3871 lines
251 KiB
Plaintext
3871 lines
251 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCN.inp
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Output=HCN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192745.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192746.
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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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27-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 Wed Mar 27 03:28:56 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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N 1 AB
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X 1 1. 2 90.
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H 1 AH 3 90. 2 180. 0
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Variables:
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AB 1.15174
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AH 1.06659
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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 14 1
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AtmWgt= 12.0000000 14.0030740 1.0078250
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NucSpn= 0 2 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000 0.0000000
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NMagM= 0.0000000 0.4037610 2.7928460
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AtZNuc= 6.0000000 7.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 03:28:56 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 7 0 0.000000 0.000000 1.151742
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3 1 0 0.000000 0.000000 -1.066588
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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 N 1.151742 0.000000
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3 H 1.066588 2.218330 0.000000
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Stoichiometry CHN
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Framework group C*V[C*(HCN)]
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Deg. of freedom 2
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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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 -0.499686
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2 7 0 0.000000 0.000000 0.652056
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3 1 0 0.000000 0.000000 -1.566274
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070
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Leave Link 202 at Wed Mar 27 03:28:56 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 60 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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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0.7610000000D+00 0.1000000000D+01
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Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.232206897508
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.232206897508
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.232206897508
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.232206897508
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.232206897508
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.232206897508
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.232206897508
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.232206897508
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.232206897508
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.232206897508
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0.1093000000D+01 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -2.959828953603
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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 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -2.959828953603
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.959828953603
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -2.959828953603
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -2.959828953603
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -2.959828953603
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0.1057000000D+01 0.1000000000D+01
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There are 40 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 19 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 33 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 17 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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74 basis functions, 121 primitive gaussians, 85 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.9439169600 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= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 03:28:57 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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NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 33 7 17 17
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NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 33 7 17 17
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Leave Link 302 at Wed Mar 27 03:28:57 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 Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -92.9663753117495
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI)
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(PI) (SG) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
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(PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
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(PI) (SG) (PI) (PI) (SG) (SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Wed Mar 27 03:28:57 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5872009.
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IVT= 41441 IEndB= 41441 NGot= 33554432 MDV= 31505852
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LenX= 31505852 LenY= 31498186
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 2775 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= -92.8310641320405
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DIIS: error= 4.98D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -92.8310641320405 IErMin= 1 ErrMin= 4.98D-02
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ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
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IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.586 Goal= None Shift= 0.000
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GapD= 0.586 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.16D-03 MaxDP=3.91D-02 OVMax= 1.12D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -92.8928758801733 Delta-E= -0.061811748133 Rises=F Damp=F
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DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -92.8928758801733 IErMin= 2 ErrMin= 1.86D-02
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ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.74D-01
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IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
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Coeff-Com: 0.160D+00 0.840D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.130D+00 0.870D+00
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Gap= 0.664 Goal= None Shift= 0.000
|
|
RMSDP=1.56D-03 MaxDP=2.53D-02 DE=-6.18D-02 OVMax= 6.06D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -92.9028496364453 Delta-E= -0.009973756272 Rises=F Damp=F
|
|
DIIS: error= 1.10D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -92.9028496364453 IErMin= 3 ErrMin= 1.10D-02
|
|
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-03 BMatP= 1.99D-02
|
|
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
|
|
Coeff-Com: -0.141D-01 0.354D+00 0.660D+00
|
|
Coeff-En: 0.000D+00 0.193D+00 0.807D+00
|
|
Coeff: -0.125D-01 0.337D+00 0.676D+00
|
|
Gap= 0.640 Goal= None Shift= 0.000
|
|
RMSDP=4.86D-04 MaxDP=7.65D-03 DE=-9.97D-03 OVMax= 2.87D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -92.9080749526501 Delta-E= -0.005225316205 Rises=F Damp=F
|
|
DIIS: error= 1.99D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -92.9080749526501 IErMin= 4 ErrMin= 1.99D-03
|
|
ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 6.72D-03
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
|
|
Coeff-Com: -0.994D-02 0.460D-01 0.196D+00 0.768D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.974D-02 0.451D-01 0.192D+00 0.772D+00
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=1.32D-04 MaxDP=1.87D-03 DE=-5.23D-03 OVMax= 3.87D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.9082399765902 Delta-E= -0.000165023940 Rises=F Damp=F
|
|
DIIS: error= 2.62D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.9082399765902 IErMin= 5 ErrMin= 2.62D-04
|
|
ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.91D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03
|
|
Coeff-Com: 0.309D-02-0.261D-01-0.796D-01-0.200D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.309D-02-0.260D-01-0.794D-01-0.199D+00 0.130D+01
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=7.58D-05 MaxDP=1.56D-03 DE=-1.65D-04 OVMax= 1.29D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.9082450385465 Delta-E= -0.000005061956 Rises=F Damp=F
|
|
DIIS: error= 4.70D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.9082450385465 IErMin= 6 ErrMin= 4.70D-05
|
|
ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 2.59D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01
|
|
Coeff: -0.255D-03 0.235D-02 0.963D-02 0.171D-01-0.213D+00 0.118D+01
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=1.19D-05 MaxDP=2.71D-04 DE=-5.06D-06 OVMax= 1.94D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.9082451313989 Delta-E= -0.000000092852 Rises=F Damp=F
|
|
DIIS: error= 6.26D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.9082451313989 IErMin= 7 ErrMin= 6.26D-06
|
|
ErrMax= 6.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 5.78D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00
|
|
Coeff-Com: 0.132D+01
|
|
Coeff: 0.164D-04-0.136D-03-0.105D-02-0.224D-02 0.370D-01-0.354D+00
|
|
Coeff: 0.132D+01
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-06 MaxDP=3.70D-05 DE=-9.29D-08 OVMax= 2.53D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.9082451342396 Delta-E= -0.000000002841 Rises=F Damp=F
|
|
DIIS: error= 1.71D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.9082451342396 IErMin= 8 ErrMin= 1.71D-06
|
|
ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-11 BMatP= 1.55D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01
|
|
Coeff-Com: -0.405D+00 0.134D+01
|
|
Coeff: 0.421D-05-0.583D-04-0.786D-05-0.400D-03-0.210D-02 0.663D-01
|
|
Coeff: -0.405D+00 0.134D+01
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-07 MaxDP=2.05D-06 DE=-2.84D-09 OVMax= 5.40D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.9082451343612 Delta-E= -0.000000000122 Rises=F Damp=F
|
|
DIIS: error= 2.18D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.9082451343612 IErMin= 9 ErrMin= 2.18D-07
|
|
ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 9.08D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02
|
|
Coeff-Com: 0.614D-01-0.337D+00 0.128D+01
|
|
Coeff: -0.685D-06 0.118D-04 0.199D-04 0.110D-03-0.253D-03-0.732D-02
|
|
Coeff: 0.614D-01-0.337D+00 0.128D+01
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=4.36D-08 MaxDP=8.17D-07 DE=-1.22D-10 OVMax= 1.07D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.9082451343638 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.86D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.9082451343638 IErMin=10 ErrMin= 1.86D-08
|
|
ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.40D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03
|
|
Coeff-Com: -0.860D-02 0.640D-01-0.323D+00 0.127D+01
|
|
Coeff: 0.162D-06-0.234D-05-0.646D-05-0.237D-04 0.141D-03 0.609D-03
|
|
Coeff: -0.860D-02 0.640D-01-0.323D+00 0.127D+01
|
|
Gap= 0.638 Goal= None Shift= 0.000
|
|
RMSDP=6.73D-09 MaxDP=1.64D-07 DE=-2.69D-12 OVMax= 1.13D-07
|
|
|
|
SCF Done: E(ROHF) = -92.9082451344 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.67D-08 -V/T= 2.0021
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.271080784089D+01 PE=-2.653996878844D+02 EE= 5.583671794907D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 03:28:58 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.90D-04
|
|
Largest core mixing into a valence orbital is 3.44D-05
|
|
Largest valence mixing into a core orbital is 1.90D-04
|
|
Largest core mixing into a valence orbital is 3.44D-05
|
|
Range of M.O.s used for correlation: 3 74
|
|
NBasis= 74 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 72 NOA= 5 NOB= 5 NVA= 67 NVB= 67
|
|
Singles contribution to E2= -0.2420737929D-15
|
|
Leave Link 801 at Wed Mar 27 03:28:59 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33223057
|
|
LASXX= 227730 LTotXX= 227730 LenRXX= 227730
|
|
LTotAB= 241356 MaxLAS= 1315800 LenRXY= 1315800
|
|
NonZer= 1383840 LenScr= 2621440 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4164970
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 2 MOrb= 5 LenV= 33223057
|
|
LASXX= 227730 LTotXX= 227730 LenRXX= 1315800
|
|
LTotAB= 208272 MaxLAS= 1315800 LenRXY= 208272
|
|
NonZer= 1383840 LenScr= 2621440 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 4145512
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.1531809815D-01 E2= -0.4235160054D-01
|
|
alpha-beta T2 = 0.8897302785D-01 E2= -0.2601806128D+00
|
|
beta-beta T2 = 0.1531809815D-01 E2= -0.4235160054D-01
|
|
ANorm= 0.1058115884D+01
|
|
E2 = -0.3448838138D+00 EUMP2 = -0.93253128948204D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.92908245134D+02 E(PMP2)= -0.93253128948D+02
|
|
Leave Link 804 at Wed Mar 27 03:29:01 2019, MaxMem= 33554432 cpu: 2.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5801270.
|
|
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= 2775 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.89053057D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.2802678D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3356097202
|
|
E3= 0.62506425D-03 EROMP3= -0.93252503884D+02
|
|
E4(SDQ)= -0.58696040D-02 ROMP4(SDQ)= -0.93258373488D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.33535344 E(Corr)= -93.243598578
|
|
NORM(A)= 0.10542059D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.6725933D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3354356342
|
|
DE(Corr)= -0.33476559 E(CORR)= -93.243010726 Delta= 5.88D-04
|
|
NORM(A)= 0.10539729D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.8123079D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3433807177
|
|
DE(Corr)= -0.33804071 E(CORR)= -93.246285840 Delta=-3.28D-03
|
|
NORM(A)= 0.10580201D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.4695852D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3489560601
|
|
DE(Corr)= -0.34311964 E(CORR)= -93.251364779 Delta=-5.08D-03
|
|
NORM(A)= 0.10636492D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.6283036D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3488540853
|
|
DE(Corr)= -0.34923699 E(CORR)= -93.257482125 Delta=-6.12D-03
|
|
NORM(A)= 0.10636082D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.1710232D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3490041146
|
|
DE(Corr)= -0.34876208 E(CORR)= -93.257007215 Delta= 4.75D-04
|
|
NORM(A)= 0.10638509D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2510868D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3489941420
|
|
DE(Corr)= -0.34899913 E(CORR)= -93.257244262 Delta=-2.37D-04
|
|
NORM(A)= 0.10638535D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.8851658D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3490011838
|
|
DE(Corr)= -0.34900412 E(CORR)= -93.257249251 Delta=-4.99D-06
|
|
NORM(A)= 0.10638520D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.1504144D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3490001283
|
|
DE(Corr)= -0.34899942 E(CORR)= -93.257244555 Delta= 4.70D-06
|
|
NORM(A)= 0.10638515D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.3778732D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3490000636
|
|
DE(Corr)= -0.34900003 E(CORR)= -93.257245163 Delta=-6.08D-07
|
|
NORM(A)= 0.10638516D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 9.3771329D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3490001784
|
|
DE(Corr)= -0.34900011 E(CORR)= -93.257245247 Delta=-8.45D-08
|
|
NORM(A)= 0.10638516D+01
|
|
CI/CC converged in 11 iterations to DelEn=-8.45D-08 Conv= 1.00D-07 ErrA1= 9.38D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.67D-02
|
|
Time for triples= 92.60 seconds.
|
|
T4(CCSD)= -0.18637472D-01
|
|
T5(CCSD)= 0.81429980D-03
|
|
CCSD(T)= -0.93275068419D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 03:39:28 2019, MaxMem= 33554432 cpu: 99.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088
|
|
Alpha occ. eigenvalues -- -0.49599 -0.49599
|
|
Alpha virt. eigenvalues -- 0.14182 0.16735 0.16735 0.24075 0.44649
|
|
Alpha virt. eigenvalues -- 0.44649 0.47558 0.56472 0.62176 0.71463
|
|
Alpha virt. eigenvalues -- 0.71463 0.81045 0.81045 0.86466 0.86466
|
|
Alpha virt. eigenvalues -- 0.97980 1.19475 1.38666 1.38666 1.42053
|
|
Alpha virt. eigenvalues -- 1.42053 1.60635 1.76852 1.92371 1.92371
|
|
Alpha virt. eigenvalues -- 2.07648 2.33391 2.33391 2.48936 2.85698
|
|
Alpha virt. eigenvalues -- 2.92902 2.92902 2.92947 2.92947 3.03843
|
|
Alpha virt. eigenvalues -- 3.03843 3.23031 3.23031 3.44937 3.44937
|
|
Alpha virt. eigenvalues -- 3.46809 3.57551 3.57551 3.83457 3.83457
|
|
Alpha virt. eigenvalues -- 4.04098 4.31455 4.31455 4.32538 4.32538
|
|
Alpha virt. eigenvalues -- 4.37508 4.92404 4.92404 4.96286 4.96286
|
|
Alpha virt. eigenvalues -- 5.04811 5.04811 5.09522 5.45467 5.67323
|
|
Alpha virt. eigenvalues -- 5.67323 6.14359 6.63070 6.63070 6.89769
|
|
Alpha virt. eigenvalues -- 8.70218 15.27181
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.59748 -11.29008 -1.23609 -0.81122 -0.58088
|
|
1 1 C 1S 0.00018 0.97819 -0.14075 -0.11644 0.05895
|
|
2 2S 0.00055 -0.00871 0.31219 0.29867 -0.14615
|
|
3 3S 0.00032 0.04226 0.06838 0.06571 -0.03662
|
|
4 4S -0.00192 0.00147 0.09442 0.17045 0.04168
|
|
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 0.00054 -0.00109 0.12434 -0.18567 -0.15335
|
|
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 -0.00187 0.00515 0.06437 -0.20052 -0.11798
|
|
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 -0.00271 -0.00001 0.01330 -0.06011 0.03743
|
|
14 8D 0 -0.00015 0.00155 0.02560 0.01204 -0.01104
|
|
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 0.00035 -0.00167 0.02575 0.01870 0.00661
|
|
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 -0.00092 0.00063 0.00297 -0.00419 -0.00416
|
|
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 N 1S 0.97793 -0.00093 -0.17252 0.06658 -0.09878
|
|
32 2S -0.00842 -0.00001 0.39751 -0.17328 0.27587
|
|
33 3S 0.04218 0.00013 0.10228 -0.04557 0.07624
|
|
34 4S 0.00699 -0.00111 0.13713 -0.11924 0.25273
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00223 -0.00034 -0.10933 -0.00478 0.28358
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00032 0.00094 -0.12478 -0.00528 0.34788
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00155 0.00052 -0.01361 -0.00920 0.23603
|
|
44 8D 0 0.00069 -0.00004 0.01526 -0.00338 -0.01478
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00005 -0.00073 0.01973 -0.00601 -0.02472
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00011 -0.00008 -0.00492 0.00257 0.00351
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.00037 0.00061 0.02076 0.17812 0.04789
|
|
62 2S -0.00204 0.00464 -0.03418 0.25179 0.11640
|
|
63 3S -0.00100 -0.00062 -0.00089 0.04149 0.06119
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ -0.00036 -0.00006 -0.00004 0.01860 0.00574
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ -0.00065 0.00166 -0.02762 0.02397 0.02412
|
|
70 6D 0 -0.00011 -0.00037 -0.00489 0.00537 0.00519
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.49599 -0.49599 0.14182 0.16735 0.16735
|
|
1 1 C 1S 0.00000 0.00000 0.06391 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.15697 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.03414 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.16305 0.00000 0.00000
|
|
5 5PX 0.21447 0.00000 0.00000 0.00000 0.17297
|
|
6 5PY 0.00000 0.21447 0.00000 0.17297 0.00000
|
|
7 5PZ 0.00000 0.00000 0.09694 0.00000 0.00000
|
|
8 6PX 0.28938 0.00000 0.00000 0.00000 0.20518
|
|
9 6PY 0.00000 0.28938 0.00000 0.20518 0.00000
|
|
10 6PZ 0.00000 0.00000 0.43541 0.00000 0.00000
|
|
11 7PX 0.17098 0.00000 0.00000 0.00000 0.87427
|
|
12 7PY 0.00000 0.17098 0.00000 0.87427 0.00000
|
|
13 7PZ 0.00000 0.00000 1.38640 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00867 0.00000 0.00000
|
|
15 8D+1 0.02053 0.00000 0.00000 0.00000 -0.02519
|
|
16 8D-1 0.00000 0.02053 0.00000 -0.02519 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 -0.14642 0.00000 0.00000
|
|
20 9D+1 0.02903 0.00000 0.00000 0.00000 0.00847
|
|
21 9D-1 0.00000 0.02903 0.00000 0.00847 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 0.02128 0.00000 0.00000
|
|
25 10F+1 0.01256 0.00000 0.00000 0.00000 -0.00145
|
|
26 10F-1 0.00000 0.01256 0.00000 -0.00145 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 N 1S 0.00000 0.00000 -0.00243 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.07637 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.01909 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -0.55752 0.00000 0.00000
|
|
35 5PX 0.23539 0.00000 0.00000 0.00000 -0.21576
|
|
36 5PY 0.00000 0.23539 0.00000 -0.21576 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04962 0.00000 0.00000
|
|
38 6PX 0.30760 0.00000 0.00000 0.00000 -0.24671
|
|
39 6PY 0.00000 0.30760 0.00000 -0.24671 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00387 0.00000 0.00000
|
|
41 7PX 0.19847 0.00000 0.00000 0.00000 -0.73284
|
|
42 7PY 0.00000 0.19847 0.00000 -0.73284 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.03865 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00346 0.00000 0.00000
|
|
45 8D+1 -0.01677 0.00000 0.00000 0.00000 -0.01015
|
|
46 8D-1 0.00000 -0.01677 0.00000 -0.01015 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.02413 0.00000 0.00000
|
|
50 9D+1 -0.03123 0.00000 0.00000 0.00000 0.02631
|
|
51 9D-1 0.00000 -0.03123 0.00000 0.02631 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00464 0.00000 0.00000
|
|
55 10F+1 0.00591 0.00000 0.00000 0.00000 -0.00023
|
|
56 10F-1 0.00000 0.00591 0.00000 -0.00023 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.01915 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.42304 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 3.00267 0.00000 0.00000
|
|
64 4PX 0.00317 0.00000 0.00000 0.00000 0.00633
|
|
65 4PY 0.00000 0.00317 0.00000 0.00633 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.02376 0.00000 0.00000
|
|
67 5PX 0.01097 0.00000 0.00000 0.00000 0.08907
|
|
68 5PY 0.00000 0.01097 0.00000 0.08907 0.00000
|
|
69 5PZ 0.00000 0.00000 0.29883 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.01806 0.00000 0.00000
|
|
71 6D+1 -0.00022 0.00000 0.00000 0.00000 0.00893
|
|
72 6D-1 0.00000 -0.00022 0.00000 0.00893 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.24075 0.44649 0.44649 0.47558 0.56472
|
|
1 1 C 1S -0.01236 0.00000 0.00000 0.00249 0.13383
|
|
2 2S -0.13384 0.00000 0.00000 0.27040 -0.34605
|
|
3 3S 0.00549 0.00000 0.00000 0.19594 -0.14907
|
|
4 4S -3.77474 0.00000 0.00000 -1.30226 5.43672
|
|
5 5PX 0.00000 0.00000 -0.23293 0.00000 0.00000
|
|
6 5PY 0.00000 -0.23293 0.00000 0.00000 0.00000
|
|
7 5PZ 0.04008 0.00000 0.00000 -0.03756 0.12533
|
|
8 6PX 0.00000 0.00000 -0.87502 0.00000 0.00000
|
|
9 6PY 0.00000 -0.87502 0.00000 0.00000 0.00000
|
|
10 6PZ -0.54203 0.00000 0.00000 2.18678 -0.67131
|
|
11 7PX 0.00000 0.00000 1.13334 0.00000 0.00000
|
|
12 7PY 0.00000 1.13334 0.00000 0.00000 0.00000
|
|
13 7PZ -2.57337 0.00000 0.00000 4.28992 -0.82318
|
|
14 8D 0 0.04261 0.00000 0.00000 0.05110 0.01913
|
|
15 8D+1 0.00000 0.00000 -0.00257 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00257 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 -0.41482 0.00000 0.00000 -0.80578 1.25310
|
|
20 9D+1 0.00000 0.00000 -0.06576 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.06576 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 -0.04122 0.00000 0.00000 0.17226 -0.05237
|
|
25 10F+1 0.00000 0.00000 -0.00564 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.00564 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 N 1S -0.07030 0.00000 0.00000 0.05486 -0.04891
|
|
32 2S 0.20817 0.00000 0.00000 -0.01977 -0.08203
|
|
33 3S 0.07011 0.00000 0.00000 0.03581 -0.03997
|
|
34 4S 4.39143 0.00000 0.00000 -4.04271 -1.70741
|
|
35 5PX 0.00000 0.00000 0.00263 0.00000 0.00000
|
|
36 5PY 0.00000 0.00263 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01686 0.00000 0.00000 -0.13555 -0.10640
|
|
38 6PX 0.00000 0.00000 -0.02653 0.00000 0.00000
|
|
39 6PY 0.00000 -0.02653 0.00000 0.00000 0.00000
|
|
40 6PZ -0.33217 0.00000 0.00000 0.12606 -0.03043
|
|
41 7PX 0.00000 0.00000 0.14231 0.00000 0.00000
|
|
42 7PY 0.00000 0.14231 0.00000 0.00000 0.00000
|
|
43 7PZ -1.37809 0.00000 0.00000 1.74532 0.55365
|
|
44 8D 0 0.00853 0.00000 0.00000 -0.00395 0.00395
|
|
45 8D+1 0.00000 0.00000 0.01346 0.00000 0.00000
|
|
46 8D-1 0.00000 0.01346 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.15022 0.00000 0.00000 -0.38267 0.00101
|
|
50 9D+1 0.00000 0.00000 0.02343 0.00000 0.00000
|
|
51 9D-1 0.00000 0.02343 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.01008 0.00000 0.00000 0.05216 -0.01647
|
|
55 10F+1 0.00000 0.00000 0.00616 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00616 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.09631 0.00000 0.00000 0.04443 0.13839
|
|
62 2S 0.48257 0.00000 0.00000 3.89843 -1.65417
|
|
63 3S -0.95410 0.00000 0.00000 2.35037 -2.71499
|
|
64 4PX 0.00000 0.00000 0.01082 0.00000 0.00000
|
|
65 4PY 0.00000 0.01082 0.00000 0.00000 0.00000
|
|
66 4PZ -0.00808 0.00000 0.00000 0.08357 0.00420
|
|
67 5PX 0.00000 0.00000 -0.10995 0.00000 0.00000
|
|
68 5PY 0.00000 -0.10995 0.00000 0.00000 0.00000
|
|
69 5PZ -0.07639 0.00000 0.00000 1.24932 -1.34965
|
|
70 6D 0 -0.02421 0.00000 0.00000 0.10898 -0.06520
|
|
71 6D+1 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00149 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.62176 0.71463 0.71463 0.81045 0.81045
|
|
1 1 C 1S 0.00082 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.31069 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.14927 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.29386 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.12167 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.12167 0.00000 0.00000
|
|
7 5PZ 0.10930 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.10781 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.10781 0.00000 0.00000
|
|
10 6PZ 1.41929 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.98566 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.98566 0.00000 0.00000
|
|
13 7PZ -1.96785 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.02786 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.00727 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00727 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.02901 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02901
|
|
19 9D 0 -0.23856 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.71587 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 -0.71587 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.94221 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.94221
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24 10F 0 0.03086 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 -0.04598 0.00000 0.00000 0.00000
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26 10F-1 0.00000 0.00000 -0.04598 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 -0.00131 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00131
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 N 1S 0.02048 0.00000 0.00000 0.00000 0.00000
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32 2S -0.08557 0.00000 0.00000 0.00000 0.00000
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33 3S 0.02510 0.00000 0.00000 0.00000 0.00000
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34 4S -0.72131 0.00000 0.00000 0.00000 0.00000
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35 5PX 0.00000 -0.24952 0.00000 0.00000 0.00000
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36 5PY 0.00000 0.00000 -0.24952 0.00000 0.00000
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37 5PZ -0.06618 0.00000 0.00000 0.00000 0.00000
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38 6PX 0.00000 -0.63287 0.00000 0.00000 0.00000
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39 6PY 0.00000 0.00000 -0.63287 0.00000 0.00000
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40 6PZ -0.04550 0.00000 0.00000 0.00000 0.00000
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41 7PX 0.00000 1.86901 0.00000 0.00000 0.00000
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42 7PY 0.00000 0.00000 1.86901 0.00000 0.00000
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43 7PZ 2.08304 0.00000 0.00000 0.00000 0.00000
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44 8D 0 0.03862 0.00000 0.00000 0.00000 0.00000
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45 8D+1 0.00000 0.03235 0.00000 0.00000 0.00000
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46 8D-1 0.00000 0.00000 0.03235 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00826 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00826
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49 9D 0 -0.25029 0.00000 0.00000 0.00000 0.00000
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50 9D+1 0.00000 -0.27721 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.00000 -0.27721 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.16010 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.16010
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54 10F 0 0.03317 0.00000 0.00000 0.00000 0.00000
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55 10F+1 0.00000 0.03398 0.00000 0.00000 0.00000
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56 10F-1 0.00000 0.00000 0.03398 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00360 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00360
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S -0.02094 0.00000 0.00000 0.00000 0.00000
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62 2S 0.21347 0.00000 0.00000 0.00000 0.00000
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63 3S -1.58480 0.00000 0.00000 0.00000 0.00000
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64 4PX 0.00000 0.02728 0.00000 0.00000 0.00000
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65 4PY 0.00000 0.00000 0.02728 0.00000 0.00000
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66 4PZ 0.01740 0.00000 0.00000 0.00000 0.00000
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67 5PX 0.00000 -0.30682 0.00000 0.00000 0.00000
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68 5PY 0.00000 0.00000 -0.30682 0.00000 0.00000
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69 5PZ 0.41621 0.00000 0.00000 0.00000 0.00000
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70 6D 0 0.03766 0.00000 0.00000 0.00000 0.00000
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71 6D+1 0.00000 -0.01805 0.00000 0.00000 0.00000
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72 6D-1 0.00000 0.00000 -0.01805 0.00000 0.00000
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73 6D+2 0.00000 0.00000 0.00000 -0.00143 0.00000
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74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00143
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21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.86466 0.86466 0.97980 1.19475 1.38666
|
|
1 1 C 1S 0.00000 0.00000 -0.03568 0.04104 0.00000
|
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2 2S 0.00000 0.00000 -0.15613 -0.69576 0.00000
|
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3 3S 0.00000 0.00000 -0.00664 -0.15737 0.00000
|
|
4 4S 0.00000 0.00000 -2.62233 -2.70599 0.00000
|
|
5 5PX -0.05482 0.00000 0.00000 0.00000 -0.03101
|
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6 5PY 0.00000 -0.05482 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.22790 -0.16080 0.00000
|
|
8 6PX -0.32173 0.00000 0.00000 0.00000 -0.50041
|
|
9 6PY 0.00000 -0.32173 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.44705 -2.04412 0.00000
|
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11 7PX -0.70598 0.00000 0.00000 0.00000 -0.23446
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12 7PY 0.00000 -0.70598 0.00000 0.00000 0.00000
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13 7PZ 0.00000 0.00000 -2.02705 -4.00740 0.00000
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14 8D 0 0.00000 0.00000 -0.04324 0.03056 0.00000
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15 8D+1 -0.00829 0.00000 0.00000 0.00000 -0.01847
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16 8D-1 0.00000 -0.00829 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 -1.10728 -0.44624 0.00000
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20 9D+1 -0.41309 0.00000 0.00000 0.00000 1.48315
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21 9D-1 0.00000 -0.41309 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 -0.12967 -0.18943 0.00000
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25 10F+1 -0.08333 0.00000 0.00000 0.00000 -0.11626
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26 10F-1 0.00000 -0.08333 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 N 1S 0.00000 0.00000 0.10648 0.01050 0.00000
|
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32 2S 0.00000 0.00000 -0.30392 -0.50354 0.00000
|
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33 3S 0.00000 0.00000 -0.08719 -0.12122 0.00000
|
|
34 4S 0.00000 0.00000 5.01272 7.21305 0.00000
|
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35 5PX 0.06429 0.00000 0.00000 0.00000 -0.12811
|
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36 5PY 0.00000 0.06429 0.00000 0.00000 0.00000
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37 5PZ 0.00000 0.00000 0.18652 -0.19665 0.00000
|
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38 6PX 0.24850 0.00000 0.00000 0.00000 -0.53739
|
|
39 6PY 0.00000 0.24850 0.00000 0.00000 0.00000
|
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40 6PZ 0.00000 0.00000 -0.51979 -1.22251 0.00000
|
|
41 7PX 0.56187 0.00000 0.00000 0.00000 0.06826
|
|
42 7PY 0.00000 0.56187 0.00000 0.00000 0.00000
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43 7PZ 0.00000 0.00000 -1.45155 -1.38093 0.00000
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44 8D 0 0.00000 0.00000 0.02444 0.01467 0.00000
|
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45 8D+1 0.00895 0.00000 0.00000 0.00000 -0.02732
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46 8D-1 0.00000 0.00895 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 0.00000 0.36375 -0.20118 0.00000
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50 9D+1 -0.00386 0.00000 0.00000 0.00000 -0.30431
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51 9D-1 0.00000 -0.00386 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 0.00000 -0.01934 -0.01472 0.00000
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55 10F+1 0.02715 0.00000 0.00000 0.00000 0.01697
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56 10F-1 0.00000 0.02715 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S 0.00000 0.00000 -0.07182 -0.03968 0.00000
|
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62 2S 0.00000 0.00000 0.20510 -1.54839 0.00000
|
|
63 3S 0.00000 0.00000 -1.31972 -1.53946 0.00000
|
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64 4PX -0.06307 0.00000 0.00000 0.00000 -0.07957
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|
65 4PY 0.00000 -0.06307 0.00000 0.00000 0.00000
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|
66 4PZ 0.00000 0.00000 0.00170 -0.06704 0.00000
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67 5PX 0.99355 0.00000 0.00000 0.00000 1.49088
|
|
68 5PY 0.00000 0.99355 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 -1.13289 -0.46542 0.00000
|
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70 6D 0 0.00000 0.00000 -0.08617 -0.09675 0.00000
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|
71 6D+1 0.02906 0.00000 0.00000 0.00000 0.07074
|
|
72 6D-1 0.00000 0.02906 0.00000 0.00000 0.00000
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73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.38666 1.42053 1.42053 1.60635 1.76852
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.09391 -0.08043
|
|
2 2S 0.00000 0.00000 0.00000 -0.82576 -0.91319
|
|
3 3S 0.00000 0.00000 0.00000 -0.24096 -0.51700
|
|
4 4S 0.00000 0.00000 0.00000 -2.36616 -1.91134
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.03101 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.05902 0.51119
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY -0.50041 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 7.75125 -2.57743
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY -0.23446 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 3.95552 -2.14352
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14 8D 0 0.00000 0.00000 0.00000 0.10411 -0.07598
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 -0.01847 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.02085 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.02085 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -2.56030 1.10824
|
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 9D-1 1.48315 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 -0.56643 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.56643 0.00000 0.00000
|
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24 10F 0 0.00000 0.00000 0.00000 0.51923 -0.38503
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 -0.11626 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.02563 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.02563 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.02209 0.05447
|
|
32 2S 0.00000 0.00000 0.00000 0.14942 -0.95270
|
|
33 3S 0.00000 0.00000 0.00000 0.22039 -0.42619
|
|
34 4S 0.00000 0.00000 0.00000 -6.09226 5.58820
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.12811 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.09165 0.06524
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY -0.53739 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 1.80253 -0.55457
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.06826 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 2.17608 -2.27865
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.06304 0.07216
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.02732 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 -0.02425 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 -0.02425 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -1.49556 0.98363
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.30431 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 1.07098 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 1.07098 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.15488 -0.12008
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.01697 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 -0.00841 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 -0.00841 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 -0.05757 0.35461
|
|
62 2S 0.00000 0.00000 0.00000 9.38008 -2.96792
|
|
63 3S 0.00000 0.00000 0.00000 2.56263 -0.10774
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY -0.07957 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.09084 -0.27527
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 1.49088 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 4.65376 -0.09208
|
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70 6D 0 0.00000 0.00000 0.00000 0.25758 -0.16642
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71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 6D-1 0.07074 0.00000 0.00000 0.00000 0.00000
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73 6D+2 0.00000 -0.02617 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 -0.02617 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.92371 1.92371 2.07648 2.33391 2.33391
|
|
1 1 C 1S 0.00000 0.00000 0.08482 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.39874 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.82748 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.80635 0.00000 0.00000
|
|
5 5PX 0.00000 0.22378 0.00000 0.00000 -1.24458
|
|
6 5PY 0.22378 0.00000 0.00000 -1.24458 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.08465 0.00000 0.00000
|
|
8 6PX 0.00000 0.91754 0.00000 0.00000 1.81410
|
|
9 6PY 0.91754 0.00000 0.00000 1.81410 0.00000
|
|
10 6PZ 0.00000 0.00000 -2.38093 0.00000 0.00000
|
|
11 7PX 0.00000 0.57892 0.00000 0.00000 -0.43806
|
|
12 7PY 0.57892 0.00000 0.00000 -0.43806 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.11968 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.21251 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.03190 0.00000 0.00000 -0.04503
|
|
16 8D-1 -0.03190 0.00000 0.00000 -0.04503 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.57461 0.00000 0.00000
|
|
20 9D+1 0.00000 2.31279 0.00000 0.00000 0.45519
|
|
21 9D-1 2.31279 0.00000 0.00000 0.45519 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 0.00464 0.00000 0.00000
|
|
25 10F+1 0.00000 0.17763 0.00000 0.00000 0.00613
|
|
26 10F-1 0.17763 0.00000 0.00000 0.00613 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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
|
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31 2 N 1S 0.00000 0.00000 -0.01638 0.00000 0.00000
|
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32 2S 0.00000 0.00000 0.90671 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.36012 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 3.89150 0.00000 0.00000
|
|
35 5PX 0.00000 -0.18424 0.00000 0.00000 -0.10261
|
|
36 5PY -0.18424 0.00000 0.00000 -0.10261 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.34192 0.00000 0.00000
|
|
38 6PX 0.00000 -0.70918 0.00000 0.00000 -0.20645
|
|
39 6PY -0.70918 0.00000 0.00000 -0.20645 0.00000
|
|
40 6PZ 0.00000 0.00000 -1.11605 0.00000 0.00000
|
|
41 7PX 0.00000 -1.41837 0.00000 0.00000 -0.31538
|
|
42 7PY -1.41837 0.00000 0.00000 -0.31538 0.00000
|
|
43 7PZ 0.00000 0.00000 -1.79446 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.04711 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.02923 0.00000 0.00000 0.02163
|
|
46 8D-1 -0.02923 0.00000 0.00000 0.02163 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 1.26608 0.00000 0.00000
|
|
50 9D+1 0.00000 1.92404 0.00000 0.00000 0.47591
|
|
51 9D-1 1.92404 0.00000 0.00000 0.47591 0.00000
|
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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54 10F 0 0.00000 0.00000 0.01082 0.00000 0.00000
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|
55 10F+1 0.00000 -0.07963 0.00000 0.00000 -0.11416
|
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56 10F-1 -0.07963 0.00000 0.00000 -0.11416 0.00000
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|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.11543 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.49191 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.70548 0.00000 0.00000
|
|
64 4PX 0.00000 -0.06925 0.00000 0.00000 0.00404
|
|
65 4PY -0.06925 0.00000 0.00000 0.00404 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.02174 0.00000 0.00000
|
|
67 5PX 0.00000 0.90854 0.00000 0.00000 -0.01415
|
|
68 5PY 0.90854 0.00000 0.00000 -0.01415 0.00000
|
|
69 5PZ 0.00000 0.00000 -0.11861 0.00000 0.00000
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70 6D 0 0.00000 0.00000 -0.11058 0.00000 0.00000
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71 6D+1 0.00000 -0.01840 0.00000 0.00000 -0.05271
|
|
72 6D-1 -0.01840 0.00000 0.00000 -0.05271 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.48936 2.85698 2.92902 2.92902 2.92947
|
|
1 1 C 1S -0.10206 -0.02054 0.00000 0.00000 0.00000
|
|
2 2S -0.48238 -0.63224 0.00000 0.00000 0.00000
|
|
3 3S -0.15371 -0.51018 0.00000 0.00000 0.00000
|
|
4 4S -0.28958 1.08658 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.43913 -0.97626 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.35107 5.16585 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.88413 1.56482 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.21296 -0.13442 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 0.10375
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.95858 0.74374 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 0.16554
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.55598 0.25432 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 0.79184
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.98188 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.98188 0.00000
|
|
31 2 N 1S -0.03961 -0.03134 0.00000 0.00000 0.00000
|
|
32 2S -0.69356 -1.23733 0.00000 0.00000 0.00000
|
|
33 3S -0.36644 -0.60160 0.00000 0.00000 0.00000
|
|
34 4S 0.41048 -3.06261 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.09305 -0.08627 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.42621 1.57106 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.90586 0.52844 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.00548 -0.11574 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.03300
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.28339 0.23377 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.39271
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.11161 0.22751 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.12029
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.10964 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.10964 0.00000
|
|
61 3 H 1S -0.97015 -0.65909 0.00000 0.00000 0.00000
|
|
62 2S 0.98359 4.03208 0.00000 0.00000 0.00000
|
|
63 3S 0.16928 0.38898 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.12288 0.18685 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.20735 2.04906 0.00000 0.00000 0.00000
|
|
70 6D 0 -0.02671 0.20442 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 -0.40742
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.92947 3.03843 3.03843 3.23031 3.23031
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.02726 0.00000 0.00000
|
|
6 5PY 0.00000 0.02726 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.18625 0.00000 0.00000
|
|
9 6PY 0.00000 0.18625 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.39271 0.00000 0.00000
|
|
12 7PY 0.00000 0.39271 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 -0.77145 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.77145 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.12534 0.00000
|
|
18 8D-2 0.10375 0.00000 0.00000 0.00000 1.12534
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.15649 0.00000 0.00000
|
|
21 9D-1 0.00000 1.15649 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.67537 0.00000
|
|
23 9D-2 0.16554 0.00000 0.00000 0.00000 -0.67537
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.47797 0.00000 0.00000
|
|
26 10F-1 0.00000 0.47797 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.05192 0.00000
|
|
28 10F-2 0.79184 0.00000 0.00000 0.00000 -0.05192
|
|
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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
36 5PY 0.00000 0.00694 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 -0.41652 0.00000 0.00000
|
|
39 6PY 0.00000 -0.41652 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 -0.55417 0.00000 0.00000
|
|
42 7PY 0.00000 -0.55417 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.10416 0.00000 0.00000
|
|
46 8D-1 0.00000 0.10416 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.05699 0.00000
|
|
48 8D-2 0.03300 0.00000 0.00000 0.00000 0.05699
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.28596 0.00000 0.00000
|
|
51 9D-1 0.00000 0.28596 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.07346 0.00000
|
|
53 9D-2 -0.39271 0.00000 0.00000 0.00000 0.07346
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 -0.23231 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.23231 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.14892 0.00000
|
|
58 10F-2 -0.12029 0.00000 0.00000 0.00000 -0.14892
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.40098 0.00000 0.00000
|
|
65 4PY 0.00000 0.40098 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 -0.02863 0.00000 0.00000
|
|
68 5PY 0.00000 -0.02863 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.19952 0.00000 0.00000
|
|
72 6D-1 0.00000 0.19952 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.21432 0.00000
|
|
74 6D-2 -0.40742 0.00000 0.00000 0.00000 0.21432
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 3.44937 3.44937 3.46809 3.57551 3.57551
|
|
1 1 C 1S 0.00000 0.00000 0.02199 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.14630 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.43650 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.42278 0.00000 0.00000
|
|
5 5PX 0.00000 -0.15700 0.00000 0.00000 0.23173
|
|
6 5PY -0.15700 0.00000 0.00000 0.23173 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.16089 0.00000 0.00000
|
|
8 6PX 0.00000 0.61212 0.00000 0.00000 -1.18192
|
|
9 6PY 0.61212 0.00000 0.00000 -1.18192 0.00000
|
|
10 6PZ 0.00000 0.00000 0.42863 0.00000 0.00000
|
|
11 7PX 0.00000 0.28247 0.00000 0.00000 -0.06831
|
|
12 7PY 0.28247 0.00000 0.00000 -0.06831 0.00000
|
|
13 7PZ 0.00000 0.00000 0.49073 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.86281 0.00000 0.00000
|
|
15 8D+1 0.00000 0.51859 0.00000 0.00000 -0.22776
|
|
16 8D-1 0.51859 0.00000 0.00000 -0.22776 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 1.03927 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.36828 0.00000 0.00000 -0.69302
|
|
21 9D-1 -0.36828 0.00000 0.00000 -0.69302 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 0.24810 0.00000 0.00000
|
|
25 10F+1 0.00000 0.81324 0.00000 0.00000 -0.65341
|
|
26 10F-1 0.81324 0.00000 0.00000 -0.65341 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 N 1S 0.00000 0.00000 0.00514 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.16727 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.34222 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -0.66255 0.00000 0.00000
|
|
35 5PX 0.00000 -0.77663 0.00000 0.00000 -0.91698
|
|
36 5PY -0.77663 0.00000 0.00000 -0.91698 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.43902 0.00000 0.00000
|
|
38 6PX 0.00000 0.47514 0.00000 0.00000 1.78981
|
|
39 6PY 0.47514 0.00000 0.00000 1.78981 0.00000
|
|
40 6PZ 0.00000 0.00000 0.43889 0.00000 0.00000
|
|
41 7PX 0.00000 -0.45233 0.00000 0.00000 -0.02467
|
|
42 7PY -0.45233 0.00000 0.00000 -0.02467 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.24906 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.17711 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.20266 0.00000 0.00000 0.09749
|
|
46 8D-1 -0.20266 0.00000 0.00000 0.09749 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.39645 0.00000 0.00000
|
|
50 9D+1 0.00000 0.52998 0.00000 0.00000 -0.93115
|
|
51 9D-1 0.52998 0.00000 0.00000 -0.93115 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.09261 0.00000 0.00000
|
|
55 10F+1 0.00000 -0.05851 0.00000 0.00000 -0.10823
|
|
56 10F-1 -0.05851 0.00000 0.00000 -0.10823 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.42127 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 -0.59005 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.60754 0.00000 0.00000
|
|
64 4PX 0.00000 0.24122 0.00000 0.00000 -0.48575
|
|
65 4PY 0.24122 0.00000 0.00000 -0.48575 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.59295 0.00000 0.00000
|
|
67 5PX 0.00000 -0.73985 0.00000 0.00000 0.39600
|
|
68 5PY -0.73985 0.00000 0.00000 0.39600 0.00000
|
|
69 5PZ 0.00000 0.00000 0.73571 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.26693 0.00000 0.00000
|
|
71 6D+1 0.00000 -0.08814 0.00000 0.00000 0.35691
|
|
72 6D-1 -0.08814 0.00000 0.00000 0.35691 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 3.83457 3.83457 4.04098 4.31455 4.31455
|
|
1 1 C 1S 0.00000 0.00000 -0.12731 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.42616 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.93957 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.83524 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.19256
|
|
6 5PY 0.00000 0.00000 0.00000 -0.19256 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.36182 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00980
|
|
9 6PY 0.00000 0.00000 0.00000 0.00980 0.00000
|
|
10 6PZ 0.00000 0.00000 8.16972 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05319
|
|
12 7PY 0.00000 0.00000 0.00000 -0.05319 0.00000
|
|
13 7PZ 0.00000 0.00000 2.72169 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.70979 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.04077
|
|
16 8D-1 0.00000 0.00000 0.00000 0.04077 0.00000
|
|
17 8D+2 0.00000 -0.29505 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.29505 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.31743 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.25980
|
|
21 9D-1 0.00000 0.00000 0.00000 1.25980 0.00000
|
|
22 9D+2 0.00000 -0.02481 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.02481 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.67981 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.16119
|
|
26 10F-1 0.00000 0.00000 0.00000 0.16119 0.00000
|
|
27 10F+2 0.00000 0.56329 0.00000 0.00000 0.00000
|
|
28 10F-2 0.56329 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 N 1S 0.00000 0.00000 0.09959 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.68525 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.45428 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -6.85156 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.32868
|
|
36 5PY 0.00000 0.00000 0.00000 0.32868 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.93782 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.89165
|
|
39 6PY 0.00000 0.00000 0.00000 -0.89165 0.00000
|
|
40 6PZ 0.00000 0.00000 4.04301 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.15564
|
|
42 7PY 0.00000 0.00000 0.00000 -0.15564 0.00000
|
|
43 7PZ 0.00000 0.00000 2.10672 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.15611 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.12730
|
|
46 8D-1 0.00000 0.00000 0.00000 -0.12730 0.00000
|
|
47 8D+2 0.00000 0.09432 0.00000 0.00000 0.00000
|
|
48 8D-2 0.09432 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -1.81131 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.51884
|
|
51 9D-1 0.00000 0.00000 0.00000 0.51884 0.00000
|
|
52 9D+2 0.00000 -0.17347 0.00000 0.00000 0.00000
|
|
53 9D-2 -0.17347 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.09747 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.29920
|
|
56 10F-1 0.00000 0.00000 0.00000 0.29920 0.00000
|
|
57 10F+2 0.00000 -0.27105 0.00000 0.00000 0.00000
|
|
58 10F-2 -0.27105 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.30832 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 6.37737 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 1.13862 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.81109
|
|
65 4PY 0.00000 0.00000 0.00000 -0.81109 0.00000
|
|
66 4PZ 0.00000 0.00000 0.26146 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 1.31853
|
|
68 5PY 0.00000 0.00000 0.00000 1.31853 0.00000
|
|
69 5PZ 0.00000 0.00000 2.89303 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.31138 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.85163
|
|
72 6D-1 0.00000 0.00000 0.00000 0.85163 0.00000
|
|
73 6D+2 0.00000 0.92061 0.00000 0.00000 0.00000
|
|
74 6D-2 0.92061 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 4.32538 4.32538 4.37508 4.92404 4.92404
|
|
1 1 C 1S 0.00000 0.00000 -0.02252 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.56800 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.36069 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.87022 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.10288 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 2.62947 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.40393 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.34223 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 -0.12824 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.12824
|
|
19 9D 0 0.00000 0.00000 -0.22661 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 0.12398 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.12398
|
|
24 10F 0 0.00000 0.00000 0.66034 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 -0.31225 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.31225
|
|
29 10F+3 -0.21996 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.21996 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 -0.01900 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.73914 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 -0.37113 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -0.39735 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.51684 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.38911 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.28135 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.27807 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 1.09823 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 1.09823
|
|
49 9D 0 0.00000 0.00000 -0.41887 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.48288 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.48288
|
|
54 10F 0 0.00000 0.00000 0.28927 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.32315 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.32315
|
|
59 10F+3 1.00022 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 1.00022 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.07138 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 2.46073 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.59642 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.48089 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 1.95971 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.83817 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 -0.21061 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.21061
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 4.96286 4.96286 5.04811 5.04811 5.09522
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.25801
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.24065
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.86431
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.09321
|
|
5 5PX -0.09282 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.09282 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.61735
|
|
8 6PX 1.35968 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 1.35968 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -3.74316
|
|
11 7PX 0.11130 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.11130 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.17295
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.26793
|
|
15 8D+1 -0.48467 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.48467 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.17323 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.17323 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.16331
|
|
20 9D+1 0.69401 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.69401 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.19142 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.19142 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.51375
|
|
25 10F+1 0.88499 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.88499 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.72653 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.72653 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 N 1S 0.00000 0.00000 0.00000 0.00000 -0.23751
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.06042
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.79768
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 4.41491
|
|
35 5PX 0.11004 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.11004 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.23758
|
|
38 6PX -0.80321 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.80321 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -1.63674
|
|
41 7PX -0.46273 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -0.46273 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.04916
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.64175
|
|
45 8D+1 -0.77784 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.77784 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.42210 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.42210 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.20752
|
|
50 9D+1 1.21428 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 1.21428 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.55301 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.55301 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.18140
|
|
55 10F+1 -0.33174 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.33174 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 1.03431 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 1.03431 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.04318
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 -3.39384
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 -0.83399
|
|
64 4PX -0.62760 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 -0.62760 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.77055
|
|
67 5PX -0.08140 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 -0.08140 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 -1.67139
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 -1.12693
|
|
71 6D+1 -0.87115 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.87115 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.28819 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.28819 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 5.45467 5.67323 5.67323 6.14359 6.63070
|
|
1 1 C 1S -0.16979 0.00000 0.00000 -0.32073 0.00000
|
|
2 2S -1.79851 0.00000 0.00000 0.37353 0.00000
|
|
3 3S -1.14449 0.00000 0.00000 1.34819 0.00000
|
|
4 4S -1.93761 0.00000 0.00000 -0.59447 0.00000
|
|
5 5PX 0.00000 0.13224 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.13224 0.00000 -0.14000
|
|
7 5PZ -0.31692 0.00000 0.00000 -0.06896 0.00000
|
|
8 6PX 0.00000 0.37819 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.37819 0.00000 2.34180
|
|
10 6PZ -2.71444 0.00000 0.00000 0.99817 0.00000
|
|
11 7PX 0.00000 0.15474 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.15474 0.00000 -0.03798
|
|
13 7PZ -0.76303 0.00000 0.00000 0.44600 0.00000
|
|
14 8D 0 -0.12911 0.00000 0.00000 1.35608 0.00000
|
|
15 8D+1 0.00000 0.85322 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.85322 0.00000 0.63687
|
|
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 0.29302 0.00000 0.00000 -0.97991 0.00000
|
|
20 9D+1 0.00000 1.02532 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 1.02532 0.00000 0.78656
|
|
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 -0.91425 0.00000 0.00000 0.59711 0.00000
|
|
25 10F+1 0.00000 -0.29085 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.29085 0.00000 2.06436
|
|
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 N 1S -0.09440 0.00000 0.00000 0.27382 0.00000
|
|
32 2S 0.14895 0.00000 0.00000 0.22759 0.00000
|
|
33 3S 0.37445 0.00000 0.00000 -0.63446 0.00000
|
|
34 4S 4.00447 0.00000 0.00000 -0.75129 0.00000
|
|
35 5PX 0.00000 0.34815 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.34815 0.00000 0.32254
|
|
37 5PZ 0.23825 0.00000 0.00000 0.18702 0.00000
|
|
38 6PX 0.00000 -0.78084 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.78084 0.00000 -2.02900
|
|
40 6PZ -1.88164 0.00000 0.00000 0.91882 0.00000
|
|
41 7PX 0.00000 -0.49991 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.49991 0.00000 -0.30251
|
|
43 7PZ -1.69789 0.00000 0.00000 0.14928 0.00000
|
|
44 8D 0 -0.35711 0.00000 0.00000 -0.97129 0.00000
|
|
45 8D+1 0.00000 -0.60081 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.60081 0.00000 0.80948
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 1.57449 0.00000 0.00000 -0.15798 0.00000
|
|
50 9D+1 0.00000 1.19261 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 1.19261 0.00000 1.37065
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.99112 0.00000 0.00000 0.51744 0.00000
|
|
55 10F+1 0.00000 -0.89540 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.89540 0.00000 -1.17549
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.98297 0.00000 0.00000 0.42502 0.00000
|
|
62 2S -0.51038 0.00000 0.00000 0.46868 0.00000
|
|
63 3S 0.15690 0.00000 0.00000 0.35085 0.00000
|
|
64 4PX 0.00000 0.25699 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.25699 0.00000 -0.78506
|
|
66 4PZ -0.85832 0.00000 0.00000 -0.34236 0.00000
|
|
67 5PX 0.00000 0.63579 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.63579 0.00000 -0.29035
|
|
69 5PZ 0.42911 0.00000 0.00000 -0.19670 0.00000
|
|
70 6D 0 0.27454 0.00000 0.00000 -0.73830 0.00000
|
|
71 6D+1 0.00000 0.75164 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.75164 0.00000 -0.83649
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74
|
|
V V V V
|
|
Eigenvalues -- 6.63070 6.89769 8.70218 15.27181
|
|
1 1 C 1S 0.00000 0.38964 -1.35276 1.53281
|
|
2 2S 0.00000 0.48639 -6.30704 8.24130
|
|
3 3S 0.00000 -1.44398 1.32211 -1.30337
|
|
4 4S 0.00000 1.34096 -2.93451 4.50982
|
|
5 5PX -0.14000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -1.12976 -0.45875 -0.09434
|
|
8 6PX 2.34180 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 3.17159 8.51717 6.77374
|
|
11 7PX -0.03798 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.48701 0.07463 -0.22238
|
|
14 8D 0 0.00000 -0.50819 -0.66709 1.38866
|
|
15 8D+1 0.63687 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.83414 -1.46077 3.30824
|
|
20 9D+1 0.78656 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 1.52085 1.56087 1.30447
|
|
25 10F+1 2.06436 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.23705 -0.87432 -1.70453
|
|
32 2S 0.00000 -0.40674 -3.58097 -7.96520
|
|
33 3S 0.00000 -1.54354 0.80705 1.72095
|
|
34 4S 0.00000 -1.49618 2.31277 -4.26113
|
|
35 5PX 0.32254 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.79326 0.25399 -0.35522
|
|
38 6PX -2.02900 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.09018 1.44616 5.84513
|
|
41 7PX -0.30251 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.25126 -0.92921 1.76251
|
|
44 8D 0 0.00000 -0.22277 -0.40156 -0.68923
|
|
45 8D+1 0.80948 0.00000 0.00000 0.00000
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46 8D-1 0.00000 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.69904 0.20886 -1.71212
|
|
50 9D+1 1.37065 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000
|
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52 9D+2 0.00000 0.00000 0.00000 0.00000
|
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53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.72049 -0.07276 0.46194
|
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55 10F+1 -1.17549 0.00000 0.00000 0.00000
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56 10F-1 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 1.09606 0.72878 0.62131
|
|
62 2S 0.00000 0.62038 9.02585 -2.18820
|
|
63 3S 0.00000 -0.13576 0.28459 -0.93137
|
|
64 4PX -0.78506 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 1.02676 1.17138 0.17613
|
|
67 5PX -0.29035 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.06219 4.64511 -0.71159
|
|
70 6D 0 0.00000 0.09050 1.08150 -0.31378
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71 6D+1 -0.83649 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000
|
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73 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
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|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99371
|
|
2 2S -0.09585 0.20810
|
|
3 3S 0.02191 0.04596 0.01212
|
|
4 4S -0.02925 0.07428 0.01619 0.03971
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04600
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00599 0.00579 0.00187 -0.02630 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06206
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01237 -0.02260 -0.00424 -0.03301 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03667
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00732 -0.01927 -0.00441 -0.00743 0.00000
|
|
14 8D 0 -0.00414 0.01319 0.00301 0.00401 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00440
|
|
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
|
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19 9D 0 -0.00705 0.01267 0.00268 0.00589 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00623
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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 0.00044 0.00028 0.00011 -0.00061 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00269
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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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 N 1S 0.00997 -0.01900 -0.00353 -0.01094 0.00000
|
|
32 2S -0.01952 0.03202 0.00569 0.01951 0.00000
|
|
33 3S -0.00446 0.00720 0.00123 0.00499 0.00000
|
|
34 4S 0.00840 -0.02972 -0.00776 0.00314 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05048
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.03233 -0.07700 -0.01819 0.00069 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06597
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.03961 -0.09138 -0.02158 0.00182 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04257
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01741 -0.04150 -0.01016 0.00699 0.00000
|
|
44 8D 0 -0.00267 0.00592 0.00136 0.00025 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00360
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00425 0.00798 0.00183 -0.00019 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00670
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00052 -0.00128 -0.00030 0.00012 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00127
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.02024 0.05268 0.01140 0.03432 0.00000
|
|
62 2S -0.01311 0.04748 0.01014 0.04455 0.00000
|
|
63 3S -0.00170 0.00317 0.00040 0.00954 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ -0.00188 0.00470 0.00101 0.00341 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00414 -0.00500 -0.00113 0.00249 0.00000
|
|
70 6D 0 0.00000 -0.00068 -0.00019 0.00067 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
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|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.04600
|
|
7 5PZ 0.00000 0.07345
|
|
8 6PX 0.00000 0.00000 0.08374
|
|
9 6PY 0.06206 0.00000 0.00000 0.08374
|
|
10 6PZ 0.00000 0.06332 0.00000 0.00000 0.05830
|
|
11 7PX 0.00000 0.00000 0.04948 0.00000 0.00000
|
|
12 7PY 0.03667 0.00000 0.00000 0.04948 0.00000
|
|
13 7PZ 0.00000 0.00707 0.00000 0.00000 0.00850
|
|
14 8D 0 0.00000 0.00264 0.00000 0.00000 0.00054
|
|
15 8D+1 0.00000 0.00000 0.00594 0.00000 0.00000
|
|
16 8D-1 0.00440 0.00000 0.00000 0.00594 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00128 0.00000 0.00000 -0.00288
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|
20 9D+1 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
21 9D-1 0.00623 0.00000 0.00000 0.00840 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 0.00178 0.00000 0.00000 0.00153
|
|
25 10F+1 0.00000 0.00000 0.00364 0.00000 0.00000
|
|
26 10F-1 0.00269 0.00000 0.00000 0.00364 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 N 1S 0.00000 -0.01814 0.00000 0.00000 -0.01464
|
|
32 2S 0.00000 0.03929 0.00000 0.00000 0.02781
|
|
33 3S 0.00000 0.00951 0.00000 0.00000 0.00665
|
|
34 4S 0.00000 0.00044 0.00000 0.00000 0.00290
|
|
35 5PX 0.00000 0.00000 0.06812 0.00000 0.00000
|
|
36 5PY 0.05048 0.00000 0.00000 0.06812 0.00000
|
|
37 5PZ 0.00000 -0.05619 0.00000 0.00000 -0.03953
|
|
38 6PX 0.00000 0.00000 0.08901 0.00000 0.00000
|
|
39 6PY 0.06597 0.00000 0.00000 0.08901 0.00000
|
|
40 6PZ 0.00000 -0.06788 0.00000 0.00000 -0.04801
|
|
41 7PX 0.00000 0.00000 0.05743 0.00000 0.00000
|
|
42 7PY 0.04257 0.00000 0.00000 0.05743 0.00000
|
|
43 7PZ 0.00000 -0.03618 0.00000 0.00000 -0.02687
|
|
44 8D 0 0.00000 0.00479 0.00000 0.00000 0.00340
|
|
45 8D+1 0.00000 0.00000 -0.00485 0.00000 0.00000
|
|
46 8D-1 -0.00360 0.00000 0.00000 -0.00485 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00736 0.00000 0.00000 0.00539
|
|
50 9D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
|
|
51 9D-1 -0.00670 0.00000 0.00000 -0.00904 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00163 0.00000 0.00000 -0.00125
|
|
55 10F+1 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
56 10F-1 0.00127 0.00000 0.00000 0.00171 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.03784 0.00000 0.00000 -0.04003
|
|
62 2S 0.00000 -0.06886 0.00000 0.00000 -0.06639
|
|
63 3S 0.00000 -0.01720 0.00000 0.00000 -0.01560
|
|
64 4PX 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
65 4PY 0.00068 0.00000 0.00000 0.00092 0.00000
|
|
66 4PZ 0.00000 -0.00434 0.00000 0.00000 -0.00441
|
|
67 5PX 0.00000 0.00000 0.00317 0.00000 0.00000
|
|
68 5PY 0.00235 0.00000 0.00000 0.00317 0.00000
|
|
69 5PZ 0.00000 -0.01158 0.00000 0.00000 -0.00942
|
|
70 6D 0 0.00000 -0.00240 0.00000 0.00000 -0.00201
|
|
71 6D+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
72 6D-1 -0.00005 0.00000 0.00000 -0.00006 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.02923
|
|
12 7PY 0.00000 0.02923
|
|
13 7PZ 0.00000 0.00000 0.00520
|
|
14 8D 0 0.00000 0.00000 -0.00080 0.00092
|
|
15 8D+1 0.00351 0.00000 0.00000 0.00000 0.00042
|
|
16 8D-1 0.00000 0.00351 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 -0.00054 0.00081 0.00000
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20 9D+1 0.00496 0.00000 0.00000 0.00000 0.00060
|
|
21 9D-1 0.00000 0.00496 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 0.00014 0.00007 0.00000
|
|
25 10F+1 0.00215 0.00000 0.00000 0.00000 0.00026
|
|
26 10F-1 0.00000 0.00215 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 N 1S 0.00000 0.00000 -0.01264 -0.00268 0.00000
|
|
32 2S 0.00000 0.00000 0.02605 0.00505 0.00000
|
|
33 3S 0.00000 0.00000 0.00684 0.00122 0.00000
|
|
34 4S 0.00000 0.00000 0.01843 -0.00072 0.00000
|
|
35 5PX 0.04025 0.00000 0.00000 0.00000 0.00483
|
|
36 5PY 0.00000 0.04025 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00945 -0.00599 0.00000
|
|
38 6PX 0.05259 0.00000 0.00000 0.00000 0.00632
|
|
39 6PY 0.00000 0.05259 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.01168 -0.00710 0.00000
|
|
41 7PX 0.03393 0.00000 0.00000 0.00000 0.00408
|
|
42 7PY 0.00000 0.03393 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00921 -0.00306 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00015 0.00051 0.00000
|
|
45 8D+1 -0.00287 0.00000 0.00000 0.00000 -0.00034
|
|
46 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00030 0.00070 0.00000
|
|
50 9D+1 -0.00534 0.00000 0.00000 0.00000 -0.00064
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51 9D-1 0.00000 -0.00534 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00009 -0.00013 0.00000
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55 10F+1 0.00101 0.00000 0.00000 0.00000 0.00012
|
|
56 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S 0.00000 0.00000 -0.00864 0.00215 0.00000
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|
62 2S 0.00000 0.00000 -0.01123 0.00088 0.00000
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63 3S 0.00000 0.00000 -0.00021 -0.00020 0.00000
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64 4PX 0.00054 0.00000 0.00000 0.00000 0.00007
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|
65 4PY 0.00000 0.00054 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.00090 0.00016 0.00000
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|
67 5PX 0.00188 0.00000 0.00000 0.00000 0.00023
|
|
68 5PY 0.00000 0.00188 0.00000 0.00000 0.00000
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69 5PZ 0.00000 0.00000 -0.00090 -0.00068 0.00000
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70 6D 0 0.00000 0.00000 -0.00019 -0.00012 0.00000
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71 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
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72 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
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73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
16 8D-1 0.00042
|
|
17 8D+2 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00106
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00084
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21 9D-1 0.00060 0.00000 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
26 10F-1 0.00026 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 N 1S 0.00000 0.00000 0.00000 -0.00350 0.00000
|
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32 2S 0.00000 0.00000 0.00000 0.00882 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00230 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00298 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00683
|
|
36 5PY 0.00483 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00000
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|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00893
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|
39 6PY 0.00632 0.00000 0.00000 0.00000 0.00000
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40 6PZ 0.00000 0.00000 0.00000 -0.00101 0.00000
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41 7PX 0.00000 0.00000 0.00000 0.00000 0.00576
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42 7PY 0.00408 0.00000 0.00000 0.00000 0.00000
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43 7PZ 0.00000 0.00000 0.00000 0.00104 0.00000
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44 8D 0 0.00000 0.00000 0.00000 0.00023 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00049
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46 8D-1 -0.00034 0.00000 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00091
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51 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017
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56 10F-1 0.00012 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.03445
|
|
62 2S 0.04972 0.07814
|
|
63 3S 0.01030 0.01760 0.00547
|
|
64 4PX 0.00000 0.00000 0.00000 0.00001
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
66 4PZ 0.00359 0.00535 0.00112 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
69 5PZ 0.00485 0.00980 0.00249 0.00000 0.00000
|
|
70 6D 0 0.00110 0.00212 0.00055 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00038
|
|
67 5PX 0.00000 0.00012
|
|
68 5PY 0.00000 0.00000 0.00012
|
|
69 5PZ 0.00059 0.00000 0.00000 0.00192
|
|
70 6D 0 0.00013 0.00000 0.00000 0.00039 0.00008
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99371
|
|
2 2S -0.09585 0.20810
|
|
3 3S 0.02191 0.04596 0.01212
|
|
4 4S -0.02925 0.07428 0.01619 0.03971
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04600
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00599 0.00579 0.00187 -0.02630 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06206
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01237 -0.02260 -0.00424 -0.03301 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03667
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00732 -0.01927 -0.00441 -0.00743 0.00000
|
|
14 8D 0 -0.00414 0.01319 0.00301 0.00401 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00440
|
|
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 -0.00705 0.01267 0.00268 0.00589 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00623
|
|
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 0.00044 0.00028 0.00011 -0.00061 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00269
|
|
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 N 1S 0.00997 -0.01900 -0.00353 -0.01094 0.00000
|
|
32 2S -0.01952 0.03202 0.00569 0.01951 0.00000
|
|
33 3S -0.00446 0.00720 0.00123 0.00499 0.00000
|
|
34 4S 0.00840 -0.02972 -0.00776 0.00314 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05048
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.03233 -0.07700 -0.01819 0.00069 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06597
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.03961 -0.09138 -0.02158 0.00182 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04257
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01741 -0.04150 -0.01016 0.00699 0.00000
|
|
44 8D 0 -0.00267 0.00592 0.00136 0.00025 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00360
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00425 0.00798 0.00183 -0.00019 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00670
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00052 -0.00128 -0.00030 0.00012 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00127
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.02024 0.05268 0.01140 0.03432 0.00000
|
|
62 2S -0.01311 0.04748 0.01014 0.04455 0.00000
|
|
63 3S -0.00170 0.00317 0.00040 0.00954 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ -0.00188 0.00470 0.00101 0.00341 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00414 -0.00500 -0.00113 0.00249 0.00000
|
|
70 6D 0 0.00000 -0.00068 -0.00019 0.00067 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.04600
|
|
7 5PZ 0.00000 0.07345
|
|
8 6PX 0.00000 0.00000 0.08374
|
|
9 6PY 0.06206 0.00000 0.00000 0.08374
|
|
10 6PZ 0.00000 0.06332 0.00000 0.00000 0.05830
|
|
11 7PX 0.00000 0.00000 0.04948 0.00000 0.00000
|
|
12 7PY 0.03667 0.00000 0.00000 0.04948 0.00000
|
|
13 7PZ 0.00000 0.00707 0.00000 0.00000 0.00850
|
|
14 8D 0 0.00000 0.00264 0.00000 0.00000 0.00054
|
|
15 8D+1 0.00000 0.00000 0.00594 0.00000 0.00000
|
|
16 8D-1 0.00440 0.00000 0.00000 0.00594 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 -0.00128 0.00000 0.00000 -0.00288
|
|
20 9D+1 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
21 9D-1 0.00623 0.00000 0.00000 0.00840 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 0.00178 0.00000 0.00000 0.00153
|
|
25 10F+1 0.00000 0.00000 0.00364 0.00000 0.00000
|
|
26 10F-1 0.00269 0.00000 0.00000 0.00364 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 N 1S 0.00000 -0.01814 0.00000 0.00000 -0.01464
|
|
32 2S 0.00000 0.03929 0.00000 0.00000 0.02781
|
|
33 3S 0.00000 0.00951 0.00000 0.00000 0.00665
|
|
34 4S 0.00000 0.00044 0.00000 0.00000 0.00290
|
|
35 5PX 0.00000 0.00000 0.06812 0.00000 0.00000
|
|
36 5PY 0.05048 0.00000 0.00000 0.06812 0.00000
|
|
37 5PZ 0.00000 -0.05619 0.00000 0.00000 -0.03953
|
|
38 6PX 0.00000 0.00000 0.08901 0.00000 0.00000
|
|
39 6PY 0.06597 0.00000 0.00000 0.08901 0.00000
|
|
40 6PZ 0.00000 -0.06788 0.00000 0.00000 -0.04801
|
|
41 7PX 0.00000 0.00000 0.05743 0.00000 0.00000
|
|
42 7PY 0.04257 0.00000 0.00000 0.05743 0.00000
|
|
43 7PZ 0.00000 -0.03618 0.00000 0.00000 -0.02687
|
|
44 8D 0 0.00000 0.00479 0.00000 0.00000 0.00340
|
|
45 8D+1 0.00000 0.00000 -0.00485 0.00000 0.00000
|
|
46 8D-1 -0.00360 0.00000 0.00000 -0.00485 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00736 0.00000 0.00000 0.00539
|
|
50 9D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
|
|
51 9D-1 -0.00670 0.00000 0.00000 -0.00904 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00163 0.00000 0.00000 -0.00125
|
|
55 10F+1 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
56 10F-1 0.00127 0.00000 0.00000 0.00171 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.03784 0.00000 0.00000 -0.04003
|
|
62 2S 0.00000 -0.06886 0.00000 0.00000 -0.06639
|
|
63 3S 0.00000 -0.01720 0.00000 0.00000 -0.01560
|
|
64 4PX 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
65 4PY 0.00068 0.00000 0.00000 0.00092 0.00000
|
|
66 4PZ 0.00000 -0.00434 0.00000 0.00000 -0.00441
|
|
67 5PX 0.00000 0.00000 0.00317 0.00000 0.00000
|
|
68 5PY 0.00235 0.00000 0.00000 0.00317 0.00000
|
|
69 5PZ 0.00000 -0.01158 0.00000 0.00000 -0.00942
|
|
70 6D 0 0.00000 -0.00240 0.00000 0.00000 -0.00201
|
|
71 6D+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
72 6D-1 -0.00005 0.00000 0.00000 -0.00006 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.02923
|
|
12 7PY 0.00000 0.02923
|
|
13 7PZ 0.00000 0.00000 0.00520
|
|
14 8D 0 0.00000 0.00000 -0.00080 0.00092
|
|
15 8D+1 0.00351 0.00000 0.00000 0.00000 0.00042
|
|
16 8D-1 0.00000 0.00351 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 -0.00054 0.00081 0.00000
|
|
20 9D+1 0.00496 0.00000 0.00000 0.00000 0.00060
|
|
21 9D-1 0.00000 0.00496 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 0.00014 0.00007 0.00000
|
|
25 10F+1 0.00215 0.00000 0.00000 0.00000 0.00026
|
|
26 10F-1 0.00000 0.00215 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 N 1S 0.00000 0.00000 -0.01264 -0.00268 0.00000
|
|
32 2S 0.00000 0.00000 0.02605 0.00505 0.00000
|
|
33 3S 0.00000 0.00000 0.00684 0.00122 0.00000
|
|
34 4S 0.00000 0.00000 0.01843 -0.00072 0.00000
|
|
35 5PX 0.04025 0.00000 0.00000 0.00000 0.00483
|
|
36 5PY 0.00000 0.04025 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00945 -0.00599 0.00000
|
|
38 6PX 0.05259 0.00000 0.00000 0.00000 0.00632
|
|
39 6PY 0.00000 0.05259 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.01168 -0.00710 0.00000
|
|
41 7PX 0.03393 0.00000 0.00000 0.00000 0.00408
|
|
42 7PY 0.00000 0.03393 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00921 -0.00306 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00015 0.00051 0.00000
|
|
45 8D+1 -0.00287 0.00000 0.00000 0.00000 -0.00034
|
|
46 8D-1 0.00000 -0.00287 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00030 0.00070 0.00000
|
|
50 9D+1 -0.00534 0.00000 0.00000 0.00000 -0.00064
|
|
51 9D-1 0.00000 -0.00534 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00009 -0.00013 0.00000
|
|
55 10F+1 0.00101 0.00000 0.00000 0.00000 0.00012
|
|
56 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 -0.00864 0.00215 0.00000
|
|
62 2S 0.00000 0.00000 -0.01123 0.00088 0.00000
|
|
63 3S 0.00000 0.00000 -0.00021 -0.00020 0.00000
|
|
64 4PX 0.00054 0.00000 0.00000 0.00000 0.00007
|
|
65 4PY 0.00000 0.00054 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.00090 0.00016 0.00000
|
|
67 5PX 0.00188 0.00000 0.00000 0.00000 0.00023
|
|
68 5PY 0.00000 0.00188 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 -0.00090 -0.00068 0.00000
|
|
70 6D 0 0.00000 0.00000 -0.00019 -0.00012 0.00000
|
|
71 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00042
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00106
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
21 9D-1 0.00060 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 -0.00003 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
26 10F-1 0.00026 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 N 1S 0.00000 0.00000 0.00000 -0.00350 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00882 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00230 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00298 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00683
|
|
36 5PY 0.00483 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00893
|
|
39 6PY 0.00632 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00576
|
|
42 7PY 0.00408 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00104 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
46 8D-1 -0.00034 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00091
|
|
51 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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72 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00003
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.03445
|
|
62 2S 0.04972 0.07814
|
|
63 3S 0.01030 0.01760 0.00547
|
|
64 4PX 0.00000 0.00000 0.00000 0.00001
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
66 4PZ 0.00359 0.00535 0.00112 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
69 5PZ 0.00485 0.00980 0.00249 0.00000 0.00000
|
|
70 6D 0 0.00110 0.00212 0.00055 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00038
|
|
67 5PX 0.00000 0.00012
|
|
68 5PY 0.00000 0.00000 0.00012
|
|
69 5PZ 0.00059 0.00000 0.00000 0.00192
|
|
70 6D 0 0.00013 0.00000 0.00000 0.00039 0.00008
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98742
|
|
2 2S -0.01981 0.41620
|
|
3 3S 0.02265 0.07032 0.02424
|
|
4 4S -0.00863 0.12403 0.01735 0.07942
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09200
|
|
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 0.07591
|
|
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 0.01628
|
|
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 N 1S 0.00000 -0.00192 -0.00007 -0.00140 0.00000
|
|
32 2S -0.00174 0.02431 0.00240 0.01763 0.00000
|
|
33 3S -0.00004 0.00300 0.00019 0.00249 0.00000
|
|
34 4S 0.00138 -0.03133 -0.00489 0.00432 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00234
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00037 0.02227 0.00336 -0.00010 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01596
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00849 0.07960 0.01626 -0.00093 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01310
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00501 0.05278 0.00975 -0.00749 0.00000
|
|
44 8D 0 -0.00010 0.00114 0.00036 0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00169 0.00528 0.00174 -0.00004 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00398
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00011 0.00014 0.00013 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.00045 0.02615 0.00255 0.01837 0.00000
|
|
62 2S -0.00212 0.04803 0.00635 0.05239 0.00000
|
|
63 3S -0.00028 0.00354 0.00026 0.01499 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ -0.00010 0.00213 0.00039 0.00070 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00086
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00140 -0.00554 -0.00115 0.00169 0.00000
|
|
70 6D 0 0.00000 -0.00021 -0.00011 0.00005 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.09200
|
|
7 5PZ 0.00000 0.14691
|
|
8 6PX 0.00000 0.00000 0.16748
|
|
9 6PY 0.07591 0.00000 0.00000 0.16748
|
|
10 6PZ 0.00000 0.07745 0.00000 0.00000 0.11660
|
|
11 7PX 0.00000 0.00000 0.06674 0.00000 0.00000
|
|
12 7PY 0.01628 0.00000 0.00000 0.06674 0.00000
|
|
13 7PZ 0.00000 0.00314 0.00000 0.00000 0.01147
|
|
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 N 1S 0.00000 -0.00048 0.00000 0.00000 -0.00335
|
|
32 2S 0.00000 0.01650 0.00000 0.00000 0.03001
|
|
33 3S 0.00000 0.00208 0.00000 0.00000 0.00525
|
|
34 4S 0.00000 0.00013 0.00000 0.00000 0.00251
|
|
35 5PX 0.00000 0.00000 0.01393 0.00000 0.00000
|
|
36 5PY 0.00234 0.00000 0.00000 0.01393 0.00000
|
|
37 5PZ 0.00000 0.01550 0.00000 0.00000 0.01620
|
|
38 6PX 0.00000 0.00000 0.05832 0.00000 0.00000
|
|
39 6PY 0.01596 0.00000 0.00000 0.05832 0.00000
|
|
40 6PZ 0.00000 0.04380 0.00000 0.00000 0.03605
|
|
41 7PX 0.00000 0.00000 0.05390 0.00000 0.00000
|
|
42 7PY 0.01310 0.00000 0.00000 0.05390 0.00000
|
|
43 7PZ 0.00000 0.00489 0.00000 0.00000 0.00319
|
|
44 8D 0 0.00000 0.00190 0.00000 0.00000 0.00048
|
|
45 8D+1 0.00000 0.00000 0.00126 0.00000 0.00000
|
|
46 8D-1 0.00052 0.00000 0.00000 0.00126 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00320 0.00000 0.00000 -0.00001
|
|
50 9D+1 0.00000 0.00000 0.00881 0.00000 0.00000
|
|
51 9D-1 0.00398 0.00000 0.00000 0.00881 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00077 0.00000 0.00000 -0.00005
|
|
55 10F+1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
56 10F-1 0.00054 0.00000 0.00000 0.00057 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.01153 0.00000 0.00000 0.03505
|
|
62 2S 0.00000 0.03002 0.00000 0.00000 0.07413
|
|
63 3S 0.00000 0.00282 0.00000 0.00000 0.00874
|
|
64 4PX 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
65 4PY 0.00008 0.00000 0.00000 0.00033 0.00000
|
|
66 4PZ 0.00000 0.00232 0.00000 0.00000 0.00228
|
|
67 5PX 0.00000 0.00000 0.00290 0.00000 0.00000
|
|
68 5PY 0.00086 0.00000 0.00000 0.00290 0.00000
|
|
69 5PZ 0.00000 0.00604 0.00000 0.00000 0.00487
|
|
70 6D 0 0.00000 0.00151 0.00000 0.00000 0.00017
|
|
71 6D+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
72 6D-1 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.05847
|
|
12 7PY 0.00000 0.05847
|
|
13 7PZ 0.00000 0.00000 0.01040
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00185
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
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 0.00086 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
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 N 1S 0.00000 0.00000 -0.00238 -0.00026 0.00000
|
|
32 2S 0.00000 0.00000 0.02843 0.00210 0.00000
|
|
33 3S 0.00000 0.00000 0.00469 0.00051 0.00000
|
|
34 4S 0.00000 0.00000 0.02299 -0.00009 0.00000
|
|
35 5PX 0.00699 0.00000 0.00000 0.00000 0.00090
|
|
36 5PY 0.00000 0.00699 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.00012 0.00290 0.00000
|
|
38 6PX 0.03381 0.00000 0.00000 0.00000 0.00293
|
|
39 6PY 0.00000 0.03381 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00045 0.00283 0.00000
|
|
41 7PX 0.04660 0.00000 0.00000 0.00000 0.00097
|
|
42 7PY 0.00000 0.04660 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00413 -0.00025 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00001 0.00024 0.00000
|
|
45 8D+1 0.00023 0.00000 0.00000 0.00000 0.00015
|
|
46 8D-1 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00009 0.00002 0.00000
|
|
50 9D+1 0.00242 0.00000 0.00000 0.00000 0.00042
|
|
51 9D-1 0.00000 0.00242 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
55 10F+1 0.00004 0.00000 0.00000 0.00000 0.00008
|
|
56 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00583 0.00111 0.00000
|
|
62 2S 0.00000 0.00000 0.01344 0.00026 0.00000
|
|
63 3S 0.00000 0.00000 0.00022 -0.00001 0.00000
|
|
64 4PX 0.00015 0.00000 0.00000 0.00000 -0.00002
|
|
65 4PY 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.00002 0.00011 0.00000
|
|
67 5PX 0.00172 0.00000 0.00000 0.00000 -0.00011
|
|
68 5PY 0.00000 0.00172 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 -0.00021 -0.00006 0.00000
|
|
70 6D 0 0.00000 0.00000 -0.00002 -0.00004 0.00000
|
|
71 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00084
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00212
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00169
|
|
21 9D-1 0.00063 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 N 1S 0.00000 0.00000 0.00000 -0.00116 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00855 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00310
|
|
36 5PY 0.00090 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00972
|
|
39 6PY 0.00293 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00522
|
|
42 7PY 0.00097 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
46 8D-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
51 9D-1 0.00042 0.00000 0.00000 0.00000 0.00000
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56 10F-1 0.00007
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.06891
|
|
62 2S 0.07023 0.15628
|
|
63 3S 0.00770 0.02776 0.01093
|
|
64 4PX 0.00000 0.00000 0.00000 0.00002
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00076
|
|
67 5PX 0.00000 0.00024
|
|
68 5PY 0.00000 0.00000 0.00024
|
|
69 5PZ 0.00072 0.00000 0.00000 0.00384
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96390 0.98195 0.98195 0.00000
|
|
2 2S 0.82010 0.41005 0.41005 0.00000
|
|
3 3S 0.17208 0.08604 0.08604 0.00000
|
|
4 4S 0.31484 0.15742 0.15742 0.00000
|
|
5 5PX 0.22156 0.11078 0.11078 0.00000
|
|
6 5PY 0.22156 0.11078 0.11078 0.00000
|
|
7 5PZ 0.37000 0.18500 0.18500 0.00000
|
|
8 6PX 0.45013 0.22506 0.22506 0.00000
|
|
9 6PY 0.45013 0.22506 0.22506 0.00000
|
|
10 6PZ 0.42104 0.21052 0.21052 0.00000
|
|
11 7PX 0.23345 0.11672 0.11672 0.00000
|
|
12 7PY 0.23345 0.11672 0.11672 0.00000
|
|
13 7PZ 0.10251 0.05125 0.05125 0.00000
|
|
14 8D 0 0.01211 0.00605 0.00605 0.00000
|
|
15 8D+1 0.00679 0.00340 0.00340 0.00000
|
|
16 8D-1 0.00679 0.00340 0.00340 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.02246 0.01123 0.01123 0.00000
|
|
20 9D+1 0.02062 0.01031 0.01031 0.00000
|
|
21 9D-1 0.02062 0.01031 0.01031 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00165 0.00082 0.00082 0.00000
|
|
25 10F+1 0.00532 0.00266 0.00266 0.00000
|
|
26 10F-1 0.00532 0.00266 0.00266 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 1.96434 0.98217 0.98217 0.00000
|
|
32 2S 0.97917 0.48958 0.48958 0.00000
|
|
33 3S 0.22080 0.11040 0.11040 0.00000
|
|
34 4S 0.46210 0.23105 0.23105 0.00000
|
|
35 5PX 0.24818 0.12409 0.12409 0.00000
|
|
36 5PY 0.24818 0.12409 0.12409 0.00000
|
|
37 5PZ 0.41001 0.20500 0.20500 0.00000
|
|
38 6PX 0.48249 0.24124 0.24124 0.00000
|
|
39 6PY 0.48249 0.24124 0.24124 0.00000
|
|
40 6PZ 0.67773 0.33887 0.33887 0.00000
|
|
41 7PX 0.30122 0.15061 0.15061 0.00000
|
|
42 7PY 0.30122 0.15061 0.15061 0.00000
|
|
43 7PZ 0.28369 0.14184 0.14184 0.00000
|
|
44 8D 0 0.00555 0.00278 0.00278 0.00000
|
|
45 8D+1 0.00355 0.00177 0.00177 0.00000
|
|
46 8D-1 0.00355 0.00177 0.00177 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00927 0.00464 0.00464 0.00000
|
|
50 9D+1 0.01884 0.00942 0.00942 0.00000
|
|
51 9D-1 0.01884 0.00942 0.00942 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00091 0.00046 0.00046 0.00000
|
|
55 10F+1 0.00135 0.00067 0.00067 0.00000
|
|
56 10F-1 0.00135 0.00067 0.00067 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.24888 0.12444 0.12444 0.00000
|
|
62 2S 0.45603 0.22802 0.22802 0.00000
|
|
63 3S 0.06795 0.03398 0.03398 0.00000
|
|
64 4PX 0.00060 0.00030 0.00030 0.00000
|
|
65 4PY 0.00060 0.00030 0.00030 0.00000
|
|
66 4PZ 0.00899 0.00449 0.00449 0.00000
|
|
67 5PX 0.00596 0.00298 0.00298 0.00000
|
|
68 5PY 0.00596 0.00298 0.00298 0.00000
|
|
69 5PZ 0.00274 0.00137 0.00137 0.00000
|
|
70 6D 0 0.00114 0.00057 0.00057 0.00000
|
|
71 6D+1 -0.00006 -0.00003 -0.00003 0.00000
|
|
72 6D-1 -0.00006 -0.00003 -0.00003 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 4.662748 1.024676 0.389012
|
|
2 N 1.024676 6.144830 -0.044676
|
|
3 H 0.389012 -0.044676 0.454395
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 N 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.076437 0.000000
|
|
2 N -0.124831 0.000000
|
|
3 H 0.201268 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.124831 0.000000
|
|
2 N -0.124831 0.000000
|
|
Electronic spatial extent (au): <R**2>= 49.4579
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -3.2559 Tot= 3.2559
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.8795 YY= -11.8795 ZZ= -9.4890
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7968 YY= -0.7968 ZZ= 1.5937
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9223 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3450 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.3450 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.9358 YYYY= -11.9358 ZZZZ= -34.4266 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.9786 XXZZ= -8.9701 YYZZ= -8.9701
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.394391696004D+01 E-N=-2.653996877907D+02 KE= 9.271080784089D+01
|
|
Symmetry A1 KE= 8.731856356696D+01
|
|
Symmetry A2 KE= 5.263973781761D-51
|
|
Symmetry B1 KE= 2.696122136966D+00
|
|
Symmetry B2 KE= 2.696122136966D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.597476 22.126988
|
|
2 O -11.290078 16.008335
|
|
3 O -1.236089 2.254788
|
|
4 O -0.811221 1.286765
|
|
5 O -0.580876 1.982407
|
|
6 O -0.495991 1.348061
|
|
7 O -0.495991 1.348061
|
|
8 V 0.141823 0.474184
|
|
9 V 0.167354 1.143444
|
|
10 V 0.167354 1.143444
|
|
11 V 0.240751 0.656832
|
|
12 V 0.446488 1.094945
|
|
13 V 0.446488 1.094945
|
|
14 V 0.475582 0.871170
|
|
15 V 0.564723 1.637551
|
|
16 V 0.621760 0.906096
|
|
17 V 0.714633 1.615046
|
|
18 V 0.714633 1.615046
|
|
19 V 0.810446 1.097980
|
|
20 V 0.810446 1.097980
|
|
21 V 0.864661 1.230069
|
|
22 V 0.864661 1.230069
|
|
23 V 0.979801 2.178360
|
|
24 V 1.194747 2.434020
|
|
25 V 1.386659 1.846064
|
|
26 V 1.386659 1.846064
|
|
27 V 1.420528 1.753597
|
|
28 V 1.420528 1.753597
|
|
29 V 1.606351 2.596613
|
|
30 V 1.768515 3.438069
|
|
31 V 1.923706 2.583908
|
|
32 V 1.923706 2.583908
|
|
33 V 2.076478 4.099787
|
|
34 V 2.333907 4.954298
|
|
35 V 2.333907 4.954298
|
|
36 V 2.489357 3.752231
|
|
37 V 2.856978 4.596803
|
|
38 V 2.929021 3.411552
|
|
39 V 2.929021 3.411552
|
|
40 V 2.929473 3.440430
|
|
41 V 2.929473 3.440430
|
|
42 V 3.038435 3.953175
|
|
43 V 3.038435 3.953175
|
|
44 V 3.230315 4.350626
|
|
45 V 3.230315 4.350626
|
|
46 V 3.449369 5.726813
|
|
47 V 3.449369 5.726813
|
|
48 V 3.468090 5.122711
|
|
49 V 3.575508 5.808154
|
|
50 V 3.575508 5.808154
|
|
51 V 3.834569 4.336043
|
|
52 V 3.834569 4.336043
|
|
53 V 4.040983 6.905728
|
|
54 V 4.314545 5.092666
|
|
55 V 4.314545 5.092666
|
|
56 V 4.325375 4.982328
|
|
57 V 4.325375 4.982328
|
|
58 V 4.375083 5.785879
|
|
59 V 4.924044 6.600769
|
|
60 V 4.924044 6.600769
|
|
61 V 4.962858 6.238032
|
|
62 V 4.962858 6.238032
|
|
63 V 5.048114 5.840891
|
|
64 V 5.048114 5.840891
|
|
65 V 5.095222 8.049170
|
|
66 V 5.454669 6.792001
|
|
67 V 5.673230 6.823194
|
|
68 V 5.673230 6.823194
|
|
69 V 6.143587 9.822405
|
|
70 V 6.630697 7.875975
|
|
71 V 6.630697 7.875975
|
|
72 V 6.897693 11.531380
|
|
73 V 8.702180 19.970711
|
|
74 V 15.271808 35.795467
|
|
Total kinetic energy from orbitals= 9.271080784089D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 03:39:28 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\C1H1N1\LOOS\27-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1,
|
|
1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State
|
|
=1-SG\HF=-92.9082451\MP2=-93.2531289\MP3=-93.2525039\PUHF=-92.9082451\
|
|
PMP2-0=-93.2531289\MP4SDQ=-93.2583735\CCSD=-93.2572452\CCSD(T)=-93.275
|
|
0684\RMSD=6.735e-09\PG=C*V [C*(H1C1N1)]\\@
|
|
|
|
|
|
IT MATTERS NOT HOW DEEP YOU PLOW,
|
|
BUT HOW LONG YOU STAY IN THE FURROW.
|
|
Job cpu time: 0 days 0 hours 1 minutes 43.9 seconds.
|
|
File lengths (MBytes): RWF= 122 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 03:39:28 2019.
|