S 0.01642 0.05715 0.03227
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S -0.00001 -0.00106 -0.00265 0.00000 0.00000
|
|
46 2S -0.00106 -0.00914 -0.01192 0.00000 0.00004
|
|
47 3S -0.00265 -0.01192 -0.01046 0.00000 -0.00003
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00004 -0.00003 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00002 -0.00029 -0.00026 0.00000 0.00001
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00001 0.00004 0.00001 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PZ 0.00028
|
|
37 5PX 0.00000 0.00000
|
|
38 5PY 0.00000 0.00000 0.00050
|
|
39 5PZ 0.00023 0.00000 0.00000 0.00069
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001
|
|
46 2S 0.00000 0.00000 -0.00029 0.00000 0.00004
|
|
47 3S 0.00000 0.00000 -0.00026 0.00000 0.00001
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
53 5PZ -0.00001 0.00000 0.00000 -0.00005 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00000
|
|
42 6D-1 0.00000 0.00004
|
|
43 6D+2 0.00000 0.00000 0.00001
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07239
|
|
46 2S 0.00000 0.00000 0.00002 0.00000 0.07898
|
|
47 3S 0.00000 0.00000 0.00000 0.00000 0.01642
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 2S 0.17644
|
|
47 3S 0.05715 0.03227
|
|
48 4PX 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00000 0.00035
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00000
|
|
52 5PY 0.00000 0.00050
|
|
53 5PZ 0.00000 0.00000 0.00069
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00001
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58
|
|
56 6D-1 0.00004
|
|
57 6D+2 0.00000 0.00001
|
|
58 6D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96546 0.98273 0.98273 0.00000
|
|
2 2S 0.95964 0.47982 0.47982 0.00000
|
|
3 3S 0.19722 0.09861 0.09861 0.00000
|
|
4 4S 0.57116 0.28558 0.28558 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.28041 0.14020 0.14020 0.00000
|
|
7 5PZ 0.35750 0.17875 0.17875 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.52316 0.26158 0.26158 0.00000
|
|
10 6PZ 0.67239 0.33620 0.33620 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.19214 0.09607 0.09607 0.00000
|
|
13 7PZ 0.45193 0.22597 0.22597 0.00000
|
|
14 8D 0 0.00089 0.00045 0.00045 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00862 0.00431 0.00431 0.00000
|
|
17 8D+2 0.00180 0.00090 0.00090 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00532 0.00266 0.00266 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.02277 0.01139 0.01139 0.00000
|
|
22 9D+2 0.00559 0.00279 0.00279 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00026 0.00013 0.00013 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00010 0.00005 0.00005 0.00000
|
|
27 10F+2 0.00069 0.00035 0.00035 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 -0.00017 -0.00008 -0.00008 0.00000
|
|
31 2 H 1S 0.25980 0.12990 0.12990 0.00000
|
|
32 2S 0.49819 0.24909 0.24909 0.00000
|
|
33 3S 0.10527 0.05264 0.05264 0.00000
|
|
34 4PX 0.00000 0.00000 0.00000 0.00000
|
|
35 4PY 0.00460 0.00230 0.00230 0.00000
|
|
36 4PZ 0.00391 0.00196 0.00196 0.00000
|
|
37 5PX 0.00000 0.00000 0.00000 0.00000
|
|
38 5PY 0.00507 0.00253 0.00253 0.00000
|
|
39 5PZ 0.01296 0.00648 0.00648 0.00000
|
|
40 6D 0 0.00057 0.00028 0.00028 0.00000
|
|
41 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
42 6D-1 0.00086 0.00043 0.00043 0.00000
|
|
43 6D+2 0.00031 0.00016 0.00016 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 3 H 1S 0.25980 0.12990 0.12990 0.00000
|
|
46 2S 0.49819 0.24909 0.24909 0.00000
|
|
47 3S 0.10527 0.05264 0.05264 0.00000
|
|
48 4PX 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00460 0.00230 0.00230 0.00000
|
|
50 4PZ 0.00391 0.00196 0.00196 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00507 0.00253 0.00253 0.00000
|
|
53 5PZ 0.01296 0.00648 0.00648 0.00000
|
|
54 6D 0 0.00057 0.00028 0.00028 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00086 0.00043 0.00043 0.00000
|
|
57 6D+2 0.00031 0.00016 0.00016 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 5.508165 0.354376 0.354376
|
|
2 H 0.354376 0.589025 -0.051859
|
|
3 H 0.354376 -0.051859 0.589025
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.216917 0.000000
|
|
2 H 0.108459 0.000000
|
|
3 H 0.108459 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
|
|
Electronic spatial extent (au): <R**2>= 25.1370
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.9205 Tot= 1.9205
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.3299 YY= -7.2395 ZZ= -9.4788
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3529 YY= 0.4432 ZZ= -1.7961
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5313 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.6459 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.4776 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -5.7629 YYYY= -14.7995 ZZZZ= -17.5181 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.6603 XXZZ= -3.8761 YYZZ= -4.9732
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.989546625603D+00 E-N=-1.023196262235D+02 KE= 3.883316003384D+01
|
|
Symmetry A1 KE= 3.688793713479D+01
|
|
Symmetry A2 KE= 7.304223528531D-35
|
|
Symmetry B1 KE= 7.249799828512D-33
|
|
Symmetry B2 KE= 1.945222899054D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.293510 16.035505
|
|
2 (A1)--O -0.889869 1.253927
|
|
3 (B2)--O -0.556394 0.972611
|
|
4 (A1)--O -0.398285 1.154536
|
|
5 (B1)--V 0.048790 0.731941
|
|
6 (A1)--V 0.149207 0.418723
|
|
7 (B2)--V 0.217090 0.481913
|
|
8 (B2)--V 0.371775 0.554201
|
|
9 (A1)--V 0.442501 0.781829
|
|
10 (B1)--V 0.499016 1.274673
|
|
11 (A1)--V 0.556476 1.059013
|
|
12 (A1)--V 0.615510 1.480867
|
|
13 (B2)--V 0.625440 1.457335
|
|
14 (A1)--V 0.726466 1.065078
|
|
15 (A2)--V 0.748496 1.010056
|
|
16 (B1)--V 0.789235 1.061178
|
|
17 (A1)--V 1.085381 1.312145
|
|
18 (B2)--V 1.115104 1.311473
|
|
19 (B2)--V 1.185309 1.470904
|
|
20 (A2)--V 1.213665 1.366271
|
|
21 (B1)--V 1.236860 1.453571
|
|
22 (A1)--V 1.376746 1.604273
|
|
23 (B2)--V 1.519735 2.217044
|
|
24 (A1)--V 1.691458 3.005532
|
|
25 (B1)--V 2.353558 5.149301
|
|
26 (A1)--V 2.382590 3.482446
|
|
27 (B2)--V 2.439464 3.380676
|
|
28 (A1)--V 2.531181 5.241468
|
|
29 (B1)--V 2.773863 3.183764
|
|
30 (A1)--V 2.833580 3.442899
|
|
31 (B2)--V 2.904857 4.714131
|
|
32 (A2)--V 2.924596 3.696421
|
|
33 (B1)--V 2.986039 3.727005
|
|
34 (B2)--V 3.078907 3.817108
|
|
35 (A1)--V 3.207196 4.127629
|
|
36 (B2)--V 3.246367 4.272608
|
|
37 (A1)--V 3.295326 4.301803
|
|
38 (B1)--V 3.362298 4.215535
|
|
39 (A2)--V 3.407523 4.179990
|
|
40 (A2)--V 3.609694 3.897844
|
|
41 (A1)--V 3.635795 4.473103
|
|
42 (B2)--V 3.679237 4.462742
|
|
43 (A1)--V 3.809753 4.323042
|
|
44 (B2)--V 3.831999 4.381446
|
|
45 (B1)--V 4.098876 4.536841
|
|
46 (A2)--V 4.148599 4.644321
|
|
47 (B1)--V 4.153467 4.586785
|
|
48 (A1)--V 4.183561 4.625987
|
|
49 (B2)--V 4.376707 4.856291
|
|
50 (A1)--V 4.788513 7.333196
|
|
51 (B2)--V 4.890553 5.400576
|
|
52 (B1)--V 4.987513 5.526876
|
|
53 (A2)--V 5.088487 5.688071
|
|
54 (A1)--V 5.164779 6.469148
|
|
55 (B2)--V 5.269492 6.164484
|
|
56 (A1)--V 5.438710 6.210508
|
|
57 (B2)--V 6.157860 7.226426
|
|
58 (A1)--V 10.417944 23.492612
|
|
Total kinetic energy from orbitals= 3.883316003384D+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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 17:02:17 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2\LOOS\26-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1.
|
|
11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.891
|
|
7443\MP2=-39.0307541\MP3=-39.0507981\PUHF=-38.8917443\PMP2-0=-39.03075
|
|
41\MP4SDQ=-39.0541508\CCSD=-39.0564312\CCSD(T)=-39.0612746\RMSD=9.862e
|
|
-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
|
|
|
|
|
10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY
|
|
MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR
|
|
WISDOM, IN THE GRAVE, WHITHER THOU GOEST.
|
|
11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO
|
|
THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO
|
|
THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET
|
|
FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL.
|
|
12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES
|
|
THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE
|
|
CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL
|
|
TIME, WHEN IT FALLETH SUDDENLY UPON THEM.
|
|
ECCLESIASTES 9
|
|
Job cpu time: 0 days 0 hours 0 minutes 42.4 seconds.
|
|
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 17:02:17 2019.
|