2756 lines
173 KiB
Plaintext
2756 lines
173 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CH2_3B1.inp
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Output=CH2_3B1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189619.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189620.
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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 17:02:18 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 = 3
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C
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H 1 RCH
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H 1 RCH 2 HCH
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Variables:
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RCH 1.08097
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HCH 133.83742
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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 17:02:18 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.080973
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3 1 0 0.779715 0.000000 -0.748698
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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 1.080973 0.000000
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3 H 1.080973 1.988882 0.000000
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Stoichiometry CH2(3)
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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 0.105945
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2 1 0 0.000000 0.994441 -0.317836
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3 1 0 0.000000 -0.994441 -0.317836
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---------------------------------------------------------------------
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Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
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Leave Link 202 at Tue Mar 26 17:02:18 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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 0.200207624013
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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 -1.879221228374 -0.600622872038
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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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5 alpha electrons 3 beta electrons
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nuclear repulsion energy 6.1405196942 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 17:02:18 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= 2.58D-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 17:02:18 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 17:02:19 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(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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||
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Harris En= -38.8878610935650
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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) (B1)
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Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1)
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(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1)
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(A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1)
|
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(A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
|
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|
(B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1)
|
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(B2) (B2) (A1)
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|
The electronic state of the initial guess is 3-B1.
|
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|
Leave Link 401 at Tue Mar 26 17:02:19 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.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462489.
|
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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.
|
||
|
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= -38.8991656472091
|
||
|
DIIS: error= 3.34D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -38.8991656472091 IErMin= 1 ErrMin= 3.34D-02
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|
ErrMax= 3.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-02 BMatP= 7.05D-02
|
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|
IDIUse=3 WtCom= 6.66D-01 WtEn= 3.34D-01
|
||
|
Coeff-Com: 0.100D+01
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||
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Coeff-En: 0.100D+01
|
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Coeff: 0.100D+01
|
||
|
Gap= 0.235 Goal= None Shift= 0.000
|
||
|
GapD= 0.235 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.54D-03 MaxDP=5.44D-02 OVMax= 8.02D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -38.9143058197741 Delta-E= -0.015140172565 Rises=F Damp=T
|
||
|
DIIS: error= 1.83D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -38.9143058197741 IErMin= 2 ErrMin= 1.83D-02
|
||
|
ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 7.05D-02
|
||
|
IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
|
||
|
Coeff-Com: -0.688D+00 0.169D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.562D+00 0.156D+01
|
||
|
Gap= 0.242 Goal= None Shift= 0.000
|
||
|
RMSDP=2.12D-03 MaxDP=5.16D-02 DE=-1.51D-02 OVMax= 7.13D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -38.9299910742801 Delta-E= -0.015685254506 Rises=F Damp=F
|
||
|
DIIS: error= 7.49D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -38.9299910742801 IErMin= 3 ErrMin= 7.49D-03
|
||
|
ErrMax= 7.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.64D-02
|
||
|
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02
|
||
|
Coeff-Com: -0.285D+00 0.503D+00 0.782D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.264D+00 0.465D+00 0.798D+00
|
||
|
Gap= 0.233 Goal= None Shift= 0.000
|
||
|
RMSDP=1.65D-03 MaxDP=4.53D-02 DE=-1.57D-02 OVMax= 3.93D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -38.9318595667028 Delta-E= -0.001868492423 Rises=F Damp=F
|
||
|
DIIS: error= 2.56D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -38.9318595667028 IErMin= 4 ErrMin= 2.56D-03
|
||
|
ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 1.29D-03
|
||
|
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02
|
||
|
Coeff-Com: -0.182D-01 0.251D-01-0.241D-01 0.102D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.178D-01 0.245D-01-0.235D-01 0.102D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=3.72D-04 MaxDP=1.21D-02 DE=-1.87D-03 OVMax= 8.40D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -38.9320126996423 Delta-E= -0.000153132940 Rises=F Damp=F
|
||
|
DIIS: error= 7.27D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -38.9320126996423 IErMin= 5 ErrMin= 7.27D-04
|
||
|
ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 6.48D-05
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03
|
||
|
Coeff-Com: 0.249D-01-0.447D-01-0.766D-01-0.871D-01 0.118D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.248D-01-0.444D-01-0.760D-01-0.865D-01 0.118D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=2.54D-04 MaxDP=7.24D-03 DE=-1.53D-04 OVMax= 5.68D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -38.9320379728582 Delta-E= -0.000025273216 Rises=F Damp=F
|
||
|
DIIS: error= 1.77D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -38.9320379728582 IErMin= 6 ErrMin= 1.77D-04
|
||
|
ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 6.51D-06
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
|
||
|
Coeff-Com: -0.227D-02 0.297D-02 0.237D-01-0.837D-01 0.113D+00 0.947D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.226D-02 0.297D-02 0.236D-01-0.835D-01 0.112D+00 0.947D+00
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=1.02D-04 MaxDP=3.44D-03 DE=-2.53D-05 OVMax= 1.58D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -38.9320396303339 Delta-E= -0.000001657476 Rises=F Damp=F
|
||
|
DIIS: error= 5.88D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -38.9320396303339 IErMin= 7 ErrMin= 5.88D-05
|
||
|
ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 7.53D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00
|
||
|
Coeff-Com: 0.116D+01
|
||
|
Coeff: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00
|
||
|
Coeff: 0.116D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=1.75D-05 MaxDP=4.60D-04 DE=-1.66D-06 OVMax= 4.92D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -38.9320397904166 Delta-E= -0.000000160083 Rises=F Damp=F
|
||
|
DIIS: error= 2.32D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -38.9320397904166 IErMin= 8 ErrMin= 2.32D-05
|
||
|
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 4.90D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01
|
||
|
Coeff-Com: 0.148D+00 0.906D+00
|
||
|
Coeff: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01
|
||
|
Coeff: 0.148D+00 0.906D+00
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=3.62D-06 MaxDP=1.09D-04 DE=-1.60D-07 OVMax= 9.25D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -38.9320398018910 Delta-E= -0.000000011474 Rises=F Damp=F
|
||
|
DIIS: error= 7.71D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -38.9320398018910 IErMin= 9 ErrMin= 7.71D-06
|
||
|
ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 8.36D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01
|
||
|
Coeff-Com: -0.467D-01-0.128D+00 0.118D+01
|
||
|
Coeff: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01
|
||
|
Coeff: -0.467D-01-0.128D+00 0.118D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=1.09D-06 MaxDP=3.34D-05 DE=-1.15D-08 OVMax= 2.75D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -38.9320398030258 Delta-E= -0.000000001135 Rises=F Damp=F
|
||
|
DIIS: error= 1.18D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -38.9320398030258 IErMin=10 ErrMin= 1.18D-06
|
||
|
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 7.66D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03
|
||
|
Coeff-Com: 0.166D-01-0.216D-02-0.219D+00 0.120D+01
|
||
|
Coeff: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03
|
||
|
Coeff: 0.166D-01-0.216D-02-0.219D+00 0.120D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=1.66D-07 MaxDP=4.80D-06 DE=-1.13D-09 OVMax= 3.85D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -38.9320398030585 Delta-E= -0.000000000033 Rises=F Damp=F
|
||
|
DIIS: error= 3.09D-07 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -38.9320398030585 IErMin=11 ErrMin= 3.09D-07
|
||
|
ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.92D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03
|
||
|
Coeff-Com: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01
|
||
|
Coeff: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03
|
||
|
Coeff: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=4.23D-08 MaxDP=1.22D-06 DE=-3.27D-11 OVMax= 1.22D-06
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -38.9320398030605 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 3.88D-08 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -38.9320398030605 IErMin=12 ErrMin= 3.88D-08
|
||
|
ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 1.27D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04
|
||
|
Coeff-Com: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01
|
||
|
Coeff: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04
|
||
|
Coeff: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01
|
||
|
Gap= 0.234 Goal= None Shift= 0.000
|
||
|
RMSDP=4.78D-09 MaxDP=1.39D-07 DE=-2.06D-12 OVMax= 1.43D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -38.9320398031 A.U. after 12 cycles
|
||
|
NFock= 12 Conv=0.48D-08 -V/T= 2.0012
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.888380732146D+01 PE=-1.027659310098D+02 EE= 1.880956419107D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Tue Mar 26 17:02:21 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
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 1.83D-04
|
||
|
Largest core mixing into a valence orbital is 2.09D-05
|
||
|
Largest valence mixing into a core orbital is 2.29D-04
|
||
|
Largest core mixing into a valence orbital is 5.19D-05
|
||
|
Range of M.O.s used for correlation: 2 58
|
||
|
NBasis= 58 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||
|
NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.10268935D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.10263073D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2982688167D-02
|
||
|
Leave Link 801 at Tue Mar 26 17:02:22 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 33270553
|
||
|
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
|
||
|
LTotAB= 94681 MaxLAS= 346788 LenRXY= 0
|
||
|
NonZer= 271765 LenScr= 786432 LnRSAI= 346788
|
||
|
LnScr1= 917504 LExtra= 0 Total= 2233947
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 2 LenV= 33270553
|
||
|
LASXX= 46128 LTotXX= 46128 LenRXX= 88695
|
||
|
LTotAB= 42567 MaxLAS= 173394 LenRXY= 0
|
||
|
NonZer= 134823 LenScr= 720896 LnRSAI= 173394
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1703881
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(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 = 0.8169026479D-02 E2= -0.2406452660D-01
|
||
|
alpha-beta T2 = 0.2864375430D-01 E2= -0.9392791577D-01
|
||
|
beta-beta T2 = 0.7581627989D-03 E2= -0.2275887858D-02
|
||
|
ANorm= 0.1019618893D+01
|
||
|
E2 = -0.1232510184D+00 EUMP2 = -0.39055290821456D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.38932039803D+02 E(PMP2)= -0.39055290821D+02
|
||
|
Leave Link 804 at Tue Mar 26 17:02:23 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= 8 NAA= 6 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
MP4(R+Q)= 0.18913627D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.7451422D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1209436346
|
||
|
E3= -0.16563335D-01 EROMP3= -0.39071854157D+02
|
||
|
E4(SDQ)= -0.19606060D-02 ROMP4(SDQ)= -0.39073814763D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.12089666 E(Corr)= -39.052936464
|
||
|
NORM(A)= 0.10187162D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2495477D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1231673499
|
||
|
DE(Corr)= -0.13713832 E(CORR)= -39.069178120 Delta=-1.62D-02
|
||
|
NORM(A)= 0.10195457D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.1255457D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1334523343
|
||
|
DE(Corr)= -0.13762069 E(CORR)= -39.069660496 Delta=-4.82D-04
|
||
|
NORM(A)= 0.10240760D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.3194915D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1432007098
|
||
|
DE(Corr)= -0.14004756 E(CORR)= -39.072087364 Delta=-2.43D-03
|
||
|
NORM(A)= 0.10295853D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 6.9340171D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1444947584
|
||
|
DE(Corr)= -0.14247392 E(CORR)= -39.074513719 Delta=-2.43D-03
|
||
|
NORM(A)= 0.10304800D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.3051105D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1422628631
|
||
|
DE(Corr)= -0.14279885 E(CORR)= -39.074838655 Delta=-3.25D-04
|
||
|
NORM(A)= 0.10291517D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 3.6888304D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1422870637
|
||
|
DE(Corr)= -0.14227583 E(CORR)= -39.074315630 Delta= 5.23D-04
|
||
|
NORM(A)= 0.10291710D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.1969070D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1422815854
|
||
|
DE(Corr)= -0.14228216 E(CORR)= -39.074321959 Delta=-6.33D-06
|
||
|
NORM(A)= 0.10291674D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.0838979D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1422809178
|
||
|
DE(Corr)= -0.14228105 E(CORR)= -39.074320857 Delta= 1.10D-06
|
||
|
NORM(A)= 0.10291668D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.5722995D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1422808383
|
||
|
DE(Corr)= -0.14228086 E(CORR)= -39.074320664 Delta= 1.93D-07
|
||
|
NORM(A)= 0.10291666D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.0337039D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1422808950
|
||
|
DE(Corr)= -0.14228084 E(CORR)= -39.074320641 Delta= 2.34D-08
|
||
|
NORM(A)= 0.10291668D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 5.03D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 3.43D-02
|
||
|
Time for triples= 32.78 seconds.
|
||
|
T4(CCSD)= -0.35055089D-02
|
||
|
T5(CCSD)= 0.35621352D-04
|
||
|
CCSD(T)= -0.39077790529D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 36.6
|
||
|
(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) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1)
|
||
|
(A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1)
|
||
|
(A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2)
|
||
|
(B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1)
|
||
|
(B2) (B2) (A1)
|
||
|
The electronic state is 3-B1.
|
||
|
Alpha occ. eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193
|
||
|
Alpha virt. eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515
|
||
|
Alpha virt. eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746
|
||
|
Alpha virt. eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292
|
||
|
Alpha virt. eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806
|
||
|
Alpha virt. eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626
|
||
|
Alpha virt. eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963
|
||
|
Alpha virt. eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527
|
||
|
Alpha virt. eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109
|
||
|
Alpha virt. eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622
|
||
|
Alpha virt. eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692
|
||
|
Alpha virt. eigenvalues -- 5.83342 6.01738 11.37104
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193
|
||
|
1 1 C 1S 0.97888 -0.17399 0.00000 -0.08047 0.00000
|
||
|
2 2S -0.00914 0.42997 0.00000 0.23514 0.00000
|
||
|
3 3S 0.04105 0.09512 0.00000 0.06132 0.00000
|
||
|
4 4S 0.00296 0.20983 0.00000 0.26703 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.32916
|
||
|
6 5PY 0.00000 0.00000 0.24199 0.00000 0.00000
|
||
|
7 5PZ -0.00044 -0.06992 0.00000 0.29733 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.47020
|
||
|
9 6PY 0.00000 0.00000 0.28504 0.00000 0.00000
|
||
|
10 6PZ -0.00045 -0.09285 0.00000 0.42810 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.37639
|
||
|
12 7PY 0.00000 0.00000 0.11679 0.00000 0.00000
|
||
|
13 7PZ -0.00048 -0.04403 0.00000 0.29034 0.00000
|
||
|
14 8D 0 -0.00023 -0.00517 0.00000 0.00817 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00415
|
||
|
16 8D-1 0.00000 0.00000 -0.01512 0.00000 0.00000
|
||
|
17 8D+2 -0.00051 -0.01478 0.00000 0.01102 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00024 -0.00873 0.00000 0.01502 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00697
|
||
|
21 9D-1 0.00000 0.00000 -0.01785 0.00000 0.00000
|
||
|
22 9D+2 0.00033 -0.02204 0.00000 0.02591 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00019 0.00311 0.00000 0.00102 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00064
|
||
|
26 10F-1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
||
|
27 10F+2 0.00030 0.00481 0.00000 0.00112 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 0.00161
|
||
|
30 10F-3 0.00000 0.00000 -0.00272 0.00000 0.00000
|
||
|
31 2 H 1S 0.00015 0.11387 0.14728 -0.04842 0.00000
|
||
|
32 2S 0.00066 0.13484 0.22966 -0.08392 0.00000
|
||
|
33 3S -0.00069 0.02809 0.07904 -0.05819 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00875
|
||
|
35 4PY 0.00022 -0.01045 -0.01163 0.00470 0.00000
|
||
|
36 4PZ -0.00012 0.00346 0.00663 0.00540 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02047
|
||
|
38 5PY -0.00003 -0.00612 -0.01371 0.00067 0.00000
|
||
|
39 5PZ 0.00027 -0.00202 0.00889 0.01552 0.00000
|
||
|
40 6D 0 0.00011 -0.00065 -0.00062 0.00176 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00133
|
||
|
42 6D-1 0.00011 -0.00065 -0.00307 -0.00211 0.00000
|
||
|
43 6D+2 0.00017 -0.00136 -0.00275 0.00110 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00355
|
||
|
45 3 H 1S 0.00015 0.11387 -0.14728 -0.04842 0.00000
|
||
|
46 2S 0.00066 0.13484 -0.22966 -0.08392 0.00000
|
||
|
47 3S -0.00069 0.02809 -0.07904 -0.05819 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00875
|
||
|
49 4PY -0.00022 0.01045 -0.01163 -0.00470 0.00000
|
||
|
50 4PZ -0.00012 0.00346 -0.00663 0.00540 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02047
|
||
|
52 5PY 0.00003 0.00612 -0.01371 -0.00067 0.00000
|
||
|
53 5PZ 0.00027 -0.00202 -0.00889 0.01552 0.00000
|
||
|
54 6D 0 0.00011 -0.00065 0.00062 0.00176 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00133
|
||
|
56 6D-1 -0.00011 0.00065 -0.00307 0.00211 0.00000
|
||
|
57 6D+2 0.00017 -0.00136 0.00275 0.00110 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00355
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515
|
||
|
1 1 C 1S -0.07374 0.00000 -0.00703 0.00000 0.00000
|
||
|
2 2S 0.23802 0.00000 0.08318 0.00000 0.00000
|
||
|
3 3S 0.05482 0.00000 -0.03181 0.00000 0.00000
|
||
|
4 4S 2.66431 0.00000 2.31135 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.20957
|
||
|
6 5PY 0.00000 -0.13529 0.00000 -0.08155 0.00000
|
||
|
7 5PZ -0.05987 0.00000 0.05245 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.82398
|
||
|
9 6PY 0.00000 -0.38323 0.00000 0.79136 0.00000
|
||
|
10 6PZ -0.16954 0.00000 0.05436 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 1.30127
|
||
|
12 7PY 0.00000 -1.87689 0.00000 3.23989 0.00000
|
||
|
13 7PZ -0.65792 0.00000 -1.15414 0.00000 0.00000
|
||
|
14 8D 0 0.00061 0.00000 0.00665 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00435
|
||
|
16 8D-1 0.00000 -0.00469 0.00000 0.00315 0.00000
|
||
|
17 8D+2 0.00279 0.00000 0.01579 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.04634 0.00000 -0.12391 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04015
|
||
|
21 9D-1 0.00000 0.15419 0.00000 -0.55646 0.00000
|
||
|
22 9D+2 -0.14383 0.00000 -0.29796 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00590 0.00000 0.03311 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00087
|
||
|
26 10F-1 0.00000 -0.00140 0.00000 0.00776 0.00000
|
||
|
27 10F+2 0.00956 0.00000 0.04612 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 -0.01078
|
||
|
30 10F-3 0.00000 0.00843 0.00000 -0.07069 0.00000
|
||
|
31 2 H 1S -0.02009 -0.00248 -0.06451 -0.01436 0.00000
|
||
|
32 2S -0.20795 0.13639 -1.38603 -1.86180 0.00000
|
||
|
33 3S -1.73000 2.51704 -0.23761 -1.43387 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.01196
|
||
|
35 4PY -0.02087 0.01671 0.02302 0.02701 0.00000
|
||
|
36 4PZ 0.00236 -0.01390 -0.00770 -0.01387 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.10689
|
||
|
38 5PY 0.16784 -0.17161 0.14562 0.51226 0.00000
|
||
|
39 5PZ -0.06805 0.06598 -0.15954 -0.05539 0.00000
|
||
|
40 6D 0 0.00064 -0.00615 0.00279 0.01947 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
42 6D-1 0.00587 -0.00358 0.01372 0.02282 0.00000
|
||
|
43 6D+2 0.00719 -0.00728 0.01361 0.03377 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00051
|
||
|
45 3 H 1S -0.02009 0.00248 -0.06451 0.01436 0.00000
|
||
|
46 2S -0.20795 -0.13639 -1.38603 1.86180 0.00000
|
||
|
47 3S -1.73000 -2.51704 -0.23761 1.43387 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.01196
|
||
|
49 4PY 0.02087 0.01671 -0.02302 0.02701 0.00000
|
||
|
50 4PZ 0.00236 0.01390 -0.00770 0.01387 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.10689
|
||
|
52 5PY -0.16784 -0.17161 -0.14562 0.51226 0.00000
|
||
|
53 5PZ -0.06805 -0.06598 -0.15954 0.05539 0.00000
|
||
|
54 6D 0 0.00064 0.00615 0.00279 -0.01947 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
56 6D-1 -0.00587 -0.00358 -0.01372 0.02282 0.00000
|
||
|
57 6D+2 0.00719 0.00728 0.01361 -0.03377 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
11 12 13 14 15
|
||
|
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746
|
||
|
1 1 C 1S 0.03498 0.14181 0.00000 0.00000 0.00244
|
||
|
2 2S -0.15223 -0.29685 0.00000 0.00000 0.03988
|
||
|
3 3S -0.06506 -0.13772 0.00000 0.00000 0.01839
|
||
|
4 4S 2.16373 5.81681 0.00000 0.00000 -0.53046
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.31536 0.00000 0.00000
|
||
|
7 5PZ -0.18282 0.13560 0.00000 0.00000 0.03506
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.43080 0.00000 0.00000
|
||
|
10 6PZ -0.98463 -0.37920 0.00000 0.00000 0.19479
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 2.54627 0.00000 0.00000
|
||
|
13 7PZ 0.75680 -1.11412 0.00000 0.00000 0.25506
|
||
|
14 8D 0 0.00182 -0.01577 0.00000 0.00000 -0.01692
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.03370 0.00000 0.00000
|
||
|
17 8D+2 -0.01459 -0.04614 0.00000 0.00000 0.01844
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
19 9D 0 -0.18756 -0.39786 0.00000 0.00000 0.75985
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.78477 0.00000 0.00000
|
||
|
22 9D+2 -0.32078 -0.99914 0.00000 0.00000 -0.27558
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.43862 0.00000
|
||
|
24 10F 0 0.03044 0.05749 0.00000 0.00000 -0.01093
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.00492 0.00000 0.00000
|
||
|
27 10F+2 0.03973 0.08221 0.00000 0.00000 -0.01325
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.01557 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 -0.05383 0.00000 0.00000
|
||
|
31 2 H 1S -0.02312 0.09611 0.07779 0.00000 0.00519
|
||
|
32 2S -0.97340 -1.33636 -0.61412 0.00000 0.24241
|
||
|
33 3S -0.28903 -2.03724 -2.25688 0.00000 0.10784
|
||
|
34 4PX 0.00000 0.00000 0.00000 -0.04083 0.00000
|
||
|
35 4PY 0.02449 0.00124 0.00164 0.00000 0.00488
|
||
|
36 4PZ 0.00970 0.00333 0.00639 0.00000 0.02951
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.47283 0.00000
|
||
|
38 5PY 0.18426 0.90389 0.74195 0.00000 -0.13332
|
||
|
39 5PZ -0.29043 -0.44529 -0.38180 0.00000 -0.28011
|
||
|
40 6D 0 0.00930 0.01362 0.01720 0.00000 0.00126
|
||
|
41 6D+1 0.00000 0.00000 0.00000 -0.00330 0.00000
|
||
|
42 6D-1 0.02133 0.03653 0.02680 0.00000 -0.01020
|
||
|
43 6D+2 0.02341 0.04587 0.03306 0.00000 -0.00284
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00575 0.00000
|
||
|
45 3 H 1S -0.02312 0.09611 -0.07779 0.00000 0.00519
|
||
|
46 2S -0.97340 -1.33636 0.61412 0.00000 0.24241
|
||
|
47 3S -0.28903 -2.03724 2.25688 0.00000 0.10784
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.04083 0.00000
|
||
|
49 4PY -0.02449 -0.00124 0.00164 0.00000 -0.00488
|
||
|
50 4PZ 0.00970 0.00333 -0.00639 0.00000 0.02951
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.47283 0.00000
|
||
|
52 5PY -0.18426 -0.90389 0.74195 0.00000 0.13332
|
||
|
53 5PZ -0.29043 -0.44529 0.38180 0.00000 -0.28011
|
||
|
54 6D 0 0.00930 0.01362 -0.01720 0.00000 0.00126
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00330 0.00000
|
||
|
56 6D-1 -0.02133 -0.03653 0.02680 0.00000 0.01020
|
||
|
57 6D+2 0.02341 0.04587 -0.03306 0.00000 -0.00284
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00575 0.00000
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292
|
||
|
1 1 C 1S 0.00000 0.00000 -0.00792 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.04664 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.08211 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.92301 0.00000 0.00000
|
||
|
5 5PX 0.02748 0.00000 0.00000 -0.09339 0.00000
|
||
|
6 5PY 0.00000 0.07074 0.00000 0.00000 -0.06433
|
||
|
7 5PZ 0.00000 0.00000 -0.06553 0.00000 0.00000
|
||
|
8 6PX 0.13391 0.00000 0.00000 -0.53724 0.00000
|
||
|
9 6PY 0.00000 0.15838 0.00000 0.00000 -1.85388
|
||
|
10 6PZ 0.00000 0.00000 -0.49265 0.00000 0.00000
|
||
|
11 7PX 0.13474 0.00000 0.00000 -0.55264 0.00000
|
||
|
12 7PY 0.00000 1.43418 0.00000 0.00000 -1.69692
|
||
|
13 7PZ 0.00000 0.00000 -0.77926 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.01536 0.00000 0.00000
|
||
|
15 8D+1 -0.02470 0.00000 0.00000 -0.02264 0.00000
|
||
|
16 8D-1 0.00000 -0.00103 0.00000 0.00000 0.01811
|
||
|
17 8D+2 0.00000 0.00000 0.01131 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.10430 0.00000 0.00000
|
||
|
20 9D+1 0.85469 0.00000 0.00000 0.77237 0.00000
|
||
|
21 9D-1 0.00000 -0.16307 0.00000 0.00000 2.44270
|
||
|
22 9D+2 0.00000 0.00000 -1.21557 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.04896 0.00000 0.00000
|
||
|
25 10F+1 -0.00410 0.00000 0.00000 0.00490 0.00000
|
||
|
26 10F-1 0.00000 -0.07580 0.00000 0.00000 -0.08188
|
||
|
27 10F+2 0.00000 0.00000 0.08056 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00937 0.00000 0.00000 0.08303 0.00000
|
||
|
30 10F-3 0.00000 -0.04674 0.00000 0.00000 0.06957
|
||
|
31 2 H 1S 0.00000 -0.01248 0.01027 0.00000 -0.08964
|
||
|
32 2S 0.00000 -0.71427 -1.47574 0.00000 2.87427
|
||
|
33 3S 0.00000 -0.45984 -0.16719 0.00000 0.42227
|
||
|
34 4PX 0.02531 0.00000 0.00000 -0.07013 0.00000
|
||
|
35 4PY 0.00000 0.04939 0.04258 0.00000 -0.02771
|
||
|
36 4PZ 0.00000 0.03161 -0.05776 0.00000 0.06126
|
||
|
37 5PX -0.28113 0.00000 0.00000 1.09816 0.00000
|
||
|
38 5PY 0.00000 -0.53752 0.13148 0.00000 -0.95302
|
||
|
39 5PZ 0.00000 -0.64850 0.50187 0.00000 -0.55127
|
||
|
40 6D 0 0.00000 -0.01968 0.01233 0.00000 -0.04965
|
||
|
41 6D+1 0.00110 0.00000 0.00000 0.02489 0.00000
|
||
|
42 6D-1 0.00000 0.02049 0.00529 0.00000 0.01449
|
||
|
43 6D+2 0.00000 -0.00448 0.00919 0.00000 -0.07069
|
||
|
44 6D-2 -0.00722 0.00000 0.00000 -0.03504 0.00000
|
||
|
45 3 H 1S 0.00000 0.01248 0.01027 0.00000 0.08964
|
||
|
46 2S 0.00000 0.71427 -1.47574 0.00000 -2.87427
|
||
|
47 3S 0.00000 0.45984 -0.16719 0.00000 -0.42227
|
||
|
48 4PX 0.02531 0.00000 0.00000 -0.07013 0.00000
|
||
|
49 4PY 0.00000 0.04939 -0.04258 0.00000 -0.02771
|
||
|
50 4PZ 0.00000 -0.03161 -0.05776 0.00000 -0.06126
|
||
|
51 5PX -0.28113 0.00000 0.00000 1.09816 0.00000
|
||
|
52 5PY 0.00000 -0.53752 -0.13148 0.00000 -0.95302
|
||
|
53 5PZ 0.00000 0.64850 0.50187 0.00000 0.55127
|
||
|
54 6D 0 0.00000 0.01968 0.01233 0.00000 0.04965
|
||
|
55 6D+1 0.00110 0.00000 0.00000 0.02489 0.00000
|
||
|
56 6D-1 0.00000 0.02049 -0.00529 0.00000 0.01449
|
||
|
57 6D+2 0.00000 0.00448 0.00919 0.00000 0.07069
|
||
|
58 6D-2 0.00722 0.00000 0.00000 0.03504 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A2)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806
|
||
|
1 1 C 1S 0.00000 0.01336 0.00000 -0.07295 0.00000
|
||
|
2 2S 0.00000 -0.09923 0.00000 1.80538 0.00000
|
||
|
3 3S 0.00000 0.02265 0.00000 0.86778 0.00000
|
||
|
4 4S 0.00000 -0.56560 0.00000 4.36531 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -1.27637
|
||
|
6 5PY 0.00000 0.00000 0.25555 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.11662 0.00000 -0.23778 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 1.57154
|
||
|
9 6PY 0.00000 0.00000 5.62158 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.32113 0.00000 -0.91816 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.50504
|
||
|
12 7PY 0.00000 0.00000 2.50266 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.34708 0.00000 -0.66969 0.00000
|
||
|
14 8D 0 0.00000 -0.01147 0.00000 0.02488 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01048
|
||
|
16 8D-1 0.00000 0.00000 -0.11374 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00961 0.00000 0.07895 0.00000
|
||
|
18 8D-2 -0.03197 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 1.35380 0.00000 -0.88482 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.08028
|
||
|
21 9D-1 0.00000 0.00000 -1.77828 0.00000 0.00000
|
||
|
22 9D+2 0.00000 1.30378 0.00000 -1.72131 0.00000
|
||
|
23 9D-2 1.79604 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.03539 0.00000 -0.03351 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01042
|
||
|
26 10F-1 0.00000 0.00000 -0.04956 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.04234 0.00000 -0.04375 0.00000
|
||
|
28 10F-2 -0.06458 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.05320
|
||
|
30 10F-3 0.00000 0.00000 -0.20159 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.13488 0.00494 -0.16569 0.00000
|
||
|
32 2S 0.00000 1.22106 -4.99377 -2.78126 0.00000
|
||
|
33 3S 0.00000 -0.33390 -1.59048 -1.17308 0.00000
|
||
|
34 4PX 0.07729 0.00000 0.00000 0.00000 0.01021
|
||
|
35 4PY 0.00000 -0.09083 -0.02235 -0.11824 0.00000
|
||
|
36 4PZ 0.00000 -0.05478 0.01494 0.06580 0.00000
|
||
|
37 5PX -1.30965 0.00000 0.00000 0.00000 -0.18591
|
||
|
38 5PY 0.00000 0.66569 2.89851 1.52212 0.00000
|
||
|
39 5PZ 0.00000 1.05181 -1.30222 -1.07365 0.00000
|
||
|
40 6D 0 0.00000 0.01612 0.03962 -0.02487 0.00000
|
||
|
41 6D+1 -0.01029 0.00000 0.00000 0.00000 -0.03285
|
||
|
42 6D-1 0.00000 -0.01887 0.12356 0.00127 0.00000
|
||
|
43 6D+2 0.00000 0.01279 0.13202 -0.03765 0.00000
|
||
|
44 6D-2 0.06977 0.00000 0.00000 0.00000 0.02831
|
||
|
45 3 H 1S 0.00000 -0.13488 -0.00494 -0.16569 0.00000
|
||
|
46 2S 0.00000 1.22106 4.99377 -2.78126 0.00000
|
||
|
47 3S 0.00000 -0.33390 1.59048 -1.17308 0.00000
|
||
|
48 4PX -0.07729 0.00000 0.00000 0.00000 0.01021
|
||
|
49 4PY 0.00000 0.09083 -0.02235 0.11824 0.00000
|
||
|
50 4PZ 0.00000 -0.05478 -0.01494 0.06580 0.00000
|
||
|
51 5PX 1.30965 0.00000 0.00000 0.00000 -0.18591
|
||
|
52 5PY 0.00000 -0.66569 2.89851 -1.52212 0.00000
|
||
|
53 5PZ 0.00000 1.05181 1.30222 -1.07365 0.00000
|
||
|
54 6D 0 0.00000 0.01612 -0.03962 -0.02487 0.00000
|
||
|
55 6D+1 0.01029 0.00000 0.00000 0.00000 -0.03285
|
||
|
56 6D-1 0.00000 0.01887 0.12356 -0.00127 0.00000
|
||
|
57 6D+2 0.00000 0.01279 -0.13202 -0.03765 0.00000
|
||
|
58 6D-2 0.06977 0.00000 0.00000 0.00000 -0.02831
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
||
|
Eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626
|
||
|
1 1 C 1S 0.04357 0.00000 0.07171 0.00000 0.00000
|
||
|
2 2S 0.14077 0.00000 -1.16141 0.00000 0.00000
|
||
|
3 3S 0.00520 0.00000 -0.76745 0.00000 0.00000
|
||
|
4 4S 0.11525 0.00000 -2.42457 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.22281 0.00000 -0.98760 0.00000
|
||
|
7 5PZ -0.97891 0.00000 -0.75792 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -2.89891 0.00000 5.06102 0.00000
|
||
|
10 6PZ 1.07799 0.00000 1.98067 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.93023 0.00000 0.72456 0.00000
|
||
|
13 7PZ -0.54926 0.00000 0.30337 0.00000 0.00000
|
||
|
14 8D 0 -0.05322 0.00000 0.04527 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.31851 0.00000 -0.00725 0.00000
|
||
|
17 8D+2 -0.14478 0.00000 0.23491 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.55877
|
||
|
19 9D 0 0.14883 0.00000 -0.11564 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.39784 0.00000 -1.24429 0.00000
|
||
|
22 9D+2 0.23488 0.00000 0.40871 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21572
|
||
|
24 10F 0 0.19073 0.00000 -0.29405 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.07841 0.00000 -0.33626 0.00000
|
||
|
27 10F+2 0.24828 0.00000 -0.35690 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.51349
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.57212 0.00000 0.17181 0.00000
|
||
|
31 2 H 1S 0.46549 -0.84133 -0.58601 0.28488 0.00000
|
||
|
32 2S -0.48991 3.31894 2.50565 -3.88263 0.00000
|
||
|
33 3S 0.06605 -0.05205 0.32869 -0.14433 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.23354
|
||
|
35 4PY 0.00997 -0.11589 -0.07892 0.14683 0.00000
|
||
|
36 4PZ 0.01180 0.07569 0.04002 0.00537 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.21303
|
||
|
38 5PY 0.10258 -1.01344 -1.15912 1.60299 0.00000
|
||
|
39 5PZ 0.03293 0.65758 0.00222 -0.78255 0.00000
|
||
|
40 6D 0 -0.02994 -0.01547 -0.04913 -0.09110 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07945
|
||
|
42 6D-1 -0.02796 -0.16532 -0.03580 0.05450 0.00000
|
||
|
43 6D+2 -0.00820 -0.05411 -0.08058 0.28739 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23378
|
||
|
45 3 H 1S 0.46549 0.84133 -0.58601 -0.28488 0.00000
|
||
|
46 2S -0.48991 -3.31894 2.50565 3.88263 0.00000
|
||
|
47 3S 0.06605 0.05205 0.32869 0.14433 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.23354
|
||
|
49 4PY -0.00997 -0.11589 0.07892 0.14683 0.00000
|
||
|
50 4PZ 0.01180 -0.07569 0.04002 -0.00537 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.21303
|
||
|
52 5PY -0.10258 -1.01344 1.15912 1.60299 0.00000
|
||
|
53 5PZ 0.03293 -0.65758 0.00222 0.78255 0.00000
|
||
|
54 6D 0 -0.02994 0.01547 -0.04913 0.09110 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.07945
|
||
|
56 6D-1 0.02796 -0.16532 0.03580 0.05450 0.00000
|
||
|
57 6D+2 -0.00820 0.05411 -0.08058 -0.28739 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23378
|
||
|
31 32 33 34 35
|
||
|
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963
|
||
|
1 1 C 1S 0.00000 -0.01619 0.00000 0.00000 0.02003
|
||
|
2 2S 0.00000 -0.04687 0.00000 0.00000 -0.09381
|
||
|
3 3S 0.00000 0.02420 0.00000 0.00000 0.07484
|
||
|
4 4S 0.00000 0.07677 0.00000 0.00000 -0.94206
|
||
|
5 5PX 0.05700 0.00000 0.00000 0.11429 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.34113 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00299 0.00000 0.00000 0.07051
|
||
|
8 6PX -0.11449 0.00000 0.00000 -0.18570 0.00000
|
||
|
9 6PY 0.00000 0.00000 1.35185 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00762 0.00000 0.00000 -0.11174
|
||
|
11 7PX -0.03667 0.00000 0.00000 -0.19694 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.61492 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.04338 0.00000 0.00000 0.24483
|
||
|
14 8D 0 0.00000 -0.12054 0.00000 0.00000 -0.71922
|
||
|
15 8D+1 -0.01835 0.00000 0.00000 0.59293 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.59059 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.01553 0.00000 0.00000 -0.50175
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.05502 0.00000 0.00000 0.84302
|
||
|
20 9D+1 0.14341 0.00000 0.00000 -0.15909 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.13870 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.12735 0.00000 0.00000 1.03722
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.72237 0.00000 0.00000 -0.26213
|
||
|
25 10F+1 0.87505 0.00000 0.00000 -0.12971 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.47395 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.51962 0.00000 0.00000 -0.22947
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.06716 0.00000 0.00000 0.67397 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.33182 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 -0.09902 0.06263 0.00000 0.14556
|
||
|
32 2S 0.00000 0.06409 -0.64439 0.00000 0.70657
|
||
|
33 3S 0.00000 -0.04054 0.28220 0.00000 0.08566
|
||
|
34 4PX -0.01872 0.00000 0.00000 -0.25792 0.00000
|
||
|
35 4PY 0.00000 -0.01062 -0.26181 0.00000 -0.17152
|
||
|
36 4PZ 0.00000 0.04918 -0.18265 0.00000 0.34414
|
||
|
37 5PX 0.11538 0.00000 0.00000 0.42244 0.00000
|
||
|
38 5PY 0.00000 -0.02632 0.73034 0.00000 0.22326
|
||
|
39 5PZ 0.00000 -0.09015 0.02700 0.00000 0.08960
|
||
|
40 6D 0 0.00000 -0.13317 -0.10060 0.00000 0.14765
|
||
|
41 6D+1 -0.20362 0.00000 0.00000 -0.09063 0.00000
|
||
|
42 6D-1 0.00000 -0.07896 0.11391 0.00000 -0.10476
|
||
|
43 6D+2 0.00000 0.13107 -0.00532 0.00000 0.00282
|
||
|
44 6D-2 -0.08291 0.00000 0.00000 0.07846 0.00000
|
||
|
45 3 H 1S 0.00000 -0.09902 -0.06263 0.00000 0.14556
|
||
|
46 2S 0.00000 0.06409 0.64439 0.00000 0.70657
|
||
|
47 3S 0.00000 -0.04054 -0.28220 0.00000 0.08566
|
||
|
48 4PX -0.01872 0.00000 0.00000 -0.25792 0.00000
|
||
|
49 4PY 0.00000 0.01062 -0.26181 0.00000 0.17152
|
||
|
50 4PZ 0.00000 0.04918 0.18265 0.00000 0.34414
|
||
|
51 5PX 0.11538 0.00000 0.00000 0.42244 0.00000
|
||
|
52 5PY 0.00000 0.02632 0.73034 0.00000 -0.22326
|
||
|
53 5PZ 0.00000 -0.09015 -0.02700 0.00000 0.08960
|
||
|
54 6D 0 0.00000 -0.13317 0.10060 0.00000 0.14765
|
||
|
55 6D+1 -0.20362 0.00000 0.00000 -0.09063 0.00000
|
||
|
56 6D-1 0.00000 0.07896 0.11391 0.00000 0.10476
|
||
|
57 6D+2 0.00000 0.13107 0.00532 0.00000 0.00282
|
||
|
58 6D-2 0.08291 0.00000 0.00000 -0.07846 0.00000
|
||
|
36 37 38 39 40
|
||
|
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527
|
||
|
1 1 C 1S 0.00000 -0.00497 0.00000 0.00000 -0.09140
|
||
|
2 2S 0.00000 0.13243 0.00000 0.00000 0.10757
|
||
|
3 3S 0.00000 -0.04801 0.00000 0.00000 0.41290
|
||
|
4 4S 0.00000 0.38555 0.00000 0.00000 1.04568
|
||
|
5 5PX 0.00000 0.00000 -0.12373 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.51440 0.00000
|
||
|
7 5PZ 0.00000 0.01372 0.00000 0.00000 0.04644
|
||
|
8 6PX 0.00000 0.00000 0.43475 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 3.31779 0.00000
|
||
|
10 6PZ 0.00000 -0.25112 0.00000 0.00000 -0.43236
|
||
|
11 7PX 0.00000 0.00000 0.14883 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 1.07164 0.00000
|
||
|
13 7PZ 0.00000 -0.12744 0.00000 0.00000 -0.22382
|
||
|
14 8D 0 0.00000 -0.72820 0.00000 0.00000 -0.22149
|
||
|
15 8D+1 0.00000 0.00000 0.93972 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.64285 0.00000
|
||
|
17 8D+2 0.00000 0.80397 0.00000 0.00000 -0.24908
|
||
|
18 8D-2 -0.72780 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.36425 0.00000 0.00000 0.24530
|
||
|
20 9D+1 0.00000 0.00000 -0.75593 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -2.23296 0.00000
|
||
|
22 9D+2 0.00000 -0.67910 0.00000 0.00000 -0.20415
|
||
|
23 9D-2 1.19007 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.04907 0.00000 0.00000 0.06663
|
||
|
25 10F+1 0.00000 0.00000 0.17647 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.73351 0.00000
|
||
|
27 10F+2 0.00000 0.29315 0.00000 0.00000 0.65152
|
||
|
28 10F-2 -0.63989 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 -0.66576 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 -0.25156 0.00000
|
||
|
31 2 H 1S 0.00000 -0.00736 0.00000 -0.06901 -0.54957
|
||
|
32 2S 0.00000 -0.45070 0.00000 -2.96169 -0.03953
|
||
|
33 3S 0.00000 0.01638 0.00000 -0.34893 -0.45892
|
||
|
34 4PX -0.14641 0.00000 0.04602 0.00000 0.00000
|
||
|
35 4PY 0.00000 0.25757 0.00000 0.15668 -0.26794
|
||
|
36 4PZ 0.00000 -0.04404 0.00000 -0.19106 0.00049
|
||
|
37 5PX -0.53935 0.00000 -0.45038 0.00000 0.00000
|
||
|
38 5PY 0.00000 -0.08516 0.00000 1.23300 0.51914
|
||
|
39 5PZ 0.00000 0.10859 0.00000 0.20296 0.06310
|
||
|
40 6D 0 0.00000 0.00440 0.00000 0.26107 -0.18223
|
||
|
41 6D+1 -0.37387 0.00000 0.09586 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.07060 0.00000 0.04939 0.06339
|
||
|
43 6D+2 0.00000 0.06305 0.00000 0.08523 0.41772
|
||
|
44 6D-2 0.05571 0.00000 0.17574 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 -0.00736 0.00000 0.06901 -0.54957
|
||
|
46 2S 0.00000 -0.45070 0.00000 2.96169 -0.03953
|
||
|
47 3S 0.00000 0.01638 0.00000 0.34893 -0.45892
|
||
|
48 4PX 0.14641 0.00000 0.04602 0.00000 0.00000
|
||
|
49 4PY 0.00000 -0.25757 0.00000 0.15668 0.26794
|
||
|
50 4PZ 0.00000 -0.04404 0.00000 0.19106 0.00049
|
||
|
51 5PX 0.53935 0.00000 -0.45038 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.08516 0.00000 1.23300 -0.51914
|
||
|
53 5PZ 0.00000 0.10859 0.00000 -0.20296 0.06310
|
||
|
54 6D 0 0.00000 0.00440 0.00000 -0.26107 -0.18223
|
||
|
55 6D+1 0.37387 0.00000 0.09586 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.07060 0.00000 0.04939 -0.06339
|
||
|
57 6D+2 0.00000 0.06305 0.00000 -0.08523 0.41772
|
||
|
58 6D-2 0.05571 0.00000 -0.17574 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00203 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.28527 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.22018 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.50979 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.02266 0.00000 0.00000
|
||
|
6 5PY -0.69883 0.00000 0.00000 0.00000 0.00082
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.06612 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.11806 0.00000 0.00000
|
||
|
9 6PY 4.87989 0.00000 0.00000 0.00000 1.19152
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.24870 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.14828 0.00000 0.00000
|
||
|
12 7PY 1.21747 0.00000 0.00000 0.00000 0.37081
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.20142 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -0.20310 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.19971 0.00000 0.00000
|
||
|
16 8D-1 -0.36232 0.00000 0.00000 0.00000 -0.11049
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00374 0.00000
|
||
|
18 8D-2 0.00000 0.36133 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.01268 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.04343 0.00000 0.00000
|
||
|
21 9D-1 -1.24888 0.00000 0.00000 0.00000 -0.38193
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.06962 0.00000
|
||
|
23 9D-2 0.00000 -0.54466 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.52574 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.44782 0.00000 0.00000
|
||
|
26 10F-1 -0.33156 0.00000 0.00000 0.00000 0.33872
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.13509 0.00000
|
||
|
28 10F-2 0.00000 0.66693 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.19257 0.00000 0.00000
|
||
|
30 10F-3 -0.41861 0.00000 0.00000 0.00000 -0.65513
|
||
|
31 2 H 1S -0.38796 0.00000 0.00000 -0.19632 -0.29244
|
||
|
32 2S -3.34567 0.00000 0.00000 -0.13757 -0.76690
|
||
|
33 3S -0.80674 0.00000 0.00000 -0.24289 -0.37507
|
||
|
34 4PX 0.00000 -0.35172 -0.44123 0.00000 0.00000
|
||
|
35 4PY -0.14578 0.00000 0.00000 -0.31225 -0.25372
|
||
|
36 4PZ 0.28955 0.00000 0.00000 -0.27425 0.07559
|
||
|
37 5PX 0.00000 0.55155 0.37470 0.00000 0.00000
|
||
|
38 5PY 1.86233 0.00000 0.00000 0.46018 0.75374
|
||
|
39 5PZ -1.01884 0.00000 0.00000 0.17926 -0.19333
|
||
|
40 6D 0 0.30481 0.00000 0.00000 0.54508 -0.23414
|
||
|
41 6D+1 0.00000 -0.47530 0.61544 0.00000 0.00000
|
||
|
42 6D-1 0.44514 0.00000 0.00000 0.30074 -0.10740
|
||
|
43 6D+2 0.00863 0.00000 0.00000 -0.12964 0.61096
|
||
|
44 6D-2 0.00000 -0.35247 0.13738 0.00000 0.00000
|
||
|
45 3 H 1S 0.38796 0.00000 0.00000 -0.19632 0.29244
|
||
|
46 2S 3.34567 0.00000 0.00000 -0.13757 0.76690
|
||
|
47 3S 0.80674 0.00000 0.00000 -0.24289 0.37507
|
||
|
48 4PX 0.00000 0.35172 -0.44123 0.00000 0.00000
|
||
|
49 4PY -0.14578 0.00000 0.00000 0.31225 -0.25372
|
||
|
50 4PZ -0.28955 0.00000 0.00000 -0.27425 -0.07559
|
||
|
51 5PX 0.00000 -0.55155 0.37470 0.00000 0.00000
|
||
|
52 5PY 1.86233 0.00000 0.00000 -0.46018 0.75374
|
||
|
53 5PZ 1.01884 0.00000 0.00000 0.17926 0.19333
|
||
|
54 6D 0 -0.30481 0.00000 0.00000 0.54508 0.23414
|
||
|
55 6D+1 0.00000 0.47530 0.61544 0.00000 0.00000
|
||
|
56 6D-1 0.44514 0.00000 0.00000 -0.30074 -0.10740
|
||
|
57 6D+2 -0.00863 0.00000 0.00000 -0.12964 -0.61096
|
||
|
58 6D-2 0.00000 -0.35247 -0.13738 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(B2)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622
|
||
|
1 1 C 1S 0.00000 0.00000 0.08338 0.00000 0.17983
|
||
|
2 2S 0.00000 0.00000 -0.27177 0.00000 -0.09004
|
||
|
3 3S 0.00000 0.00000 -0.45824 0.00000 -0.58841
|
||
|
4 4S 0.00000 0.00000 -0.28364 0.00000 0.06234
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.03015 0.00000
|
||
|
6 5PY -0.00355 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.11809 0.00000 0.07250
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.54945 0.00000
|
||
|
9 6PY -0.57920 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.07149 0.00000 1.19903
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.17655 0.00000
|
||
|
12 7PY -0.25248 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.25659 0.00000 0.04662
|
||
|
14 8D 0 0.00000 0.00000 -0.19822 0.00000 -0.37407
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.18456 0.00000
|
||
|
16 8D-1 -0.21214 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.02866 0.00000 0.17661
|
||
|
18 8D-2 0.00000 0.05899 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.52349 0.00000 -0.64092
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.27346 0.00000
|
||
|
21 9D-1 -0.16843 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.32903 0.00000 -0.50528
|
||
|
23 9D-2 0.00000 0.50832 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.25005 0.00000 -0.15835
|
||
|
25 10F+1 0.00000 0.00000 0.00000 -0.19381 0.00000
|
||
|
26 10F-1 0.00684 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.19903 0.00000 -0.50350
|
||
|
28 10F-2 0.00000 0.27353 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 -0.05237 0.00000
|
||
|
30 10F-3 0.23134 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.03410 0.00000 0.16057 0.00000 0.10627
|
||
|
32 2S 0.30028 0.00000 0.32085 0.00000 0.07627
|
||
|
33 3S 0.09526 0.00000 0.04564 0.00000 -0.00403
|
||
|
34 4PX 0.00000 0.75200 0.00000 -0.61896 0.00000
|
||
|
35 4PY -0.39958 0.00000 -0.27054 0.00000 -0.28417
|
||
|
36 4PZ -0.51089 0.00000 -0.74170 0.00000 0.12773
|
||
|
37 5PX 0.00000 -0.73303 0.00000 0.70135 0.00000
|
||
|
38 5PY 0.22678 0.00000 0.03248 0.00000 -0.42709
|
||
|
39 5PZ 0.64008 0.00000 0.81470 0.00000 -0.72231
|
||
|
40 6D 0 0.50829 0.00000 -0.16390 0.00000 -0.63737
|
||
|
41 6D+1 0.00000 -0.42507 0.00000 -0.07350 0.00000
|
||
|
42 6D-1 -0.36246 0.00000 -0.39913 0.00000 0.46722
|
||
|
43 6D+2 0.12934 0.00000 -0.08285 0.00000 -0.58781
|
||
|
44 6D-2 0.00000 0.25649 0.00000 -0.64462 0.00000
|
||
|
45 3 H 1S -0.03410 0.00000 0.16057 0.00000 0.10627
|
||
|
46 2S -0.30028 0.00000 0.32085 0.00000 0.07627
|
||
|
47 3S -0.09526 0.00000 0.04564 0.00000 -0.00403
|
||
|
48 4PX 0.00000 -0.75200 0.00000 -0.61896 0.00000
|
||
|
49 4PY -0.39958 0.00000 0.27054 0.00000 0.28417
|
||
|
50 4PZ 0.51089 0.00000 -0.74170 0.00000 0.12773
|
||
|
51 5PX 0.00000 0.73303 0.00000 0.70135 0.00000
|
||
|
52 5PY 0.22678 0.00000 -0.03248 0.00000 0.42709
|
||
|
53 5PZ -0.64008 0.00000 0.81470 0.00000 -0.72231
|
||
|
54 6D 0 -0.50829 0.00000 -0.16390 0.00000 -0.63737
|
||
|
55 6D+1 0.00000 0.42507 0.00000 -0.07350 0.00000
|
||
|
56 6D-1 -0.36246 0.00000 0.39913 0.00000 -0.46722
|
||
|
57 6D+2 -0.12934 0.00000 -0.08285 0.00000 -0.58781
|
||
|
58 6D-2 0.00000 0.25649 0.00000 0.64462 0.00000
|
||
|
51 52 53 54 55
|
||
|
(B2)--V (A2)--V (B1)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.45463 0.04673
|
||
|
2 2S 0.00000 0.00000 0.00000 0.83293 -1.18016
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.77676 -1.19355
|
||
|
4 4S 0.00000 0.00000 0.00000 1.13575 -0.96699
|
||
|
5 5PX 0.00000 0.00000 0.14586 0.00000 0.00000
|
||
|
6 5PY -0.80623 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.19921 0.39244
|
||
|
8 6PX 0.00000 0.00000 -1.25804 0.00000 0.00000
|
||
|
9 6PY -1.26677 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -0.34413 0.11872
|
||
|
11 7PX 0.00000 0.00000 0.05651 0.00000 0.00000
|
||
|
12 7PY -0.31703 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.23911 0.25820
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.50128 0.25904
|
||
|
15 8D+1 0.00000 0.00000 0.39981 0.00000 0.00000
|
||
|
16 8D-1 -0.02340 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.97523 0.30591
|
||
|
18 8D-2 0.00000 0.87815 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.11363 -0.15951
|
||
|
20 9D+1 0.00000 0.00000 0.23937 0.00000 0.00000
|
||
|
21 9D-1 -0.31259 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.44308 -0.22627
|
||
|
23 9D-2 0.00000 0.69248 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.27747 0.55867
|
||
|
25 10F+1 0.00000 0.00000 0.19483 0.00000 0.00000
|
||
|
26 10F-1 0.49761 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.29053 0.75719
|
||
|
28 10F-2 0.00000 -0.83919 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 1.31673 0.00000 0.00000
|
||
|
30 10F-3 -0.25242 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.49244 0.00000 0.00000 0.47141 -0.88598
|
||
|
32 2S 1.44608 0.00000 0.00000 -0.77222 1.49656
|
||
|
33 3S 0.27064 0.00000 0.00000 -0.36853 0.28343
|
||
|
34 4PX 0.00000 -0.34332 0.57078 0.00000 0.00000
|
||
|
35 4PY 0.31320 0.00000 0.00000 -0.84121 0.40331
|
||
|
36 4PZ 0.07619 0.00000 0.00000 0.39023 0.09541
|
||
|
37 5PX 0.00000 -0.57260 0.49248 0.00000 0.00000
|
||
|
38 5PY -1.08778 0.00000 0.00000 0.66711 -1.23924
|
||
|
39 5PZ 0.75796 0.00000 0.00000 -0.23356 0.42393
|
||
|
40 6D 0 -0.06739 0.00000 0.00000 0.00285 0.04359
|
||
|
41 6D+1 0.00000 -0.23416 0.57589 0.00000 0.00000
|
||
|
42 6D-1 -0.83502 0.00000 0.00000 -0.39029 -0.59023
|
||
|
43 6D+2 -0.41609 0.00000 0.00000 -0.05342 -0.60385
|
||
|
44 6D-2 0.00000 0.91032 -0.80381 0.00000 0.00000
|
||
|
45 3 H 1S 0.49244 0.00000 0.00000 0.47141 -0.88598
|
||
|
46 2S -1.44608 0.00000 0.00000 -0.77222 1.49656
|
||
|
47 3S -0.27064 0.00000 0.00000 -0.36853 0.28343
|
||
|
48 4PX 0.00000 0.34332 0.57078 0.00000 0.00000
|
||
|
49 4PY 0.31320 0.00000 0.00000 0.84121 -0.40331
|
||
|
50 4PZ -0.07619 0.00000 0.00000 0.39023 0.09541
|
||
|
51 5PX 0.00000 0.57260 0.49248 0.00000 0.00000
|
||
|
52 5PY -1.08778 0.00000 0.00000 -0.66711 1.23924
|
||
|
53 5PZ -0.75796 0.00000 0.00000 -0.23356 0.42393
|
||
|
54 6D 0 0.06739 0.00000 0.00000 0.00285 0.04359
|
||
|
55 6D+1 0.00000 0.23416 0.57589 0.00000 0.00000
|
||
|
56 6D-1 -0.83502 0.00000 0.00000 0.39029 0.59023
|
||
|
57 6D+2 0.41609 0.00000 0.00000 -0.05342 -0.60385
|
||
|
58 6D-2 0.00000 0.91032 0.80381 0.00000 0.00000
|
||
|
56 57 58
|
||
|
(B2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 5.83342 6.01738 11.37104
|
||
|
1 1 C 1S 0.00000 0.00000 2.09694
|
||
|
2 2S 0.00000 0.00000 10.26703
|
||
|
3 3S 0.00000 0.00000 -2.33845
|
||
|
4 4S 0.00000 0.00000 4.27891
|
||
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.13009 -0.47284 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.12366
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 5.63289 4.44744 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -3.69709
|
||
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.99099 0.22900 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.76508
|
||
|
14 8D 0 0.00000 0.00000 -0.30751
|
||
|
15 8D+1 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -1.30072 -0.05447 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.97668
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -1.07834
|
||
|
20 9D+1 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -1.63008 -0.38816 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -2.78704
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.53000
|
||
|
25 10F+1 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.35078 -1.41585 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.78700
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000
|
||
|
30 10F-3 -0.47970 -1.24777 0.00000
|
||
|
31 2 H 1S -0.22913 -0.65218 -0.12932
|
||
|
32 2S -4.58925 -2.44286 -6.99453
|
||
|
33 3S -0.23243 0.05974 -0.72314
|
||
|
34 4PX 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.93736 0.39328 0.62449
|
||
|
36 4PZ -0.18284 -0.91694 -0.19107
|
||
|
37 5PX 0.00000 0.00000 0.00000
|
||
|
38 5PY 2.00608 0.76162 3.18159
|
||
|
39 5PZ -0.61147 -0.81072 -1.47602
|
||
|
40 6D 0 0.44381 -0.58912 0.28761
|
||
|
41 6D+1 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.26926 0.72200 0.47628
|
||
|
43 6D+2 0.75363 -0.13970 0.66311
|
||
|
44 6D-2 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.22913 0.65218 -0.12932
|
||
|
46 2S 4.58925 2.44286 -6.99453
|
||
|
47 3S 0.23243 -0.05974 -0.72314
|
||
|
48 4PX 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.93736 0.39328 -0.62449
|
||
|
50 4PZ 0.18284 0.91694 -0.19107
|
||
|
51 5PX 0.00000 0.00000 0.00000
|
||
|
52 5PY 2.00608 0.76162 -3.18159
|
||
|
53 5PZ 0.61147 0.81072 -1.47602
|
||
|
54 6D 0 -0.44381 0.58912 0.28761
|
||
|
55 6D+1 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.26926 0.72200 -0.47628
|
||
|
57 6D+2 -0.75363 0.13970 0.66311
|
||
|
58 6D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99495
|
||
|
2 2S -0.10268 0.24025
|
||
|
3 3S 0.01870 0.05494 0.01449
|
||
|
4 4S -0.05510 0.15299 0.03646 0.11535
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10835
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.01219 0.03986 0.01156 0.06472 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15477
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.01874 0.06075 0.01740 0.09483 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12389
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.01617 0.04934 0.01360 0.06829 0.00000
|
||
|
14 8D 0 0.00002 -0.00030 0.00000 0.00110 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00137
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00118 -0.00376 -0.00075 -0.00016 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00054 -0.00022 0.00010 0.00218 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00230
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00208 -0.00339 -0.00049 0.00230 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00044 0.00157 0.00037 0.00092 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 -0.00063 0.00233 0.00054 0.00131 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 0.00053
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.01577 0.03757 0.00787 0.01096 0.00000
|
||
|
32 2S -0.01607 0.03824 0.00771 0.00589 0.00000
|
||
|
33 3S -0.00089 -0.00160 -0.00093 -0.00965 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00288
|
||
|
35 4PY 0.00166 -0.00339 -0.00070 -0.00094 0.00000
|
||
|
36 4PZ -0.00115 0.00276 0.00066 0.00217 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00674
|
||
|
38 5PY 0.00098 -0.00247 -0.00054 -0.00111 0.00000
|
||
|
39 5PZ -0.00064 0.00278 0.00077 0.00372 0.00000
|
||
|
40 6D 0 0.00008 0.00013 0.00005 0.00033 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
42 6D-1 0.00040 -0.00078 -0.00019 -0.00070 0.00000
|
||
|
43 6D+2 0.00031 -0.00033 -0.00005 0.00001 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00117
|
||
|
45 3 H 1S -0.01577 0.03757 0.00787 0.01096 0.00000
|
||
|
46 2S -0.01607 0.03824 0.00771 0.00589 0.00000
|
||
|
47 3S -0.00089 -0.00160 -0.00093 -0.00965 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00288
|
||
|
49 4PY -0.00166 0.00339 0.00070 0.00094 0.00000
|
||
|
50 4PZ -0.00115 0.00276 0.00066 0.00217 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00674
|
||
|
52 5PY -0.00098 0.00247 0.00054 0.00111 0.00000
|
||
|
53 5PZ -0.00064 0.00278 0.00077 0.00372 0.00000
|
||
|
54 6D 0 0.00008 0.00013 0.00005 0.00033 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
56 6D-1 -0.00040 0.00078 0.00019 0.00070 0.00000
|
||
|
57 6D+2 0.00031 -0.00033 -0.00005 0.00001 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00117
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.05856
|
||
|
7 5PZ 0.00000 0.09330
|
||
|
8 6PX 0.00000 0.00000 0.22109
|
||
|
9 6PY 0.06898 0.00000 0.00000 0.08125
|
||
|
10 6PZ 0.00000 0.13378 0.00000 0.00000 0.19189
|
||
|
11 7PX 0.00000 0.00000 0.17698 0.00000 0.00000
|
||
|
12 7PY 0.02826 0.00000 0.00000 0.03329 0.00000
|
||
|
13 7PZ 0.00000 0.08941 0.00000 0.00000 0.12838
|
||
|
14 8D 0 0.00000 0.00279 0.00000 0.00000 0.00398
|
||
|
15 8D+1 0.00000 0.00000 0.00195 0.00000 0.00000
|
||
|
16 8D-1 -0.00366 0.00000 0.00000 -0.00431 0.00000
|
||
|
17 8D+2 0.00000 0.00431 0.00000 0.00000 0.00609
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00508 0.00000 0.00000 0.00724
|
||
|
20 9D+1 0.00000 0.00000 0.00328 0.00000 0.00000
|
||
|
21 9D-1 -0.00432 0.00000 0.00000 -0.00509 0.00000
|
||
|
22 9D+2 0.00000 0.00925 0.00000 0.00000 0.01314
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00008 0.00000 0.00000 0.00015
|
||
|
25 10F+1 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
26 10F-1 -0.00017 0.00000 0.00000 -0.00020 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
30 10F-3 -0.00066 0.00000 0.00000 -0.00078 0.00000
|
||
|
31 2 H 1S 0.03564 -0.02236 0.00000 0.04198 -0.03130
|
||
|
32 2S 0.05557 -0.03438 0.00000 0.06546 -0.04844
|
||
|
33 3S 0.01913 -0.01926 0.00000 0.02253 -0.02752
|
||
|
34 4PX 0.00000 0.00000 0.00411 0.00000 0.00000
|
||
|
35 4PY -0.00281 0.00213 0.00000 -0.00331 0.00298
|
||
|
36 4PZ 0.00160 0.00136 0.00000 0.00189 0.00199
|
||
|
37 5PX 0.00000 0.00000 0.00963 0.00000 0.00000
|
||
|
38 5PY -0.00332 0.00063 0.00000 -0.00391 0.00085
|
||
|
39 5PZ 0.00215 0.00476 0.00000 0.00253 0.00683
|
||
|
40 6D 0 -0.00015 0.00057 0.00000 -0.00018 0.00081
|
||
|
41 6D+1 0.00000 0.00000 0.00062 0.00000 0.00000
|
||
|
42 6D-1 -0.00074 -0.00058 0.00000 -0.00088 -0.00084
|
||
|
43 6D+2 -0.00067 0.00042 0.00000 -0.00078 0.00060
|
||
|
44 6D-2 0.00000 0.00000 -0.00167 0.00000 0.00000
|
||
|
45 3 H 1S -0.03564 -0.02236 0.00000 -0.04198 -0.03130
|
||
|
46 2S -0.05557 -0.03438 0.00000 -0.06546 -0.04844
|
||
|
47 3S -0.01913 -0.01926 0.00000 -0.02253 -0.02752
|
||
|
48 4PX 0.00000 0.00000 0.00411 0.00000 0.00000
|
||
|
49 4PY -0.00281 -0.00213 0.00000 -0.00331 -0.00298
|
||
|
50 4PZ -0.00160 0.00136 0.00000 -0.00189 0.00199
|
||
|
51 5PX 0.00000 0.00000 0.00963 0.00000 0.00000
|
||
|
52 5PY -0.00332 -0.00063 0.00000 -0.00391 -0.00085
|
||
|
53 5PZ -0.00215 0.00476 0.00000 -0.00253 0.00683
|
||
|
54 6D 0 0.00015 0.00057 0.00000 0.00018 0.00081
|
||
|
55 6D+1 0.00000 0.00000 0.00062 0.00000 0.00000
|
||
|
56 6D-1 -0.00074 0.00058 0.00000 -0.00088 0.00084
|
||
|
57 6D+2 0.00067 0.00042 0.00000 0.00078 0.00060
|
||
|
58 6D-2 0.00000 0.00000 0.00167 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.14167
|
||
|
12 7PY 0.00000 0.01364
|
||
|
13 7PZ 0.00000 0.00000 0.08624
|
||
|
14 8D 0 0.00000 0.00000 0.00260 0.00009
|
||
|
15 8D+1 0.00156 0.00000 0.00000 0.00000 0.00002
|
||
|
16 8D-1 0.00000 -0.00177 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00385 0.00017 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00475 0.00017 0.00000
|
||
|
20 9D+1 0.00262 0.00000 0.00000 0.00000 0.00003
|
||
|
21 9D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00849 0.00033 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00016 -0.00001 0.00000
|
||
|
25 10F+1 0.00024 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00011 -0.00002 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00060 0.00000 0.00000 0.00000 0.00001
|
||
|
30 10F-3 0.00000 -0.00032 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S 0.00000 0.01720 -0.01907 -0.00098 0.00000
|
||
|
32 2S 0.00000 0.02682 -0.03030 -0.00138 0.00000
|
||
|
33 3S 0.00000 0.00923 -0.01813 -0.00062 0.00000
|
||
|
34 4PX 0.00329 0.00000 0.00000 0.00000 0.00004
|
||
|
35 4PY 0.00000 -0.00136 0.00182 0.00009 0.00000
|
||
|
36 4PZ 0.00000 0.00077 0.00142 0.00003 0.00000
|
||
|
37 5PX 0.00771 0.00000 0.00000 0.00000 0.00008
|
||
|
38 5PY 0.00000 -0.00160 0.00046 0.00004 0.00000
|
||
|
39 5PZ 0.00000 0.00104 0.00459 0.00014 0.00000
|
||
|
40 6D 0 0.00000 -0.00007 0.00054 0.00002 0.00000
|
||
|
41 6D+1 0.00050 0.00000 0.00000 0.00000 0.00001
|
||
|
42 6D-1 0.00000 -0.00036 -0.00059 -0.00001 0.00000
|
||
|
43 6D+2 0.00000 -0.00032 0.00038 0.00002 0.00000
|
||
|
44 6D-2 -0.00134 0.00000 0.00000 0.00000 -0.00001
|
||
|
45 3 H 1S 0.00000 -0.01720 -0.01907 -0.00098 0.00000
|
||
|
46 2S 0.00000 -0.02682 -0.03030 -0.00138 0.00000
|
||
|
47 3S 0.00000 -0.00923 -0.01813 -0.00062 0.00000
|
||
|
48 4PX 0.00329 0.00000 0.00000 0.00000 0.00004
|
||
|
49 4PY 0.00000 -0.00136 -0.00182 -0.00009 0.00000
|
||
|
50 4PZ 0.00000 -0.00077 0.00142 0.00003 0.00000
|
||
|
51 5PX 0.00771 0.00000 0.00000 0.00000 0.00008
|
||
|
52 5PY 0.00000 -0.00160 -0.00046 -0.00004 0.00000
|
||
|
53 5PZ 0.00000 -0.00104 0.00459 0.00014 0.00000
|
||
|
54 6D 0 0.00000 0.00007 0.00054 0.00002 0.00000
|
||
|
55 6D+1 0.00050 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6D-1 0.00000 -0.00036 0.00059 0.00001 0.00000
|
||
|
57 6D+2 0.00000 0.00032 0.00038 0.00002 0.00000
|
||
|
58 6D-2 0.00134 0.00000 0.00000 0.00000 0.00001
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00023
|
||
|
17 8D+2 0.00000 0.00034
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00029 0.00000 0.00030
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
21 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00061 0.00000 0.00058 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.00003 0.00000 -0.00001 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00006 0.00000 -0.00003 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 0.00001
|
||
|
30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 H 1S -0.00223 -0.00222 0.00000 -0.00172 0.00000
|
||
|
32 2S -0.00347 -0.00292 0.00000 -0.00244 0.00000
|
||
|
33 3S -0.00119 -0.00106 0.00000 -0.00112 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
35 4PY 0.00018 0.00021 0.00000 0.00016 0.00000
|
||
|
36 4PZ -0.00010 0.00001 0.00000 0.00005 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
38 5PY 0.00021 0.00010 0.00000 0.00006 0.00000
|
||
|
39 5PZ -0.00013 0.00020 0.00000 0.00025 0.00000
|
||
|
40 6D 0 0.00001 0.00003 0.00000 0.00003 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
42 6D-1 0.00005 -0.00001 0.00000 -0.00003 0.00000
|
||
|
43 6D+2 0.00004 0.00003 0.00000 0.00003 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
45 3 H 1S 0.00223 -0.00222 0.00000 -0.00172 0.00000
|
||
|
46 2S 0.00347 -0.00292 0.00000 -0.00244 0.00000
|
||
|
47 3S 0.00119 -0.00106 0.00000 -0.00112 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
49 4PY 0.00018 -0.00021 0.00000 -0.00016 0.00000
|
||
|
50 4PZ 0.00010 0.00001 0.00000 0.00005 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
52 5PY 0.00021 -0.00010 0.00000 -0.00006 0.00000
|
||
|
53 5PZ 0.00013 0.00020 0.00000 0.00025 0.00000
|
||
|
54 6D 0 -0.00001 0.00003 0.00000 0.00003 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6D-1 0.00005 0.00001 0.00000 0.00003 0.00000
|
||
|
57 6D+2 -0.00004 0.00003 0.00000 0.00003 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00032
|
||
|
22 9D+2 0.00000 0.00116
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.00004 0.00000 0.00001
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.00008 0.00000 0.00002 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 -0.00263 -0.00376 0.00000 0.00030 0.00000
|
||
|
32 2S -0.00410 -0.00515 0.00000 0.00033 0.00000
|
||
|
33 3S -0.00141 -0.00213 0.00000 0.00003 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
35 4PY 0.00021 0.00035 0.00000 -0.00003 0.00000
|
||
|
36 4PZ -0.00012 0.00006 0.00000 0.00002 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
38 5PY 0.00024 0.00015 0.00000 -0.00002 0.00000
|
||
|
39 5PZ -0.00016 0.00045 0.00000 0.00001 0.00000
|
||
|
40 6D 0 0.00001 0.00006 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00005 -0.00004 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00005 0.00006 0.00000 0.00000 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00263 -0.00376 0.00000 0.00030 0.00000
|
||
|
46 2S 0.00410 -0.00515 0.00000 0.00033 0.00000
|
||
|
47 3S 0.00141 -0.00213 0.00000 0.00003 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
49 4PY 0.00021 -0.00035 0.00000 0.00003 0.00000
|
||
|
50 4PZ 0.00012 0.00006 0.00000 0.00002 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
52 5PY 0.00024 -0.00015 0.00000 0.00002 0.00000
|
||
|
53 5PZ 0.00016 0.00045 0.00000 0.00001 0.00000
|
||
|
54 6D 0 -0.00001 0.00006 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00005 0.00004 0.00000 0.00000 0.00000
|
||
|
57 6D+2 -0.00005 0.00006 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 0.00002
|
||
|
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 0.00001
|
||
|
31 2 H 1S -0.00011 0.00049 0.00000 0.00000 -0.00040
|
||
|
32 2S -0.00016 0.00055 0.00000 0.00000 -0.00062
|
||
|
33 3S -0.00006 0.00007 0.00000 0.00000 -0.00022
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
35 4PY 0.00001 -0.00004 0.00000 0.00000 0.00003
|
||
|
36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00002
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
38 5PY 0.00001 -0.00003 0.00000 0.00000 0.00004
|
||
|
39 5PZ -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
45 3 H 1S 0.00011 0.00049 0.00000 0.00000 0.00040
|
||
|
46 2S 0.00016 0.00055 0.00000 0.00000 0.00062
|
||
|
47 3S 0.00006 0.00007 0.00000 0.00000 0.00022
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
49 4PY 0.00001 0.00004 0.00000 0.00000 0.00003
|
||
|
50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00002
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
52 5PY 0.00001 0.00003 0.00000 0.00000 0.00004
|
||
|
53 5PZ 0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 H 1S 0.03700
|
||
|
32 2S 0.05324 0.07797
|
||
|
33 3S 0.01766 0.02682 0.01042
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00008
|
||
|
35 4PY -0.00313 -0.00447 -0.00149 0.00000 0.00027
|
||
|
36 4PZ 0.00111 0.00154 0.00031 0.00000 -0.00009
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
38 5PY -0.00275 -0.00403 -0.00129 0.00000 0.00023
|
||
|
39 5PZ 0.00033 0.00047 -0.00026 0.00000 -0.00001
|
||
|
40 6D 0 -0.00025 -0.00038 -0.00017 0.00000 0.00002
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
42 6D-1 -0.00042 -0.00062 -0.00014 0.00000 0.00003
|
||
|
43 6D+2 -0.00061 -0.00091 -0.00032 0.00000 0.00005
|
||
|
44 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
45 3 H 1S -0.00638 -0.01441 -0.00563 0.00000 0.00030
|
||
|
46 2S -0.01441 -0.02752 -0.00948 0.00000 0.00087
|
||
|
47 3S -0.00563 -0.00948 -0.00207 0.00000 0.00035
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
49 4PY -0.00030 -0.00087 -0.00035 0.00000 0.00000
|
||
|
50 4PZ -0.00084 -0.00151 -0.00074 0.00000 0.00007
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
52 5PY -0.00129 -0.00227 -0.00087 0.00000 0.00009
|
||
|
53 5PZ -0.00229 -0.00362 -0.00166 0.00000 0.00020
|
||
|
54 6D 0 -0.00007 -0.00009 -0.00007 0.00000 0.00001
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
56 6D-1 -0.00048 -0.00079 -0.00035 0.00000 0.00004
|
||
|
57 6D+2 0.00020 0.00036 0.00012 0.00000 -0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00009
|
||
|
37 5PX 0.00000 0.00042
|
||
|
38 5PY -0.00011 0.00000 0.00023
|
||
|
39 5PZ 0.00014 0.00000 -0.00010 0.00032
|
||
|
40 6D 0 0.00000 0.00000 0.00001 0.00002 0.00000
|
||
|
41 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00003 0.00000 0.00004 -0.00006 0.00000
|
||
|
43 6D+2 -0.00002 0.00000 0.00005 0.00000 0.00000
|
||
|
44 6D-2 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.00084 0.00000 0.00129 -0.00229 -0.00007
|
||
|
46 2S -0.00151 0.00000 0.00227 -0.00362 -0.00009
|
||
|
47 3S -0.00074 0.00000 0.00087 -0.00166 -0.00007
|
||
|
48 4PX 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00007 0.00000 0.00009 -0.00020 -0.00001
|
||
|
50 4PZ 0.00000 0.00000 0.00007 0.00002 0.00001
|
||
|
51 5PX 0.00000 0.00042 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00007 0.00000 0.00015 -0.00014 0.00000
|
||
|
53 5PZ 0.00002 0.00000 0.00014 0.00017 0.00003
|
||
|
54 6D 0 0.00001 0.00000 0.00000 0.00003 0.00000
|
||
|
55 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00001 0.00000 0.00004 0.00000 0.00001
|
||
|
57 6D+2 0.00002 0.00000 -0.00003 0.00004 0.00000
|
||
|
58 6D-2 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00000
|
||
|
42 6D-1 0.00000 0.00001
|
||
|
43 6D+2 0.00000 0.00001 0.00001
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
45 3 H 1S 0.00000 0.00048 0.00020 0.00000 0.03700
|
||
|
46 2S 0.00000 0.00079 0.00036 0.00000 0.05324
|
||
|
47 3S 0.00000 0.00035 0.00012 0.00000 0.01766
|
||
|
48 4PX 0.00001 0.00000 0.00000 -0.00003 0.00000
|
||
|
49 4PY 0.00000 0.00004 0.00001 0.00000 0.00313
|
||
|
50 4PZ 0.00000 0.00001 0.00002 0.00000 0.00111
|
||
|
51 5PX 0.00003 0.00000 0.00000 -0.00007 0.00000
|
||
|
52 5PY 0.00000 0.00004 0.00003 0.00000 0.00275
|
||
|
53 5PZ 0.00000 0.00000 0.00004 0.00000 0.00033
|
||
|
54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00025
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00000 0.00001 0.00000 0.00042
|
||
|
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00061
|
||
|
58 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.07797
|
||
|
47 3S 0.02682 0.01042
|
||
|
48 4PX 0.00000 0.00000 0.00008
|
||
|
49 4PY 0.00447 0.00149 0.00000 0.00027
|
||
|
50 4PZ 0.00154 0.00031 0.00000 0.00009 0.00009
|
||
|
51 5PX 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
52 5PY 0.00403 0.00129 0.00000 0.00023 0.00011
|
||
|
53 5PZ 0.00047 -0.00026 0.00000 0.00001 0.00014
|
||
|
54 6D 0 -0.00038 -0.00017 0.00000 -0.00002 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
56 6D-1 0.00062 0.00014 0.00000 0.00003 0.00003
|
||
|
57 6D+2 -0.00091 -0.00032 0.00000 -0.00005 -0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00042
|
||
|
52 5PY 0.00000 0.00023
|
||
|
53 5PZ 0.00000 0.00010 0.00032
|
||
|
54 6D 0 0.00000 -0.00001 0.00002 0.00000
|
||
|
55 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00004 0.00006 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
58 6D-2 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58
|
||
|
56 6D-1 0.00001
|
||
|
57 6D+2 -0.00001 0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98848
|
||
|
2 2S -0.08376 0.18496
|
||
|
3 3S 0.02364 0.04052 0.01073
|
||
|
4 4S -0.03361 0.09020 0.02008 0.04404
|
||
|
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 0.01173 -0.03006 -0.00667 -0.01467 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 0.01571 -0.03992 -0.00885 -0.01948 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 0.00719 -0.01893 -0.00421 -0.00924 0.00000
|
||
|
14 8D 0 0.00068 -0.00222 -0.00050 -0.00109 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 0.00207 -0.00635 -0.00143 -0.00310 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00175 -0.00376 -0.00082 -0.00183 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 0.00416 -0.00948 -0.00208 -0.00462 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00035 0.00133 0.00030 0.00065 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 -0.00054 0.00206 0.00047 0.00101 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 -0.01966 0.04896 0.01084 0.02389 0.00000
|
||
|
32 2S -0.02282 0.05797 0.01285 0.02830 0.00000
|
||
|
33 3S -0.00557 0.01208 0.00264 0.00589 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00204 -0.00449 -0.00098 -0.00219 0.00000
|
||
|
36 4PZ -0.00072 0.00149 0.00032 0.00073 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00103 -0.00263 -0.00058 -0.00128 0.00000
|
||
|
39 5PZ 0.00061 -0.00087 -0.00018 -0.00042 0.00000
|
||
|
40 6D 0 0.00022 -0.00028 -0.00006 -0.00014 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00023 -0.00028 -0.00006 -0.00014 0.00000
|
||
|
43 6D+2 0.00040 -0.00058 -0.00012 -0.00028 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.01966 0.04896 0.01084 0.02389 0.00000
|
||
|
46 2S -0.02282 0.05797 0.01285 0.02830 0.00000
|
||
|
47 3S -0.00557 0.01208 0.00264 0.00589 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00204 0.00449 0.00098 0.00219 0.00000
|
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||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00006
|
||
|
37 5PX 0.00000 0.00000
|
||
|
38 5PY -0.00011 0.00000 0.00023
|
||
|
39 5PZ 0.00005 0.00000 -0.00011 0.00008
|
||
|
40 6D 0 -0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00002 0.00000 0.00005 -0.00003 0.00000
|
||
|
43 6D+2 -0.00002 0.00000 0.00005 -0.00002 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S -0.00058 0.00000 0.00132 -0.00154 0.00002
|
||
|
46 2S -0.00106 0.00000 0.00232 -0.00231 0.00005
|
||
|
47 3S -0.00043 0.00000 0.00091 -0.00076 0.00003
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY -0.00004 0.00000 0.00010 -0.00012 0.00000
|
||
|
50 4PZ -0.00003 0.00000 0.00007 -0.00007 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00007 0.00000 0.00015 -0.00013 0.00000
|
||
|
53 5PZ -0.00007 0.00000 0.00013 -0.00007 0.00001
|
||
|
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 -0.00002 0.00000 0.00004 -0.00003 0.00000
|
||
|
57 6D+2 0.00001 0.00000 -0.00003 0.00003 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 0.00001
|
||
|
43 6D+2 0.00000 0.00001 0.00001
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 0.00038 0.00025 0.00000 0.03466
|
||
|
46 2S 0.00000 0.00062 0.00045 0.00000 0.04918
|
||
|
47 3S 0.00000 0.00022 0.00018 0.00000 0.01484
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 0.00003 0.00002 0.00000 0.00290
|
||
|
50 4PZ 0.00000 0.00002 0.00001 0.00000 0.00137
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00004 0.00003 0.00000 0.00272
|
||
|
53 5PZ 0.00000 0.00003 0.00003 0.00000 0.00108
|
||
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00017
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00001 0.00001 0.00000 0.00053
|
||
|
57 6D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00056
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.07092
|
||
|
47 3S 0.02194 0.00704
|
||
|
48 4PX 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00408 0.00121 0.00000 0.00024
|
||
|
50 4PZ 0.00199 0.00062 0.00000 0.00011 0.00006
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00397 0.00126 0.00000 0.00022 0.00011
|
||
|
53 5PZ 0.00177 0.00065 0.00000 0.00008 0.00005
|
||
|
54 6D 0 -0.00023 -0.00007 0.00000 -0.00001 -0.00001
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00079 0.00026 0.00000 0.00004 0.00002
|
||
|
57 6D+2 -0.00081 -0.00026 0.00000 -0.00005 -0.00002
|
||
|
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 0.00023
|
||
|
53 5PZ 0.00000 0.00011 0.00008
|
||
|
54 6D 0 0.00000 -0.00001 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 0.00005 0.00003 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00005 -0.00002 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58
|
||
|
56 6D-1 0.00001
|
||
|
57 6D+2 -0.00001 0.00001
|
||
|
58 6D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.98343
|
||
|
2 2S -0.01927 0.42521
|
||
|
3 3S 0.02189 0.07304 0.02523
|
||
|
4 4S -0.01309 0.20302 0.03029 0.15938
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10835
|
||
|
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 0.09465
|
||
|
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 0.02749
|
||
|
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 -0.00036 0.02084 0.00198 0.00921 0.00000
|
||
|
32 2S -0.00304 0.04778 0.00627 0.01989 0.00000
|
||
|
33 3S -0.00053 0.00579 0.00055 -0.00293 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
35 4PY -0.00008 0.00162 0.00028 0.00029 0.00000
|
||
|
36 4PZ -0.00002 0.00037 0.00007 0.00012 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00120
|
||
|
38 5PY -0.00030 0.00258 0.00052 0.00075 0.00000
|
||
|
39 5PZ 0.00000 0.00041 0.00012 0.00044 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 0.00003
|
||
|
42 6D-1 -0.00004 0.00010 0.00004 0.00002 0.00000
|
||
|
43 6D+2 -0.00005 0.00010 0.00004 0.00001 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00020
|
||
|
45 3 H 1S -0.00036 0.02084 0.00198 0.00921 0.00000
|
||
|
46 2S -0.00304 0.04778 0.00627 0.01989 0.00000
|
||
|
47 3S -0.00053 0.00579 0.00055 -0.00293 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
49 4PY -0.00008 0.00162 0.00028 0.00029 0.00000
|
||
|
50 4PZ -0.00002 0.00037 0.00007 0.00012 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00120
|
||
|
52 5PY -0.00030 0.00258 0.00052 0.00075 0.00000
|
||
|
53 5PZ 0.00000 0.00041 0.00012 0.00044 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 0.00003
|
||
|
56 6D-1 -0.00004 0.00010 0.00004 0.00002 0.00000
|
||
|
57 6D+2 -0.00005 0.00010 0.00004 0.00001 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00020
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.11712
|
||
|
7 5PZ 0.00000 0.09818
|
||
|
8 6PX 0.00000 0.00000 0.22109
|
||
|
9 6PY 0.08437 0.00000 0.00000 0.16250
|
||
|
10 6PZ 0.00000 0.08579 0.00000 0.00000 0.20051
|
||
|
11 7PX 0.00000 0.00000 0.11937 0.00000 0.00000
|
||
|
12 7PY 0.01254 0.00000 0.00000 0.04491 0.00000
|
||
|
13 7PZ 0.00000 0.02052 0.00000 0.00000 0.08935
|
||
|
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 0.00945 0.00171 0.00000 0.03318 0.00705
|
||
|
32 2S 0.02195 0.00369 0.00000 0.06684 0.01326
|
||
|
33 3S 0.00290 0.00069 0.00000 0.01167 0.00333
|
||
|
34 4PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
35 4PY 0.00117 0.00032 0.00000 0.00129 0.00062
|
||
|
36 4PZ 0.00036 0.00001 0.00000 0.00059 0.00018
|
||
|
37 5PX 0.00000 0.00000 0.00431 0.00000 0.00000
|
||
|
38 5PY 0.00130 0.00017 0.00000 0.00126 0.00037
|
||
|
39 5PZ 0.00069 0.00054 0.00000 0.00132 0.00237
|
||
|
40 6D 0 0.00001 0.00009 0.00000 -0.00002 0.00013
|
||
|
41 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
42 6D-1 0.00034 0.00002 0.00000 0.00017 0.00012
|
||
|
43 6D+2 0.00024 0.00008 0.00000 0.00000 0.00007
|
||
|
44 6D-2 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
45 3 H 1S 0.00945 0.00171 0.00000 0.03318 0.00705
|
||
|
46 2S 0.02195 0.00369 0.00000 0.06684 0.01326
|
||
|
47 3S 0.00290 0.00069 0.00000 0.01167 0.00333
|
||
|
48 4PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
49 4PY 0.00117 0.00032 0.00000 0.00129 0.00062
|
||
|
50 4PZ 0.00036 0.00001 0.00000 0.00059 0.00018
|
||
|
51 5PX 0.00000 0.00000 0.00431 0.00000 0.00000
|
||
|
52 5PY 0.00130 0.00017 0.00000 0.00126 0.00037
|
||
|
53 5PZ 0.00069 0.00054 0.00000 0.00132 0.00237
|
||
|
54 6D 0 0.00001 0.00009 0.00000 -0.00002 0.00013
|
||
|
55 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
56 6D-1 0.00034 0.00002 0.00000 0.00017 0.00012
|
||
|
57 6D+2 0.00024 0.00008 0.00000 0.00000 0.00007
|
||
|
58 6D-2 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.14167
|
||
|
12 7PY 0.00000 0.02728
|
||
|
13 7PZ 0.00000 0.00000 0.08817
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00012
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
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 0.00011 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
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 0.01070 0.00319 0.00011 0.00000
|
||
|
32 2S 0.00000 0.02964 0.00853 0.00008 0.00000
|
||
|
33 3S 0.00000 0.00875 0.00391 0.00000 0.00000
|
||
|
34 4PX 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00000 -0.00008 0.00010 0.00001 0.00000
|
||
|
36 4PZ 0.00000 0.00007 0.00015 0.00000 0.00000
|
||
|
37 5PX 0.00351 0.00000 0.00000 0.00000 -0.00001
|
||
|
38 5PY 0.00000 -0.00051 0.00009 0.00000 0.00000
|
||
|
39 5PZ 0.00000 0.00026 0.00188 -0.00002 0.00000
|
||
|
40 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
41 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 0.00000 -0.00001 0.00003 0.00000 0.00000
|
||
|
43 6D+2 0.00000 -0.00003 0.00001 0.00000 0.00000
|
||
|
44 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00000 0.01070 0.00319 0.00011 0.00000
|
||
|
46 2S 0.00000 0.02964 0.00853 0.00008 0.00000
|
||
|
47 3S 0.00000 0.00875 0.00391 0.00000 0.00000
|
||
|
48 4PX 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 -0.00008 0.00010 0.00001 0.00000
|
||
|
50 4PZ 0.00000 0.00007 0.00015 0.00000 0.00000
|
||
|
51 5PX 0.00351 0.00000 0.00000 0.00000 -0.00001
|
||
|
52 5PY 0.00000 -0.00051 0.00009 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00026 0.00188 -0.00002 0.00000
|
||
|
54 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
55 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 0.00000 -0.00001 0.00003 0.00000 0.00000
|
||
|
57 6D+2 0.00000 -0.00003 0.00001 0.00000 0.00000
|
||
|
58 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00046
|
||
|
17 8D+2 0.00000 0.00056
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00038
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
21 9D-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00050 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 0.00069 0.00071 0.00000 0.00035 0.00000
|
||
|
32 2S 0.00065 0.00054 0.00000 0.00039 0.00000
|
||
|
33 3S 0.00003 0.00002 0.00000 0.00004 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
35 4PY 0.00008 0.00007 0.00000 -0.00002 0.00000
|
||
|
36 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
38 5PY 0.00004 0.00000 0.00000 -0.00002 0.00000
|
||
|
39 5PZ -0.00004 -0.00002 0.00000 -0.00009 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 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 3 H 1S 0.00069 0.00071 0.00000 0.00035 0.00000
|
||
|
46 2S 0.00065 0.00054 0.00000 0.00039 0.00000
|
||
|
47 3S 0.00003 0.00002 0.00000 0.00004 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
49 4PY 0.00008 0.00007 0.00000 -0.00002 0.00000
|
||
|
50 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
52 5PY 0.00004 0.00000 0.00000 -0.00002 0.00000
|
||
|
53 5PZ -0.00004 -0.00002 0.00000 -0.00009 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 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00064
|
||
|
22 9D+2 0.00000 0.00164
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00002
|
||
|
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 0.00155 0.00217 0.00000 0.00011 0.00000
|
||
|
32 2S 0.00205 0.00239 0.00000 0.00004 0.00000
|
||
|
33 3S 0.00019 0.00021 0.00000 0.00000 0.00000
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 4PY 0.00005 -0.00002 0.00000 0.00001 0.00000
|
||
|
36 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 5PY 0.00003 -0.00006 0.00000 0.00000 0.00000
|
||
|
39 5PZ -0.00014 -0.00007 0.00000 0.00000 0.00000
|
||
|
40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6D-1 -0.00001 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 0.00155 0.00217 0.00000 0.00011 0.00000
|
||
|
46 2S 0.00205 0.00239 0.00000 0.00004 0.00000
|
||
|
47 3S 0.00019 0.00021 0.00000 0.00000 0.00000
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00005 -0.00002 0.00000 0.00001 0.00000
|
||
|
50 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00003 -0.00006 0.00000 0.00000 0.00000
|
||
|
53 5PZ -0.00014 -0.00007 0.00000 0.00000 0.00000
|
||
|
54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6D-1 -0.00001 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
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00005
|
||
|
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 0.00001
|
||
|
31 2 H 1S 0.00001 0.00024 0.00000 0.00000 0.00018
|
||
|
32 2S 0.00000 0.00008 0.00000 0.00000 0.00008
|
||
|
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 0.00002 0.00000 0.00000 0.00000
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
37 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
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 0.00024 0.00000 0.00000 0.00018
|
||
|
46 2S 0.00000 0.00008 0.00000 0.00000 0.00008
|
||
|
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 0.00002 0.00000 0.00000 0.00000
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
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 0.07166
|
||
|
32 2S 0.07234 0.14889
|
||
|
33 3S 0.01214 0.03847 0.01746
|
||
|
34 4PX 0.00000 0.00000 0.00000 0.00008
|
||
|
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00051
|
||
|
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
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 0.00000 -0.00061 -0.00138 0.00000 0.00000
|
||
|
46 2S -0.00061 -0.00622 -0.00624 0.00000 -0.00006
|
||
|
47 3S -0.00138 -0.00624 -0.00365 0.00000 -0.00005
|
||
|
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 4PY 0.00000 -0.00006 -0.00005 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 -0.00011 -0.00080 -0.00041 0.00000 -0.00001
|
||
|
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 -0.00003 -0.00001 0.00000 0.00000
|
||
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PZ 0.00014
|
||
|
37 5PX 0.00000 0.00042
|
||
|
38 5PY 0.00000 0.00000 0.00045
|
||
|
39 5PZ 0.00012 0.00000 0.00000 0.00041
|
||
|
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 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
46 2S 0.00000 0.00000 -0.00080 0.00000 0.00000
|
||
|
47 3S 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
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 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00001 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
|
||
|
41 42 43 44 45
|
||
|
41 6D+1 0.00000
|
||
|
42 6D-1 0.00000 0.00002
|
||
|
43 6D+2 0.00000 0.00000 0.00002
|
||
|
44 6D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07166
|
||
|
46 2S 0.00000 0.00000 -0.00003 0.00000 0.07234
|
||
|
47 3S 0.00000 0.00000 -0.00001 0.00000 0.01214
|
||
|
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 0.00000 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
|
||
|
46 47 48 49 50
|
||
|
46 2S 0.14889
|
||
|
47 3S 0.03847 0.01746
|
||
|
48 4PX 0.00000 0.00000 0.00008
|
||
|
49 4PY 0.00000 0.00000 0.00000 0.00051
|
||
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
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 0.00042
|
||
|
52 5PY 0.00000 0.00045
|
||
|
53 5PZ 0.00000 0.00000 0.00041
|
||
|
54 6D 0 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
|
||
|
56 57 58
|
||
|
56 6D-1 0.00002
|
||
|
57 6D+2 0.00000 0.00002
|
||
|
58 6D-2 0.00000 0.00000 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96409 0.98233 0.98176 0.00057
|
||
|
2 2S 0.84121 0.45950 0.38171 0.07778
|
||
|
3 3S 0.17018 0.09272 0.07746 0.01525
|
||
|
4 4S 0.43520 0.25412 0.18109 0.07303
|
||
|
5 5PX 0.23368 0.23368 0.00000 0.23368
|
||
|
6 5PY 0.29086 0.14543 0.14543 0.00000
|
||
|
7 5PZ 0.21912 0.20660 0.01252 0.19407
|
||
|
8 6PX 0.44606 0.44606 0.00000 0.44606
|
||
|
9 6PY 0.52439 0.26220 0.26220 0.00000
|
||
|
10 6PZ 0.43064 0.40502 0.02562 0.37941
|
||
|
11 7PX 0.29665 0.29665 0.00000 0.29665
|
||
|
12 7PY 0.18232 0.09116 0.09116 0.00000
|
||
|
13 7PZ 0.23389 0.22374 0.01015 0.21358
|
||
|
14 8D 0 0.00057 0.00038 0.00019 0.00019
|
||
|
15 8D+1 0.00001 0.00001 0.00000 0.00001
|
||
|
16 8D-1 0.00366 0.00183 0.00183 0.00000
|
||
|
17 8D+2 0.00371 0.00218 0.00153 0.00065
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00176 0.00117 0.00059 0.00059
|
||
|
20 9D+1 -0.00002 -0.00002 0.00000 -0.00002
|
||
|
21 9D-1 0.00826 0.00413 0.00413 0.00000
|
||
|
22 9D+2 0.01137 0.00720 0.00417 0.00303
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00031 0.00014 0.00017 -0.00003
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00003 0.00002 0.00002 0.00000
|
||
|
27 10F+2 0.00073 0.00034 0.00039 -0.00005
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00002 -0.00002 0.00000 -0.00002
|
||
|
30 10F-3 0.00055 0.00028 0.00028 0.00000
|
||
|
31 2 H 1S 0.25710 0.13204 0.12506 0.00698
|
||
|
32 2S 0.46686 0.23769 0.22917 0.00852
|
||
|
33 3S 0.09094 0.04444 0.04650 -0.00206
|
||
|
34 4PX 0.00149 0.00149 0.00000 0.00149
|
||
|
35 4PY 0.00640 0.00330 0.00310 0.00020
|
||
|
36 4PZ 0.00211 0.00138 0.00072 0.00066
|
||
|
37 5PX 0.00952 0.00952 0.00000 0.00952
|
||
|
38 5PY 0.00551 0.00276 0.00276 0.00000
|
||
|
39 5PZ 0.00816 0.00715 0.00101 0.00614
|
||
|
40 6D 0 0.00022 0.00020 0.00002 0.00018
|
||
|
41 6D+1 0.00011 0.00011 0.00000 0.00011
|
||
|
42 6D-1 0.00081 0.00054 0.00027 0.00027
|
||
|
43 6D+2 0.00045 0.00025 0.00019 0.00006
|
||
|
44 6D-2 0.00070 0.00070 0.00000 0.00070
|
||
|
45 3 H 1S 0.25710 0.13204 0.12506 0.00698
|
||
|
46 2S 0.46686 0.23769 0.22917 0.00852
|
||
|
47 3S 0.09094 0.04444 0.04650 -0.00206
|
||
|
48 4PX 0.00149 0.00149 0.00000 0.00149
|
||
|
49 4PY 0.00640 0.00330 0.00310 0.00020
|
||
|
50 4PZ 0.00211 0.00138 0.00072 0.00066
|
||
|
51 5PX 0.00952 0.00952 0.00000 0.00952
|
||
|
52 5PY 0.00551 0.00276 0.00276 0.00000
|
||
|
53 5PZ 0.00816 0.00715 0.00101 0.00614
|
||
|
54 6D 0 0.00022 0.00020 0.00002 0.00018
|
||
|
55 6D+1 0.00011 0.00011 0.00000 0.00011
|
||
|
56 6D-1 0.00081 0.00054 0.00027 0.00027
|
||
|
57 6D+2 0.00045 0.00025 0.00019 0.00006
|
||
|
58 6D-2 0.00070 0.00070 0.00000 0.00070
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 5.513666 0.392774 0.392774
|
||
|
2 H 0.392774 0.486965 -0.029346
|
||
|
3 H 0.392774 -0.029346 0.486965
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 1.939345 -0.002451 -0.002451
|
||
|
2 H -0.002451 0.029459 0.005771
|
||
|
3 H -0.002451 0.005771 0.029459
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.299214 1.934443
|
||
|
2 H 0.149607 0.032779
|
||
|
3 H 0.149607 0.032779
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 24.1458
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.5738 Tot= 0.5738
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -8.1634 YY= -5.8640 ZZ= -7.6558
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.9357 YY= 1.3637 ZZ= -0.4281
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8985 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.3193 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.9450 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -9.7326 YYYY= -13.2078 ZZZZ= -10.2228 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.4179 XXZZ= -3.3419 YYZZ= -4.0940
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 6.140519694204D+00 E-N=-1.027659313875D+02 KE= 3.888380732146D+01
|
||
|
Symmetry A1 KE= 3.577992683087D+01
|
||
|
Symmetry A2 KE=-6.623761233820D-22
|
||
|
Symmetry B1 KE= 1.146242074614D+00
|
||
|
Symmetry B2 KE= 1.957638415981D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -11.266198 16.029488
|
||
|
2 (A1)--O -0.940591 1.245506
|
||
|
3 (B2)--O -0.624207 0.978819
|
||
|
4 (A1)--O -0.447404 1.229939
|
||
|
5 (B1)--O -0.401928 1.146242
|
||
|
6 (A1)--V 0.157036 0.453273
|
||
|
7 (B2)--V 0.209034 0.411361
|
||
|
8 (A1)--V 0.385526 0.689727
|
||
|
9 (B2)--V 0.411878 0.574878
|
||
|
10 (B1)--V 0.435145 0.953081
|
||
|
11 (A1)--V 0.448052 0.989617
|
||
|
12 (A1)--V 0.605075 1.487407
|
||
|
13 (B2)--V 0.669208 1.507257
|
||
|
14 (A2)--V 0.709850 0.997628
|
||
|
15 (A1)--V 0.787462 1.072274
|
||
|
16 (B1)--V 0.794764 1.075436
|
||
|
17 (B2)--V 0.977927 1.216190
|
||
|
18 (A1)--V 1.063989 1.323730
|
||
|
19 (B1)--V 1.143899 1.362677
|
||
|
20 (B2)--V 1.232916 1.511872
|
||
|
21 (A2)--V 1.318036 1.478070
|
||
|
22 (A1)--V 1.399461 1.728520
|
||
|
23 (B2)--V 1.506204 2.183443
|
||
|
24 (A1)--V 1.813844 3.299214
|
||
|
25 (B1)--V 2.328059 5.068033
|
||
|
26 (A1)--V 2.346667 4.322278
|
||
|
27 (B2)--V 2.372602 3.427578
|
||
|
28 (A1)--V 2.446781 4.283533
|
||
|
29 (B2)--V 2.811802 4.292681
|
||
|
30 (A2)--V 2.876259 3.569552
|
||
|
31 (B1)--V 2.877640 3.325916
|
||
|
32 (A1)--V 2.899520 3.365633
|
||
|
33 (B2)--V 3.064796 3.900688
|
||
|
34 (B1)--V 3.087727 3.828658
|
||
|
35 (A1)--V 3.139630 4.051479
|
||
|
36 (A2)--V 3.208995 3.880161
|
||
|
37 (A1)--V 3.231885 4.339669
|
||
|
38 (B1)--V 3.280352 4.201475
|
||
|
39 (B2)--V 3.353678 4.272520
|
||
|
40 (A1)--V 3.565270 4.311383
|
||
|
41 (B2)--V 3.628065 4.689315
|
||
|
42 (A2)--V 3.796528 4.265246
|
||
|
43 (B1)--V 3.896121 4.304237
|
||
|
44 (A1)--V 3.959261 4.398209
|
||
|
45 (B2)--V 3.981087 4.409116
|
||
|
46 (B2)--V 4.147336 4.578971
|
||
|
47 (A2)--V 4.198810 4.662248
|
||
|
48 (A1)--V 4.217057 4.907231
|
||
|
49 (B1)--V 4.268240 4.689740
|
||
|
50 (A1)--V 4.836219 5.681943
|
||
|
51 (B2)--V 5.104987 6.216554
|
||
|
52 (A2)--V 5.184801 5.839511
|
||
|
53 (B1)--V 5.259380 5.775155
|
||
|
54 (A1)--V 5.405475 7.965560
|
||
|
55 (A1)--V 5.516925 6.599516
|
||
|
56 (B2)--V 5.833422 6.864276
|
||
|
57 (B2)--V 6.017378 6.795674
|
||
|
58 (A1)--V 11.371039 26.028649
|
||
|
Total kinetic energy from orbitals= 4.125998803032D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.39981 224.72879 80.18882 74.96146
|
||
|
2 H(1) 0.01257 28.09521 10.02507 9.37155
|
||
|
3 H(1) 0.01257 28.09521 10.02507 9.37155
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.692332 -1.080503 0.388172
|
||
|
2 Atom -0.052049 0.094014 -0.041965
|
||
|
3 Atom -0.052049 0.094014 -0.041965
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.079664
|
||
|
3 Atom 0.000000 0.000000 0.079664
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.0805 -144.993 -51.737 -48.365 0.0000 1.0000 0.0000
|
||
|
1 C(13) Bbb 0.3882 52.089 18.587 17.375 0.0000 0.0000 1.0000
|
||
|
Bcc 0.6923 92.904 33.151 30.990 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0787 -41.995 -14.985 -14.008 0.0000 0.4188 0.9081
|
||
|
2 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 -0.4188
|
||
|
|
||
|
Baa -0.0787 -41.995 -14.985 -14.008 0.0000 -0.4188 0.9081
|
||
|
3 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 0.4188
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Tue Mar 26 17:10:29 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(3)\LOOS\26-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H,1
|
||
|
,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-38
|
||
|
.9320398\MP2=-39.0552908\MP3=-39.0718542\PUHF=-38.9320398\PMP2-0=-39.0
|
||
|
552908\MP4SDQ=-39.0738148\CCSD=-39.0743206\CCSD(T)=-39.0777905\RMSD=4.
|
||
|
775e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION.
|
||
|
-- RUSSELL T. PACK, APRIL 1978
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 38.8 seconds.
|
||
|
File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Mar 26 17:10:29 2019.
|