5537 lines
364 KiB
Plaintext
5537 lines
364 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH2.inp
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Output=NH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130988.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130989.
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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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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=1,7=10,11=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 Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.8
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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 = 2
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N
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H 1 RBH
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H 1 RBH 2 HBH
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Variables:
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RBH 1.03128
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HBH 101.91771
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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= 14 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250
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NucSpn= 2 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.031285
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3 1 0 1.009056 0.000000 -0.212967
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 N 0.000000
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2 H 1.031285 0.000000
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3 H 1.031285 1.601985 0.000000
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Stoichiometry H2N(2)
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Framework group C2V[C2(N),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.144352
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2 1 0 0.000000 0.800992 -0.505232
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3 1 0 0.000000 -0.800992 -0.505232
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---------------------------------------------------------------------
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Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
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Leave Link 202 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
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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 N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
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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 N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
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0.1293000000D+01 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268
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0.1787000000D+00 0.1000000000D+01
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Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.272785701268
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0.5760000000D-01 0.1000000000D+01
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Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.272785701268
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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 N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.272785701268
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0.5550000000D+00 0.1000000000D+01
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Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.272785701268
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0.1725000000D+00 0.1000000000D+01
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Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.272785701268
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0.4910000000D-01 0.1000000000D+01
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Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.272785701268
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0.1654000000D+01 0.1000000000D+01
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Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.272785701268
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0.4690000000D+00 0.1000000000D+01
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Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.272785701268
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0.1510000000D+00 0.1000000000D+01
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Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.272785701268
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0.1093000000D+01 0.1000000000D+01
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Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.272785701268
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0.3640000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.513656383558 -0.954749954440
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.513656383558 -0.954749954440
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.513656383558 -0.954749954440
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.513656383558 -0.954749954440
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0.2526000000D-01 0.1000000000D+01
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Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.513656383558 -0.954749954440
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.513656383558 -0.954749954440
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.513656383558 -0.954749954440
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0.1020000000D+00 0.1000000000D+01
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Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.513656383558 -0.954749954440
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0.1057000000D+01 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.513656383558 -0.954749954440
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0.2470000000D+00 0.1000000000D+01
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Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.513656383558 -0.954749954440
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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 25 S 1 bf 71 - 71 0.000000000000 -1.513656383558 -0.954749954440
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.513656383558 -0.954749954440
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.513656383558 -0.954749954440
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.513656383558 -0.954749954440
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.513656383558 -0.954749954440
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.513656383558 -0.954749954440
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.513656383558 -0.954749954440
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.513656383558 -0.954749954440
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0.2470000000D+00 0.1000000000D+01
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There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 18 symmetry adapted basis functions of B1 symmetry.
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There are 27 symmetry adapted basis functions of B2 symmetry.
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92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 7.5140656681 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 92 RedAO= T EigKep= 4.67D-04 NBF= 35 12 18 27
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
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Leave Link 302 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.6
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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 Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -55.5918564118041
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
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(B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1)
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(A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1)
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(B2) (B2) (A1) (A2) (A1) (A2) (B1) (A1) (A1) (B1)
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(B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1)
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(B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1)
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(B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1)
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(A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1)
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(B2) (A1) (A2) (B2) (A1) (B2) (A1)
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The electronic state of the initial guess is 2-B1.
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Leave Link 401 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.9
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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=11550618.
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IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456
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LenX= 13417043456 LenY= 13417031990
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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= 4278 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= -55.5440632368527
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DIIS: error= 3.18D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -55.5440632368527 IErMin= 1 ErrMin= 3.18D-02
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ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01
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IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-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= 0.147 Goal= None Shift= 0.000
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GapD= 0.147 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
|
|
RMSDP=1.60D-03 MaxDP=4.12D-02 OVMax= 8.01D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -55.5632018566064 Delta-E= -0.019138619754 Rises=F Damp=T
|
|
DIIS: error= 1.35D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -55.5632018566064 IErMin= 2 ErrMin= 1.35D-02
|
|
ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 1.08D-01
|
|
IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01
|
|
Coeff-Com: -0.590D+00 0.159D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.510D+00 0.151D+01
|
|
Gap= 0.161 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-03 MaxDP=4.37D-02 DE=-1.91D-02 OVMax= 1.42D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -55.5795485998996 Delta-E= -0.016346743293 Rises=F Damp=F
|
|
DIIS: error= 1.37D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -55.5795485998996 IErMin= 2 ErrMin= 1.35D-02
|
|
ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 2.37D-02
|
|
IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
|
|
Coeff-Com: -0.257D+00 0.473D+00 0.784D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.222D+00 0.408D+00 0.813D+00
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
|
RMSDP=9.27D-04 MaxDP=5.49D-02 DE=-1.63D-02 OVMax= 8.99D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -55.5822527857379 Delta-E= -0.002704185838 Rises=F Damp=F
|
|
DIIS: error= 2.50D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -55.5822527857379 IErMin= 4 ErrMin= 2.50D-03
|
|
ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 2.15D-03
|
|
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02
|
|
Coeff-Com: -0.597D-01 0.985D-01 0.301D+00 0.660D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00
|
|
Coeff: -0.582D-01 0.960D-01 0.297D+00 0.665D+00
|
|
Gap= 0.145 Goal= None Shift= 0.000
|
|
RMSDP=4.17D-04 MaxDP=2.31D-02 DE=-2.70D-03 OVMax= 2.69D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -55.5825534861000 Delta-E= -0.000300700362 Rises=F Damp=F
|
|
DIIS: error= 3.77D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -55.5825534861000 IErMin= 5 ErrMin= 3.77D-04
|
|
ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 1.75D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
|
|
Coeff-Com: 0.322D-02-0.747D-02-0.137D-02 0.765D-01 0.929D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.340D-01 0.966D+00
|
|
Coeff: 0.321D-02-0.744D-02-0.136D-02 0.764D-01 0.929D+00
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=1.24D-04 MaxDP=4.94D-03 DE=-3.01D-04 OVMax= 4.16D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -55.5825622959956 Delta-E= -0.000008809896 Rises=F Damp=F
|
|
DIIS: error= 1.44D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -55.5825622959956 IErMin= 6 ErrMin= 1.44D-04
|
|
ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 4.83D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
|
|
Coeff-Com: 0.313D-02-0.525D-02-0.214D-01-0.743D-01 0.554D-01 0.104D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.313D-02-0.524D-02-0.214D-01-0.742D-01 0.553D-01 0.104D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=3.88D-05 MaxDP=1.55D-03 DE=-8.81D-06 OVMax= 1.10D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -55.5825636339375 Delta-E= -0.000001337942 Rises=F Damp=F
|
|
DIIS: error= 3.24D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -55.5825636339375 IErMin= 7 ErrMin= 3.24D-05
|
|
ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 6.24D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01
|
|
Coeff: 0.111D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=6.17D-06 MaxDP=3.07D-04 DE=-1.34D-06 OVMax= 2.01D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -55.5825636987969 Delta-E= -0.000000064859 Rises=F Damp=F
|
|
DIIS: error= 6.92D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -55.5825636987969 IErMin= 8 ErrMin= 6.92D-06
|
|
ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.22D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01
|
|
Coeff-Com: -0.136D+00 0.115D+01
|
|
Coeff: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01
|
|
Coeff: -0.136D+00 0.115D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=9.64D-07 MaxDP=4.66D-05 DE=-6.49D-08 OVMax= 4.87D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -55.5825637020782 Delta-E= -0.000000003281 Rises=F Damp=F
|
|
DIIS: error= 2.49D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -55.5825637020782 IErMin= 9 ErrMin= 2.49D-06
|
|
ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.13D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02
|
|
Coeff-Com: -0.465D-01-0.163D+00 0.120D+01
|
|
Coeff: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02
|
|
Coeff: -0.465D-01-0.163D+00 0.120D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=1.56D-07 MaxDP=5.44D-06 DE=-3.28D-09 OVMax= 1.04D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -55.5825637022562 Delta-E= -0.000000000178 Rises=F Damp=F
|
|
DIIS: error= 3.78D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -55.5825637022562 IErMin=10 ErrMin= 3.78D-07
|
|
ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 8.13D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03
|
|
Coeff-Com: 0.150D-01 0.305D-01-0.440D+00 0.140D+01
|
|
Coeff: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03
|
|
Coeff: 0.150D-01 0.305D-01-0.440D+00 0.140D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=2.15D-08 MaxDP=8.26D-07 DE=-1.78D-10 OVMax= 2.07D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -55.5825637022633 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 4.29D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -55.5825637022633 IErMin=11 ErrMin= 4.29D-08
|
|
ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 2.96D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03
|
|
Coeff-Com: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01
|
|
Coeff: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03
|
|
Coeff: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=4.18D-09 MaxDP=9.67D-08 DE=-7.05D-12 OVMax= 2.69D-07
|
|
|
|
SCF Done: E(ROHF) = -55.5825637023 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.42D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.548489405549D+01 PE=-1.455649904841D+02 EE= 2.698346705824D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 08:28:48 2019, MaxMem= 13421772800 cpu: 20.2
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 2.53D-02 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 1.78D-04
|
|
Largest core mixing into a valence orbital is 2.46D-05
|
|
Largest valence mixing into a core orbital is 2.02D-04
|
|
Largest core mixing into a valence orbital is 4.21D-05
|
|
Range of M.O.s used for correlation: 2 92
|
|
NBasis= 92 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.16759305D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.15824152D+02
|
|
|
|
Singles contribution to E2= -0.3143026548D-02
|
|
Leave Link 801 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 7.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421363832
|
|
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
|
|
LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0
|
|
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560
|
|
LnScr1= 2621440 LExtra= 0 Total= 6915784
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 13421363832
|
|
LASXX= 282662 LTotXX= 282662 LenRXX= 551878
|
|
LTotAB= 269216 MaxLAS= 1034670 LenRXY= 0
|
|
NonZer= 834540 LenScr= 1769472 LnRSAI= 1034670
|
|
LnScr1= 2162688 LExtra= 0 Total= 5518708
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8356111487D-02 E2= -0.2864768297D-01
|
|
alpha-beta T2 = 0.4110952407D-01 E2= -0.1501359426D+00
|
|
beta-beta T2 = 0.3716065820D-02 E2= -0.1250522340D-01
|
|
ANorm= 0.1026984377D+01
|
|
E2 = -0.1944318756D+00 EUMP2 = -0.55776995577826D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.55582563702D+02 E(PMP2)= -0.55776995578D+02
|
|
Leave Link 804 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 12.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003.
|
|
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= 4278 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.18829248D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.6997694D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1906425717
|
|
E3= -0.14986529D-01 EROMP3= -0.55791982107D+02
|
|
E4(SDQ)= -0.11996294D-02 ROMP4(SDQ)= -0.55793181736D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.19056524 E(Corr)= -55.773128943
|
|
NORM(A)= 0.10256817D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.4178285D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1934099293
|
|
DE(Corr)= -0.20524965 E(CORR)= -55.787813353 Delta=-1.47D-02
|
|
NORM(A)= 0.10265509D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2271696D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2008182138
|
|
DE(Corr)= -0.20601712 E(CORR)= -55.788580825 Delta=-7.67D-04
|
|
NORM(A)= 0.10293617D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.4213030D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2131559789
|
|
DE(Corr)= -0.20794417 E(CORR)= -55.790507870 Delta=-1.93D-03
|
|
NORM(A)= 0.10354690D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.7375798D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2104041379
|
|
DE(Corr)= -0.21148677 E(CORR)= -55.794050471 Delta=-3.54D-03
|
|
NORM(A)= 0.10341083D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.2391576D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2108865365
|
|
DE(Corr)= -0.21074149 E(CORR)= -55.793305189 Delta= 7.45D-04
|
|
NORM(A)= 0.10343894D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.7022275D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2108838419
|
|
DE(Corr)= -0.21088308 E(CORR)= -55.793446779 Delta=-1.42D-04
|
|
NORM(A)= 0.10343931D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.9223773D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2108833249
|
|
DE(Corr)= -0.21088552 E(CORR)= -55.793449225 Delta=-2.45D-06
|
|
NORM(A)= 0.10343886D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.0344660D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2108832070
|
|
DE(Corr)= -0.21088283 E(CORR)= -55.793446537 Delta= 2.69D-06
|
|
NORM(A)= 0.10343884D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.7750161D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2108835088
|
|
DE(Corr)= -0.21088323 E(CORR)= -55.793446928 Delta=-3.92D-07
|
|
NORM(A)= 0.10343886D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.0500154D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2108835284
|
|
DE(Corr)= -0.21088339 E(CORR)= -55.793447089 Delta=-1.60D-07
|
|
NORM(A)= 0.10343888D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 9.4024020D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2108835128
|
|
DE(Corr)= -0.21088349 E(CORR)= -55.793447196 Delta=-1.08D-07
|
|
NORM(A)= 0.10343888D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.4418724D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2108834983
|
|
DE(Corr)= -0.21088349 E(CORR)= -55.793447193 Delta= 3.23D-09
|
|
NORM(A)= 0.10343888D+01
|
|
CI/CC converged in 13 iterations to DelEn= 3.23D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.45D-02
|
|
Time for triples= 5162.74 seconds.
|
|
T4(CCSD)= -0.64657654D-02
|
|
T5(CCSD)= 0.11895092D-03
|
|
CCSD(T)= -0.55799794008D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:32:47 2019, MaxMem= 13421772800 cpu: 5494.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
|
|
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1)
|
|
(B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1)
|
|
(B2) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (A1) (B1)
|
|
(B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1)
|
|
(B2) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1)
|
|
(B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1)
|
|
(A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1)
|
|
(B2) (A2) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state is 2-B1.
|
|
Alpha occ. eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456
|
|
Alpha virt. eigenvalues -- 0.02855 0.04742 0.12238 0.12256 0.15531
|
|
Alpha virt. eigenvalues -- 0.16541 0.21617 0.23191 0.25372 0.28149
|
|
Alpha virt. eigenvalues -- 0.28166 0.36166 0.41728 0.44828 0.48360
|
|
Alpha virt. eigenvalues -- 0.50176 0.53792 0.57156 0.57712 0.74216
|
|
Alpha virt. eigenvalues -- 0.76890 0.79817 0.80459 0.85275 0.89169
|
|
Alpha virt. eigenvalues -- 0.90611 0.90727 1.00168 1.00312 1.00869
|
|
Alpha virt. eigenvalues -- 1.06805 1.10053 1.13331 1.14240 1.29583
|
|
Alpha virt. eigenvalues -- 1.30278 1.37284 1.40494 1.66028 1.66788
|
|
Alpha virt. eigenvalues -- 1.71215 1.74370 1.76145 1.84236 1.89524
|
|
Alpha virt. eigenvalues -- 2.00759 2.01990 2.10317 2.12109 2.22233
|
|
Alpha virt. eigenvalues -- 2.33380 2.35040 2.44518 3.28355 3.32195
|
|
Alpha virt. eigenvalues -- 3.56005 3.92780 3.96815 3.99539 4.00081
|
|
Alpha virt. eigenvalues -- 4.07012 4.14266 4.17529 4.22898 4.30312
|
|
Alpha virt. eigenvalues -- 4.40530 4.52176 4.64308 4.67840 4.80047
|
|
Alpha virt. eigenvalues -- 4.87528 4.96058 5.04465 5.12301 5.22402
|
|
Alpha virt. eigenvalues -- 5.25573 5.37640 5.46984 5.87134 5.91769
|
|
Alpha virt. eigenvalues -- 5.95505 6.05280 6.06863 6.47231 6.49333
|
|
Alpha virt. eigenvalues -- 7.55958 14.53011
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456
|
|
1 1 N 1S 0.97786 -0.18892 0.00000 -0.07832 0.00000
|
|
2 2S -0.00938 0.46640 0.00000 0.21648 0.00000
|
|
3 3S 0.04209 0.11929 0.00000 0.06063 0.00000
|
|
4 4S 0.00184 0.29864 0.00000 0.31783 0.00000
|
|
5 5S 0.00026 0.02699 0.00000 0.07189 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.34484
|
|
7 6PY 0.00000 0.00000 0.25662 0.00000 0.00000
|
|
8 6PZ -0.00233 -0.05727 0.00000 0.28393 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.46399
|
|
10 7PY 0.00000 0.00000 0.31390 0.00000 0.00000
|
|
11 7PZ 0.00169 -0.08521 0.00000 0.36083 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.32756
|
|
13 8PY 0.00000 0.00000 0.18576 0.00000 0.00000
|
|
14 8PZ 0.00021 -0.02980 0.00000 0.23699 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02845
|
|
16 9PY 0.00000 0.00000 0.01282 0.00000 0.00000
|
|
17 9PZ -0.00007 -0.00151 0.00000 0.02073 0.00000
|
|
18 10D 0 0.00012 0.00242 0.00000 -0.00761 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00796
|
|
20 10D-1 0.00000 0.00000 -0.01690 0.00000 0.00000
|
|
21 10D+2 -0.00029 -0.00596 0.00000 0.00439 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00013 0.00565 0.00000 -0.01686 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01669
|
|
25 11D-1 0.00000 0.00000 -0.03180 0.00000 0.00000
|
|
26 11D+2 0.00038 -0.01355 0.00000 0.00306 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00011 0.00070 0.00000 -0.00741 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01071
|
|
30 12D-1 0.00000 0.00000 -0.01484 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.00066 0.00000 -0.00346 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00010 0.00117 0.00000 -0.00053 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00283
|
|
35 13F-1 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
36 13F+2 0.00017 0.00308 0.00000 -0.00090 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00169
|
|
39 13F-3 0.00000 0.00000 -0.00095 0.00000 0.00000
|
|
40 14F 0 -0.00012 0.00081 0.00000 0.00027 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00276
|
|
42 14F-1 0.00000 0.00000 0.00512 0.00000 0.00000
|
|
43 14F+2 -0.00033 0.00280 0.00000 0.00168 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00435
|
|
46 14F-3 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
47 2 H 1S 0.00042 0.09920 0.14126 -0.07810 0.00000
|
|
48 2S 0.00135 0.09428 0.21323 -0.15139 0.00000
|
|
49 3S -0.00060 -0.01528 0.03478 -0.07300 0.00000
|
|
50 4S 0.00000 -0.00233 -0.00639 -0.00343 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
52 5PY 0.00001 -0.01002 -0.00861 0.00824 0.00000
|
|
53 5PZ -0.00004 0.00707 0.01150 0.00117 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02635
|
|
55 6PY -0.00059 -0.00556 -0.00964 0.01943 0.00000
|
|
56 6PZ 0.00035 0.00095 0.02186 0.00686 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.01037
|
|
58 7PY 0.00005 0.00815 0.01171 0.00152 0.00000
|
|
59 7PZ -0.00019 -0.00833 -0.00371 0.01042 0.00000
|
|
60 8D 0 -0.00009 -0.00006 0.00180 0.00200 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00264
|
|
62 8D-1 0.00030 -0.00207 -0.00547 0.00150 0.00000
|
|
63 8D+2 0.00011 -0.00136 -0.00238 0.00264 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00324
|
|
65 9D 0 -0.00002 -0.00063 0.00248 0.00268 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00506
|
|
67 9D-1 -0.00023 0.00330 -0.00080 -0.00435 0.00000
|
|
68 9D+2 -0.00016 0.00176 0.00160 -0.00068 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00492
|
|
70 3 H 1S 0.00042 0.09920 -0.14126 -0.07810 0.00000
|
|
71 2S 0.00135 0.09428 -0.21323 -0.15139 0.00000
|
|
72 3S -0.00060 -0.01528 -0.03478 -0.07300 0.00000
|
|
73 4S 0.00000 -0.00233 0.00639 -0.00343 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00887
|
|
75 5PY -0.00001 0.01002 -0.00861 -0.00824 0.00000
|
|
76 5PZ -0.00004 0.00707 -0.01150 0.00117 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.02635
|
|
78 6PY 0.00059 0.00556 -0.00964 -0.01943 0.00000
|
|
79 6PZ 0.00035 0.00095 -0.02186 0.00686 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.01037
|
|
81 7PY -0.00005 -0.00815 0.01171 -0.00152 0.00000
|
|
82 7PZ -0.00019 -0.00833 0.00371 0.01042 0.00000
|
|
83 8D 0 -0.00009 -0.00006 -0.00180 0.00200 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00264
|
|
85 8D-1 -0.00030 0.00207 -0.00547 -0.00150 0.00000
|
|
86 8D+2 0.00011 -0.00136 0.00238 0.00264 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00324
|
|
88 9D 0 -0.00002 -0.00063 -0.00248 0.00268 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00506
|
|
90 9D-1 0.00023 -0.00330 -0.00080 0.00435 0.00000
|
|
91 9D+2 -0.00016 0.00176 -0.00160 -0.00068 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00492
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.02855 0.04742 0.12238 0.12256 0.15531
|
|
1 1 N 1S -0.02287 0.00000 0.00092 0.00000 0.05673
|
|
2 2S 0.06376 0.00000 -0.02126 0.00000 -0.14838
|
|
3 3S 0.01064 0.00000 -0.01163 0.00000 -0.06604
|
|
4 4S 1.14494 0.00000 1.44275 0.00000 3.00773
|
|
5 5S 2.50759 0.00000 3.98728 0.00000 6.05628
|
|
6 6PX 0.00000 0.00000 0.00000 -0.07494 0.00000
|
|
7 6PY 0.00000 -0.02803 0.00000 0.00000 0.00000
|
|
8 6PZ -0.02369 0.00000 0.08339 0.00000 0.03185
|
|
9 7PX 0.00000 0.00000 0.00000 -0.06634 0.00000
|
|
10 7PY 0.00000 -0.09446 0.00000 0.00000 0.00000
|
|
11 7PZ -0.08563 0.00000 0.01114 0.00000 -0.10366
|
|
12 8PX 0.00000 0.00000 0.00000 0.19096 0.00000
|
|
13 8PY 0.00000 -0.66629 0.00000 0.00000 0.00000
|
|
14 8PZ -0.43968 0.00000 -0.60406 0.00000 -0.94021
|
|
15 9PX 0.00000 0.00000 0.00000 1.71946 0.00000
|
|
16 9PY 0.00000 -1.27970 0.00000 0.00000 0.00000
|
|
17 9PZ -0.29269 0.00000 -2.11965 0.00000 0.01642
|
|
18 10D 0 -0.00017 0.00000 -0.00035 0.00000 -0.00122
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00067 0.00000
|
|
20 10D-1 0.00000 0.00042 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00120 0.00000 -0.00137 0.00000 0.00293
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00995 0.00000 0.00428 0.00000 0.01683
|
|
24 11D+1 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
25 11D-1 0.00000 0.06113 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.04216 0.00000 -0.02941 0.00000 -0.13646
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.01022 0.00000 0.27398 0.00000 -0.21825
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.32853 0.00000
|
|
30 12D-1 0.00000 0.16627 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.08955 0.00000 -0.11544 0.00000 -0.27132
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00102 0.00000 0.00383 0.00000 0.00126
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00403 0.00000
|
|
35 13F-1 0.00000 -0.00192 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00213 0.00000 0.00242 0.00000 0.00706
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00315 0.00000
|
|
39 13F-3 0.00000 0.00099 0.00000 0.00000 0.00000
|
|
40 14F 0 0.01180 0.00000 -0.01767 0.00000 0.04913
|
|
41 14F+1 0.00000 0.00000 0.00000 0.02672 0.00000
|
|
42 14F-1 0.00000 -0.01127 0.00000 0.00000 0.00000
|
|
43 14F+2 0.02312 0.00000 0.02193 0.00000 0.06256
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.01967 0.00000
|
|
46 14F-3 0.00000 0.01255 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00313 -0.00912 -0.00797 0.00000 0.01905
|
|
48 2S -0.23756 0.22369 -0.29909 0.00000 -0.62699
|
|
49 3S -1.01656 1.45170 -2.05995 0.00000 -2.62461
|
|
50 4S -1.07291 3.75250 -0.69822 0.00000 -1.15499
|
|
51 5PX 0.00000 0.00000 0.00000 0.00123 0.00000
|
|
52 5PY -0.00229 -0.00122 -0.00048 0.00000 0.00866
|
|
53 5PZ 0.00097 -0.00110 -0.00300 0.00000 -0.00424
|
|
54 6PX 0.00000 0.00000 0.00000 -0.04551 0.00000
|
|
55 6PY 0.07016 -0.05983 0.16832 0.00000 0.20467
|
|
56 6PZ -0.06173 0.06143 -0.06782 0.00000 -0.22948
|
|
57 7PX 0.00000 0.00000 0.00000 -0.60807 0.00000
|
|
58 7PY 0.21136 -0.32573 0.37395 0.00000 0.74100
|
|
59 7PZ -0.21506 0.33044 0.04795 0.00000 -1.04294
|
|
60 8D 0 -0.00128 -0.00040 -0.00036 0.00000 -0.00365
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
62 8D-1 0.00406 -0.00414 0.00879 0.00000 0.01406
|
|
63 8D+2 0.00204 -0.00307 0.00799 0.00000 0.00575
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.00179 0.00000
|
|
65 9D 0 -0.00412 0.01298 0.01778 0.00000 -0.03771
|
|
66 9D+1 0.00000 0.00000 0.00000 -0.02896 0.00000
|
|
67 9D-1 0.02115 -0.02986 0.00180 0.00000 0.09259
|
|
68 9D+2 0.01214 -0.00482 0.02834 0.00000 0.03361
|
|
69 9D-2 0.00000 0.00000 0.00000 0.07463 0.00000
|
|
70 3 H 1S 0.00313 0.00912 -0.00797 0.00000 0.01905
|
|
71 2S -0.23756 -0.22369 -0.29909 0.00000 -0.62699
|
|
72 3S -1.01656 -1.45170 -2.05995 0.00000 -2.62461
|
|
73 4S -1.07291 -3.75250 -0.69822 0.00000 -1.15499
|
|
74 5PX 0.00000 0.00000 0.00000 0.00123 0.00000
|
|
75 5PY 0.00229 -0.00122 0.00048 0.00000 -0.00866
|
|
76 5PZ 0.00097 0.00110 -0.00300 0.00000 -0.00424
|
|
77 6PX 0.00000 0.00000 0.00000 -0.04551 0.00000
|
|
78 6PY -0.07016 -0.05983 -0.16832 0.00000 -0.20467
|
|
79 6PZ -0.06173 -0.06143 -0.06782 0.00000 -0.22948
|
|
80 7PX 0.00000 0.00000 0.00000 -0.60807 0.00000
|
|
81 7PY -0.21136 -0.32573 -0.37395 0.00000 -0.74100
|
|
82 7PZ -0.21506 -0.33044 0.04795 0.00000 -1.04294
|
|
83 8D 0 -0.00128 0.00040 -0.00036 0.00000 -0.00365
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
85 8D-1 -0.00406 -0.00414 -0.00879 0.00000 -0.01406
|
|
86 8D+2 0.00204 0.00307 0.00799 0.00000 0.00575
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00179 0.00000
|
|
88 9D 0 -0.00412 -0.01298 0.01778 0.00000 -0.03771
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.02896 0.00000
|
|
90 9D-1 -0.02115 -0.02986 -0.00180 0.00000 -0.09259
|
|
91 9D+2 0.01214 0.00482 0.02834 0.00000 0.03361
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.07463 0.00000
|
|
11 12 13 14 15
|
|
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.16541 0.21617 0.23191 0.25372 0.28149
|
|
1 1 N 1S 0.00000 0.00000 -0.01722 0.00000 0.00123
|
|
2 2S 0.00000 0.00000 0.01354 0.00000 -0.05327
|
|
3 3S 0.00000 0.00000 0.00240 0.00000 -0.04556
|
|
4 4S 0.00000 0.00000 0.09773 0.00000 0.16191
|
|
5 5S 0.00000 0.00000 1.98802 0.00000 4.51150
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.06217 0.11119 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.00879 0.00000 -0.10412
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.03442 -0.02928 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00237 0.00000 -0.16216
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -1.96051 -0.30384 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.80923 0.00000 -2.17106
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -3.94479 0.21844 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.26236 0.00000 -1.90765
|
|
18 10D 0 0.00000 0.00000 0.01079 0.00000 -0.01056
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00797 0.00679 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00853 0.00000 0.00562
|
|
22 10D-2 0.00000 0.00000 0.00000 0.01406 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.08230 0.00000 0.10800
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.15957 0.08127 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.04324 0.00000 -0.05696
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.08905 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.69149 0.00000 0.48726
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.77583 -0.42624 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.58915 0.00000 -0.13420
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.84228 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00236 0.00000 0.00237
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00316 -0.01009 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00140 0.00000 -0.00121
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.01033 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00112 0.00504 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.06177 0.00000 -0.01454
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.05316 0.04163 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.02815 0.00000 0.08433
|
|
44 14F-2 0.00000 0.00000 0.00000 0.12714 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.04692 -0.00654 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.01523 -0.03497 -0.03521 0.00000 -0.01556
|
|
48 2S 0.81719 0.01214 -0.07551 0.00000 -0.70210
|
|
49 3S 4.31225 2.11468 -1.25970 0.00000 -2.32382
|
|
50 4S 3.78772 1.14013 -0.08191 0.00000 -0.35796
|
|
51 5PX 0.00000 0.00000 0.00000 -0.00069 0.00000
|
|
52 5PY -0.01249 -0.00332 -0.00051 0.00000 -0.00830
|
|
53 5PZ 0.00280 0.00789 0.00502 0.00000 -0.00480
|
|
54 6PX 0.00000 0.00000 0.00000 0.21028 0.00000
|
|
55 6PY -0.15744 -0.14673 -0.10670 0.00000 0.24890
|
|
56 6PZ 0.17102 0.15079 -0.17680 0.00000 0.01687
|
|
57 7PX 0.00000 0.00000 0.00000 2.00824 0.00000
|
|
58 7PY -0.51665 -1.78700 -1.16984 0.00000 -0.16370
|
|
59 7PZ 0.75160 1.30767 -0.94413 0.00000 1.26212
|
|
60 8D 0 0.00005 0.00086 -0.00077 0.00000 0.00116
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
62 8D-1 -0.01224 -0.00958 0.00782 0.00000 0.00855
|
|
63 8D+2 -0.01020 -0.00259 -0.00397 0.00000 0.01500
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.00138 0.00000
|
|
65 9D 0 0.02967 0.05429 -0.20598 0.00000 0.11750
|
|
66 9D+1 0.00000 0.00000 0.00000 0.20693 0.00000
|
|
67 9D-1 -0.02130 -0.16635 -0.00623 0.00000 -0.16161
|
|
68 9D+2 0.06205 -0.14692 -0.11235 0.00000 -0.02459
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.22891 0.00000
|
|
70 3 H 1S -0.01523 0.03497 -0.03521 0.00000 -0.01556
|
|
71 2S -0.81719 -0.01214 -0.07551 0.00000 -0.70210
|
|
72 3S -4.31225 -2.11468 -1.25970 0.00000 -2.32382
|
|
73 4S -3.78772 -1.14013 -0.08191 0.00000 -0.35796
|
|
74 5PX 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
75 5PY -0.01249 -0.00332 0.00051 0.00000 0.00830
|
|
76 5PZ -0.00280 -0.00789 0.00502 0.00000 -0.00480
|
|
77 6PX 0.00000 0.00000 0.00000 -0.21028 0.00000
|
|
78 6PY -0.15744 -0.14673 0.10670 0.00000 -0.24890
|
|
79 6PZ -0.17102 -0.15079 -0.17680 0.00000 0.01687
|
|
80 7PX 0.00000 0.00000 0.00000 -2.00824 0.00000
|
|
81 7PY -0.51665 -1.78700 1.16984 0.00000 0.16370
|
|
82 7PZ -0.75160 -1.30767 -0.94413 0.00000 1.26212
|
|
83 8D 0 -0.00005 -0.00086 -0.00077 0.00000 0.00116
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
85 8D-1 -0.01224 -0.00958 -0.00782 0.00000 -0.00855
|
|
86 8D+2 0.01020 0.00259 -0.00397 0.00000 0.01500
|
|
87 8D-2 0.00000 0.00000 0.00000 -0.00138 0.00000
|
|
88 9D 0 -0.02967 -0.05429 -0.20598 0.00000 0.11750
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.20693 0.00000
|
|
90 9D-1 -0.02130 -0.16635 0.00623 0.00000 0.16161
|
|
91 9D+2 -0.06205 0.14692 -0.11235 0.00000 -0.02459
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.22891 0.00000
|
|
16 17 18 19 20
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.28166 0.36166 0.41728 0.44828 0.48360
|
|
1 1 N 1S 0.00000 0.00000 -0.07091 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.24310 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.05198 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 8.60855 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 8.08410 0.00000 0.00000
|
|
6 6PX 0.08208 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.01571 0.00000 -0.16162 0.04531
|
|
8 6PZ 0.00000 0.00000 -0.08043 0.00000 0.00000
|
|
9 7PX 0.09465 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.03488 0.00000 -0.65164 -0.00725
|
|
11 7PZ 0.00000 0.00000 -0.49945 0.00000 0.00000
|
|
12 8PX 2.19840 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -1.10335 0.00000 -4.48609 -3.53928
|
|
14 8PZ 0.00000 0.00000 -1.93583 0.00000 0.00000
|
|
15 9PX 1.47290 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -2.56460 0.00000 -2.42868 -2.23128
|
|
17 9PZ 0.00000 0.00000 -0.88555 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00384 0.00000 0.00000
|
|
19 10D+1 0.01586 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00514 0.00000 -0.00440 0.00604
|
|
21 10D+2 0.00000 0.00000 0.00421 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.02774 0.00000 0.00000
|
|
24 11D+1 -0.11534 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.05786 0.00000 0.35991 0.41351
|
|
26 11D+2 0.00000 0.00000 -0.17472 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.03974 0.00000 0.00000
|
|
29 12D+1 -0.59063 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00799 0.00000 0.20049 2.71633
|
|
31 12D+2 0.00000 0.00000 -0.01117 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00864 0.00000 0.00000
|
|
34 13F+1 -0.00415 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00817 0.00000 -0.01748 0.00470
|
|
36 13F+2 0.00000 0.00000 0.01790 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00743 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00589 0.00000 0.01035 0.00131
|
|
40 14F 0 0.00000 0.00000 0.01344 0.00000 0.00000
|
|
41 14F+1 0.04768 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.12134 0.00000 0.02802 -0.28874
|
|
43 14F+2 0.00000 0.00000 0.01976 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.10854 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.05777 0.00000 0.05145 0.09239
|
|
47 2 H 1S 0.00000 -0.02652 -0.01432 0.01605 -0.08719
|
|
48 2S 0.00000 0.05535 -0.91044 1.14295 1.63786
|
|
49 3S 0.00000 -3.48022 -6.44974 12.20604 6.94924
|
|
50 4S 0.00000 1.02910 -0.94697 2.27500 1.15503
|
|
51 5PX 0.00758 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.00825 -0.01353 0.00104 -0.01908
|
|
53 5PZ 0.00000 -0.00511 0.00822 -0.01188 0.01161
|
|
54 6PX -0.25388 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 0.27123 0.43159 -0.45512 -0.32597
|
|
56 6PZ 0.00000 0.11405 -0.36532 0.49640 0.15307
|
|
57 7PX -1.94303 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 3.86596 2.11270 -4.00324 -1.25292
|
|
59 7PZ 0.00000 1.65542 -1.79158 2.64426 -0.21706
|
|
60 8D 0 0.00000 0.00067 -0.00724 0.00181 -0.00398
|
|
61 8D+1 -0.00142 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 0.01278 0.02216 -0.03329 -0.01688
|
|
63 8D+2 0.00000 -0.00604 0.01162 -0.01915 -0.01316
|
|
64 8D-2 0.00203 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.33058 -0.02314 0.09579 -0.17358
|
|
66 9D+1 -0.19197 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.09295 0.28886 -0.27644 0.21529
|
|
68 9D+2 0.00000 0.37878 0.17448 -0.16843 0.10201
|
|
69 9D-2 0.26206 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.02652 -0.01432 -0.01605 0.08719
|
|
71 2S 0.00000 -0.05535 -0.91044 -1.14295 -1.63786
|
|
72 3S 0.00000 3.48022 -6.44974 -12.20604 -6.94924
|
|
73 4S 0.00000 -1.02910 -0.94697 -2.27500 -1.15503
|
|
74 5PX 0.00758 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 -0.00825 0.01353 0.00104 -0.01908
|
|
76 5PZ 0.00000 0.00511 0.00822 0.01188 -0.01161
|
|
77 6PX -0.25388 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 0.27123 -0.43159 -0.45512 -0.32597
|
|
79 6PZ 0.00000 -0.11405 -0.36532 -0.49640 -0.15307
|
|
80 7PX -1.94303 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 3.86596 -2.11270 -4.00324 -1.25292
|
|
82 7PZ 0.00000 -1.65542 -1.79158 -2.64426 0.21706
|
|
83 8D 0 0.00000 -0.00067 -0.00724 -0.00181 0.00398
|
|
84 8D+1 -0.00142 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.01278 -0.02216 -0.03329 -0.01688
|
|
86 8D+2 0.00000 0.00604 0.01162 0.01915 0.01316
|
|
87 8D-2 -0.00203 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.33058 -0.02314 -0.09579 0.17358
|
|
89 9D+1 -0.19197 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.09295 -0.28886 -0.27644 0.21529
|
|
91 9D+2 0.00000 -0.37878 0.17448 0.16843 -0.10201
|
|
92 9D-2 -0.26206 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.50176 0.53792 0.57156 0.57712 0.74216
|
|
1 1 N 1S -0.00398 0.00000 0.00000 -0.01866 0.06146
|
|
2 2S -0.14611 0.00000 0.00000 0.02350 -0.13958
|
|
3 3S -0.08450 0.00000 0.00000 -0.01526 0.03943
|
|
4 4S 2.58976 0.00000 0.00000 2.52047 -3.86760
|
|
5 5S 4.45677 0.00000 0.00000 2.27592 -1.41069
|
|
6 6PX 0.00000 -0.05035 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00887 0.00000 0.00000 0.02100 -0.06185
|
|
9 7PX 0.00000 -0.14762 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.21809 0.00000 0.00000 -0.01964 0.08468
|
|
12 8PX 0.00000 -1.52803 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -1.85504 0.00000 0.00000 0.89986 3.92436
|
|
15 9PX 0.00000 -1.26120 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -1.45863 0.00000 0.00000 0.70536 0.09802
|
|
18 10D 0 0.01874 0.00000 0.00000 -0.01215 0.01325
|
|
19 10D+1 0.00000 0.03023 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.02101 0.00000 0.00000 0.00413 -0.02193
|
|
22 10D-2 0.00000 0.00000 0.01687 0.00000 0.00000
|
|
23 11D 0 -0.05356 0.00000 0.00000 -0.20013 -0.12698
|
|
24 11D+1 0.00000 0.00695 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.21091 0.00000 0.00000 -0.26461 0.21295
|
|
27 11D-2 0.00000 0.00000 0.16544 0.00000 0.00000
|
|
28 12D 0 0.59559 0.00000 0.00000 -2.21117 -0.27026
|
|
29 12D+1 0.00000 1.81940 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 -1.82943 0.00000 0.00000 -1.28594 1.07511
|
|
32 12D-2 0.00000 0.00000 2.37996 0.00000 0.00000
|
|
33 13F 0 0.01025 0.00000 0.00000 -0.00638 0.00706
|
|
34 13F+1 0.00000 0.01133 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00006 0.00000 0.00000 0.00451 0.00758
|
|
37 13F-2 0.00000 0.00000 0.01496 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00782 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.06171 0.00000 0.00000 0.24687 -0.21014
|
|
41 14F+1 0.00000 -0.10820 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.24988 0.00000 0.00000 0.12919 -0.35679
|
|
44 14F-2 0.00000 0.00000 -0.28160 0.00000 0.00000
|
|
45 14F+3 0.00000 0.09797 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.06424 0.00000 0.00000 0.00176 0.06376
|
|
48 2S -1.50076 0.00000 0.00000 -0.55052 3.18739
|
|
49 3S -2.99953 0.00000 0.00000 -1.87363 0.67418
|
|
50 4S -0.27718 0.00000 0.00000 -0.19096 0.14426
|
|
51 5PX 0.00000 -0.03093 0.03837 0.00000 0.00000
|
|
52 5PY 0.00874 0.00000 0.00000 0.02790 -0.02328
|
|
53 5PZ -0.00952 0.00000 0.00000 0.02613 0.03159
|
|
54 6PX 0.00000 0.28943 -0.48131 0.00000 0.00000
|
|
55 6PY 0.30878 0.00000 0.00000 -0.11666 -0.17241
|
|
56 6PZ -0.29067 0.00000 0.00000 -0.51802 0.24713
|
|
57 7PX 0.00000 1.45867 -1.98890 0.00000 0.00000
|
|
58 7PY -0.52950 0.00000 0.00000 -0.71970 -0.18082
|
|
59 7PZ 0.36151 0.00000 0.00000 -1.68873 -0.44454
|
|
60 8D 0 -0.00774 0.00000 0.00000 -0.01146 0.01845
|
|
61 8D+1 0.00000 -0.00148 -0.00288 0.00000 0.00000
|
|
62 8D-1 0.02899 0.00000 0.00000 0.01822 -0.01492
|
|
63 8D+2 0.00898 0.00000 0.00000 -0.01020 -0.00032
|
|
64 8D-2 0.00000 0.00236 0.00927 0.00000 0.00000
|
|
65 9D 0 -0.09459 0.00000 0.00000 -0.35172 -0.31890
|
|
66 9D+1 0.00000 0.11886 -0.30866 0.00000 0.00000
|
|
67 9D-1 -0.13903 0.00000 0.00000 0.10660 0.03156
|
|
68 9D+2 -0.06953 0.00000 0.00000 -0.22306 -0.06808
|
|
69 9D-2 0.00000 -0.22445 0.32434 0.00000 0.00000
|
|
70 3 H 1S 0.06424 0.00000 0.00000 0.00176 0.06376
|
|
71 2S -1.50076 0.00000 0.00000 -0.55052 3.18739
|
|
72 3S -2.99953 0.00000 0.00000 -1.87363 0.67418
|
|
73 4S -0.27718 0.00000 0.00000 -0.19096 0.14426
|
|
74 5PX 0.00000 -0.03093 -0.03837 0.00000 0.00000
|
|
75 5PY -0.00874 0.00000 0.00000 -0.02790 0.02328
|
|
76 5PZ -0.00952 0.00000 0.00000 0.02613 0.03159
|
|
77 6PX 0.00000 0.28943 0.48131 0.00000 0.00000
|
|
78 6PY -0.30878 0.00000 0.00000 0.11666 0.17241
|
|
79 6PZ -0.29067 0.00000 0.00000 -0.51802 0.24713
|
|
80 7PX 0.00000 1.45867 1.98890 0.00000 0.00000
|
|
81 7PY 0.52950 0.00000 0.00000 0.71970 0.18082
|
|
82 7PZ 0.36151 0.00000 0.00000 -1.68873 -0.44454
|
|
83 8D 0 -0.00774 0.00000 0.00000 -0.01146 0.01845
|
|
84 8D+1 0.00000 -0.00148 0.00288 0.00000 0.00000
|
|
85 8D-1 -0.02899 0.00000 0.00000 -0.01822 0.01492
|
|
86 8D+2 0.00898 0.00000 0.00000 -0.01020 -0.00032
|
|
87 8D-2 0.00000 -0.00236 0.00927 0.00000 0.00000
|
|
88 9D 0 -0.09459 0.00000 0.00000 -0.35172 -0.31890
|
|
89 9D+1 0.00000 0.11886 0.30866 0.00000 0.00000
|
|
90 9D-1 0.13903 0.00000 0.00000 -0.10660 -0.03156
|
|
91 9D+2 -0.06953 0.00000 0.00000 -0.22306 -0.06808
|
|
92 9D-2 0.00000 0.22445 0.32434 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(B1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.76890 0.79817 0.80459 0.85275 0.89169
|
|
1 1 N 1S 0.00000 0.00000 -0.00712 0.00000 0.02260
|
|
2 2S 0.00000 0.00000 -0.05360 0.00000 -0.04665
|
|
3 3S 0.00000 0.00000 -0.10563 0.00000 0.03543
|
|
4 4S 0.00000 0.00000 6.49071 0.00000 -1.57042
|
|
5 5S 0.00000 0.00000 6.08708 0.00000 -0.85541
|
|
6 6PX -0.21644 0.00000 0.00000 -0.07629 0.00000
|
|
7 6PY 0.00000 -0.14424 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.27499 0.00000 -0.01163
|
|
9 7PX -0.45206 0.00000 0.00000 -0.14697 0.00000
|
|
10 7PY 0.00000 -0.25293 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.07427 0.00000 0.03463
|
|
12 8PX 4.24103 0.00000 0.00000 1.96710 0.00000
|
|
13 8PY 0.00000 -1.54558 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -5.24657 0.00000 1.57399
|
|
15 9PX 0.51199 0.00000 0.00000 0.47098 0.00000
|
|
16 9PY 0.00000 -0.42569 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.24896 0.00000 0.16429
|
|
18 10D 0 0.00000 0.00000 -0.02948 0.00000 0.00690
|
|
19 10D+1 0.02885 0.00000 0.00000 0.02345 0.00000
|
|
20 10D-1 0.00000 -0.01846 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00374 0.00000 -0.02010
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.34887 0.00000 -0.03580
|
|
24 11D+1 -0.34067 0.00000 0.00000 -0.21745 0.00000
|
|
25 11D-1 0.00000 0.04969 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.38215 0.00000 0.20361
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.87657 0.00000 -0.96937
|
|
29 12D+1 -0.69753 0.00000 0.00000 -1.37335 0.00000
|
|
30 12D-1 0.00000 2.03319 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.10413 0.00000 1.23111
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00966 0.00000 -0.02951
|
|
34 13F+1 0.01529 0.00000 0.00000 -0.03107 0.00000
|
|
35 13F-1 0.00000 0.01435 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.02631 0.00000 -0.00860
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.01703 0.00000 0.00000 -0.02258 0.00000
|
|
39 13F-3 0.00000 -0.00858 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.02126 0.00000 0.18932
|
|
41 14F+1 -0.01385 0.00000 0.00000 0.26901 0.00000
|
|
42 14F-1 0.00000 -0.26268 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.20001 0.00000 -0.11693
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.31165 0.00000 0.00000 0.08307 0.00000
|
|
46 14F-3 0.00000 0.06987 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.06879 0.08769 0.00000 0.00022
|
|
48 2S 0.00000 2.25431 -1.88535 0.00000 1.63417
|
|
49 3S 0.00000 -1.26885 -4.91173 0.00000 0.40592
|
|
50 4S 0.00000 0.27092 -0.47082 0.00000 0.03524
|
|
51 5PX 0.03450 0.00000 0.00000 0.01677 0.00000
|
|
52 5PY 0.00000 -0.03242 -0.00104 0.00000 -0.01216
|
|
53 5PZ 0.00000 0.02356 -0.02510 0.00000 0.02731
|
|
54 6PX -0.58373 0.00000 0.00000 -0.25080 0.00000
|
|
55 6PY 0.00000 0.07317 1.07846 0.00000 -0.37303
|
|
56 6PZ 0.00000 -0.34789 -0.35969 0.00000 -0.11104
|
|
57 7PX -1.62135 0.00000 0.00000 -0.94495 0.00000
|
|
58 7PY 0.00000 0.84593 0.88669 0.00000 0.39696
|
|
59 7PZ 0.00000 -0.35673 0.31027 0.00000 -0.14935
|
|
60 8D 0 0.00000 -0.02176 0.00487 0.00000 -0.03372
|
|
61 8D+1 -0.00158 0.00000 0.00000 -0.02567 0.00000
|
|
62 8D-1 0.00000 0.00954 0.04388 0.00000 -0.02531
|
|
63 8D+2 0.00000 0.00914 0.05104 0.00000 -0.00130
|
|
64 8D-2 0.02050 0.00000 0.00000 -0.01055 0.00000
|
|
65 9D 0 0.00000 0.07597 0.31216 0.00000 0.72584
|
|
66 9D+1 -0.78601 0.00000 0.00000 0.43713 0.00000
|
|
67 9D-1 0.00000 -0.02617 -0.25281 0.00000 0.44605
|
|
68 9D+2 0.00000 -0.07562 0.03900 0.00000 -0.39119
|
|
69 9D-2 0.41661 0.00000 0.00000 0.84719 0.00000
|
|
70 3 H 1S 0.00000 -0.06879 0.08769 0.00000 0.00022
|
|
71 2S 0.00000 -2.25431 -1.88535 0.00000 1.63417
|
|
72 3S 0.00000 1.26885 -4.91173 0.00000 0.40592
|
|
73 4S 0.00000 -0.27092 -0.47082 0.00000 0.03524
|
|
74 5PX 0.03450 0.00000 0.00000 0.01677 0.00000
|
|
75 5PY 0.00000 -0.03242 0.00104 0.00000 0.01216
|
|
76 5PZ 0.00000 -0.02356 -0.02510 0.00000 0.02731
|
|
77 6PX -0.58373 0.00000 0.00000 -0.25080 0.00000
|
|
78 6PY 0.00000 0.07317 -1.07846 0.00000 0.37303
|
|
79 6PZ 0.00000 0.34789 -0.35969 0.00000 -0.11104
|
|
80 7PX -1.62135 0.00000 0.00000 -0.94495 0.00000
|
|
81 7PY 0.00000 0.84593 -0.88669 0.00000 -0.39696
|
|
82 7PZ 0.00000 0.35673 0.31027 0.00000 -0.14935
|
|
83 8D 0 0.00000 0.02176 0.00487 0.00000 -0.03372
|
|
84 8D+1 -0.00158 0.00000 0.00000 -0.02567 0.00000
|
|
85 8D-1 0.00000 0.00954 -0.04388 0.00000 0.02531
|
|
86 8D+2 0.00000 -0.00914 0.05104 0.00000 -0.00130
|
|
87 8D-2 -0.02050 0.00000 0.00000 0.01055 0.00000
|
|
88 9D 0 0.00000 -0.07597 0.31216 0.00000 0.72584
|
|
89 9D+1 -0.78601 0.00000 0.00000 0.43713 0.00000
|
|
90 9D-1 0.00000 -0.02617 0.25281 0.00000 -0.44605
|
|
91 9D+2 0.00000 0.07562 0.03900 0.00000 -0.39119
|
|
92 9D-2 -0.41661 0.00000 0.00000 -0.84719 0.00000
|
|
31 32 33 34 35
|
|
(A2)--V (B2)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.90611 0.90727 1.00168 1.00312 1.00869
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.11941
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09413
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.03105
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 10.75746
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.14857
|
|
6 6PX 0.00000 0.00000 0.00000 -0.07911 0.00000
|
|
7 6PY 0.00000 -0.12244 0.18825 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.12092
|
|
9 7PX 0.00000 0.00000 0.00000 -0.61573 0.00000
|
|
10 7PY 0.00000 -0.04267 -0.46139 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.38904
|
|
12 8PX 0.00000 0.00000 0.00000 -0.38576 0.00000
|
|
13 8PY 0.00000 6.83773 -1.13198 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.89225
|
|
15 9PX 0.00000 0.00000 0.00000 -0.33976 0.00000
|
|
16 9PY 0.00000 2.44861 -0.09379 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.13650
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00761
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01123 0.00000
|
|
20 10D-1 0.00000 0.00703 0.03390 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
22 10D-2 0.04218 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.08599
|
|
24 11D+1 0.00000 0.00000 0.00000 0.16178 0.00000
|
|
25 11D-1 0.00000 -0.10464 0.27554 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.27974
|
|
27 11D-2 -0.46560 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.24165
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.41171 0.00000
|
|
30 12D-1 0.00000 -0.99244 -1.50493 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.17704
|
|
32 12D-2 -0.31668 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00534
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00427 0.00000
|
|
35 13F-1 0.00000 0.02038 -0.02781 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01140
|
|
37 13F-2 -0.00466 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.01984 0.00000
|
|
39 13F-3 0.00000 0.00598 -0.00453 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.03609
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.00641 0.00000
|
|
42 14F-1 0.00000 -0.30899 0.19171 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00743
|
|
44 14F-2 0.18604 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.10149 0.00000
|
|
46 14F-3 0.00000 -0.24908 0.11811 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.01944 -0.10707 0.00000 0.07402
|
|
48 2S 0.00000 -1.46845 -0.11903 0.00000 -0.77004
|
|
49 3S 0.00000 -4.05104 6.56872 0.00000 -5.32805
|
|
50 4S 0.00000 -1.10027 0.64542 0.00000 -0.44269
|
|
51 5PX 0.00725 0.00000 0.00000 0.02744 0.00000
|
|
52 5PY 0.00000 0.04877 0.01882 0.00000 -0.01293
|
|
53 5PZ 0.00000 0.03142 -0.00755 0.00000 0.01256
|
|
54 6PX 0.06006 0.00000 0.00000 -0.34468 0.00000
|
|
55 6PY 0.00000 -0.27014 -0.56932 0.00000 0.64558
|
|
56 6PZ 0.00000 -0.70964 0.69641 0.00000 -0.61926
|
|
57 7PX 1.17738 0.00000 0.00000 0.48906 0.00000
|
|
58 7PY 0.00000 -1.28538 -3.09753 0.00000 1.98020
|
|
59 7PZ 0.00000 -2.49981 1.63803 0.00000 -2.01399
|
|
60 8D 0 0.00000 -0.00218 -0.00377 0.00000 -0.00546
|
|
61 8D+1 -0.00537 0.00000 0.00000 -0.02134 0.00000
|
|
62 8D-1 0.00000 0.00693 -0.04706 0.00000 0.01579
|
|
63 8D+2 0.00000 0.02335 0.00121 0.00000 0.00339
|
|
64 8D-2 0.00235 0.00000 0.00000 0.02390 0.00000
|
|
65 9D 0 0.00000 -1.15144 0.57935 0.00000 -0.30160
|
|
66 9D+1 0.78539 0.00000 0.00000 0.66608 0.00000
|
|
67 9D-1 0.00000 0.27841 -0.57670 0.00000 1.06194
|
|
68 9D+2 0.00000 -0.99287 -1.10470 0.00000 0.55773
|
|
69 9D-2 -0.87757 0.00000 0.00000 -0.54755 0.00000
|
|
70 3 H 1S 0.00000 -0.01944 0.10707 0.00000 0.07402
|
|
71 2S 0.00000 1.46845 0.11903 0.00000 -0.77004
|
|
72 3S 0.00000 4.05104 -6.56872 0.00000 -5.32805
|
|
73 4S 0.00000 1.10027 -0.64542 0.00000 -0.44269
|
|
74 5PX -0.00725 0.00000 0.00000 0.02744 0.00000
|
|
75 5PY 0.00000 0.04877 0.01882 0.00000 0.01293
|
|
76 5PZ 0.00000 -0.03142 0.00755 0.00000 0.01256
|
|
77 6PX -0.06006 0.00000 0.00000 -0.34468 0.00000
|
|
78 6PY 0.00000 -0.27014 -0.56932 0.00000 -0.64558
|
|
79 6PZ 0.00000 0.70964 -0.69641 0.00000 -0.61926
|
|
80 7PX -1.17738 0.00000 0.00000 0.48906 0.00000
|
|
81 7PY 0.00000 -1.28538 -3.09753 0.00000 -1.98020
|
|
82 7PZ 0.00000 2.49981 -1.63803 0.00000 -2.01399
|
|
83 8D 0 0.00000 0.00218 0.00377 0.00000 -0.00546
|
|
84 8D+1 0.00537 0.00000 0.00000 -0.02134 0.00000
|
|
85 8D-1 0.00000 0.00693 -0.04706 0.00000 -0.01579
|
|
86 8D+2 0.00000 -0.02335 -0.00121 0.00000 0.00339
|
|
87 8D-2 0.00235 0.00000 0.00000 -0.02390 0.00000
|
|
88 9D 0 0.00000 1.15144 -0.57935 0.00000 -0.30160
|
|
89 9D+1 -0.78539 0.00000 0.00000 0.66608 0.00000
|
|
90 9D-1 0.00000 0.27841 -0.57670 0.00000 -1.06194
|
|
91 9D+2 0.00000 0.99287 1.10470 0.00000 0.55773
|
|
92 9D-2 -0.87757 0.00000 0.00000 0.54755 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (B2)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.06805 1.10053 1.13331 1.14240 1.29583
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.02363 0.01871
|
|
2 2S 0.00000 0.00000 0.00000 0.07317 -0.44257
|
|
3 3S 0.00000 0.00000 0.00000 -0.05178 -0.25059
|
|
4 4S 0.00000 0.00000 0.00000 2.78594 9.97139
|
|
5 5S 0.00000 0.00000 0.00000 0.67086 4.17270
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.15600 0.14364 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.03768 0.02060
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.52027 -0.25022 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.12864 -0.80368
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -1.62148 -9.42667 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.41666 -0.98939
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.93369 -1.68254 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.03081 -0.26418
|
|
18 10D 0 0.00000 0.00000 0.00000 0.04625 0.04349
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.01309 -0.06002 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.04348 0.03484
|
|
22 10D-2 0.00000 0.00000 -0.00355 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.31735 -0.18191
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.61714 1.05588 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.45463 -0.50819
|
|
27 11D-2 0.00000 0.00000 -0.02441 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.22999 -1.64048
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 1.23451 2.90715 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.23910 -2.09252
|
|
32 12D-2 0.00000 0.00000 1.45273 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01334 0.02994
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00921 -0.02613 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00997 0.04554
|
|
37 13F-2 0.00000 0.00000 -0.00831 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.03888 0.01726 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.29909 0.32349
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.34811 -0.37408 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.22294 0.33041
|
|
44 14F-2 0.00000 0.00000 0.04626 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.22492 0.21104 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.03843 0.05525 0.00000 -0.03151 -0.03268
|
|
48 2S 1.92041 4.78228 0.00000 -2.04246 -3.03115
|
|
49 3S 3.72562 12.76929 0.00000 -0.54343 -4.42075
|
|
50 4S 0.76125 0.95647 0.00000 -0.01211 -0.28507
|
|
51 5PX 0.00000 0.00000 0.00807 0.00000 0.00000
|
|
52 5PY -0.01238 -0.05343 0.00000 -0.00115 0.05748
|
|
53 5PZ 0.02627 0.03291 0.00000 -0.02589 0.01661
|
|
54 6PX 0.00000 0.00000 -0.12658 0.00000 0.00000
|
|
55 6PY -1.05644 -1.15832 0.00000 0.37415 0.23337
|
|
56 6PZ 0.21414 0.88304 0.00000 -0.48597 -2.00172
|
|
57 7PX 0.00000 0.00000 -0.29474 0.00000 0.00000
|
|
58 7PY -1.11313 -3.41733 0.00000 -0.66805 -0.07638
|
|
59 7PZ 0.89737 0.72481 0.00000 -0.38208 -1.45599
|
|
60 8D 0 0.00904 -0.00309 0.00000 -0.01169 -0.05284
|
|
61 8D+1 0.00000 0.00000 0.04302 0.00000 0.00000
|
|
62 8D-1 -0.02320 -0.09439 0.00000 0.01227 0.11863
|
|
63 8D+2 -0.04798 -0.04070 0.00000 0.02908 0.01091
|
|
64 8D-2 0.00000 0.00000 0.04401 0.00000 0.00000
|
|
65 9D 0 -0.85013 -0.41659 0.00000 -0.81170 -0.50566
|
|
66 9D+1 0.00000 0.00000 -0.93493 0.00000 0.00000
|
|
67 9D-1 -1.31633 0.70012 0.00000 0.28169 -0.11036
|
|
68 9D+2 -0.17028 -0.28064 0.00000 -1.07777 -0.12515
|
|
69 9D-2 0.00000 0.00000 -1.02450 0.00000 0.00000
|
|
70 3 H 1S 0.03843 -0.05525 0.00000 -0.03151 -0.03268
|
|
71 2S -1.92041 -4.78228 0.00000 -2.04246 -3.03115
|
|
72 3S -3.72562 -12.76929 0.00000 -0.54343 -4.42075
|
|
73 4S -0.76125 -0.95647 0.00000 -0.01211 -0.28507
|
|
74 5PX 0.00000 0.00000 -0.00807 0.00000 0.00000
|
|
75 5PY -0.01238 -0.05343 0.00000 0.00115 -0.05748
|
|
76 5PZ -0.02627 -0.03291 0.00000 -0.02589 0.01661
|
|
77 6PX 0.00000 0.00000 0.12658 0.00000 0.00000
|
|
78 6PY -1.05644 -1.15832 0.00000 -0.37415 -0.23337
|
|
79 6PZ -0.21414 -0.88304 0.00000 -0.48597 -2.00172
|
|
80 7PX 0.00000 0.00000 0.29474 0.00000 0.00000
|
|
81 7PY -1.11313 -3.41733 0.00000 0.66805 0.07638
|
|
82 7PZ -0.89737 -0.72481 0.00000 -0.38208 -1.45599
|
|
83 8D 0 -0.00904 0.00309 0.00000 -0.01169 -0.05284
|
|
84 8D+1 0.00000 0.00000 -0.04302 0.00000 0.00000
|
|
85 8D-1 -0.02320 -0.09439 0.00000 -0.01227 -0.11863
|
|
86 8D+2 0.04798 0.04070 0.00000 0.02908 0.01091
|
|
87 8D-2 0.00000 0.00000 0.04401 0.00000 0.00000
|
|
88 9D 0 0.85013 0.41659 0.00000 -0.81170 -0.50566
|
|
89 9D+1 0.00000 0.00000 0.93493 0.00000 0.00000
|
|
90 9D-1 -1.31633 0.70012 0.00000 -0.28169 0.11036
|
|
91 9D+2 0.17028 0.28064 0.00000 -1.07777 -0.12515
|
|
92 9D-2 0.00000 0.00000 -1.02450 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(A2)--V (B1)--V (A1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.30278 1.37284 1.40494 1.66028 1.66788
|
|
1 1 N 1S 0.00000 0.00000 -0.00002 0.01614 0.00000
|
|
2 2S 0.00000 0.00000 -0.45067 -0.23317 0.00000
|
|
3 3S 0.00000 0.00000 -0.28358 -0.15361 0.00000
|
|
4 4S 0.00000 0.00000 10.99410 2.47533 0.00000
|
|
5 5S 0.00000 0.00000 4.45545 0.56401 0.00000
|
|
6 6PX 0.00000 0.09189 0.00000 0.00000 0.04860
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.06772 -0.00113 0.00000
|
|
9 7PX 0.00000 0.55603 0.00000 0.00000 0.17806
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.32812 -0.40356 0.00000
|
|
12 8PX 0.00000 3.58776 0.00000 0.00000 -0.34572
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -6.01445 -0.73002 0.00000
|
|
15 9PX 0.00000 0.66181 0.00000 0.00000 -0.27364
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.22685 0.05124 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01911 0.00069 0.00000
|
|
19 10D+1 0.00000 0.03329 0.00000 0.00000 -0.00267
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.01029 -0.03006 0.00000
|
|
22 10D-2 -0.05939 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.18912 0.39649 0.00000
|
|
24 11D+1 0.00000 0.24140 0.00000 0.00000 -0.54227
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.19178 -0.57306 0.00000
|
|
27 11D-2 0.08492 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 1.56678 -0.20758 0.00000
|
|
29 12D+1 0.00000 -1.52425 0.00000 0.00000 0.75915
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.37454 0.61248 0.00000
|
|
32 12D-2 1.90671 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.03787 0.00472 0.00000
|
|
34 13F+1 0.00000 -0.00639 0.00000 0.00000 0.06333
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.06277 0.16016 0.00000
|
|
37 13F-2 0.01405 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00172 0.00000 0.00000 -0.07750
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.04000 0.05059 0.00000
|
|
41 14F+1 0.00000 0.04167 0.00000 0.00000 -0.63388
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.15024 -1.10359 0.00000
|
|
44 14F-2 -0.44424 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.15971 0.00000 0.00000 0.95509
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.00925 0.01843 0.00000
|
|
48 2S 0.00000 0.00000 -4.27537 -0.47880 0.00000
|
|
49 3S 0.00000 0.00000 -4.45234 -0.88909 0.00000
|
|
50 4S 0.00000 0.00000 -0.29260 -0.04024 0.00000
|
|
51 5PX 0.06438 0.06861 0.00000 0.00000 0.01096
|
|
52 5PY 0.00000 0.00000 -0.00546 0.03019 0.00000
|
|
53 5PZ 0.00000 0.00000 -0.04764 -0.02550 0.00000
|
|
54 6PX -1.57843 -1.33697 0.00000 0.00000 0.32112
|
|
55 6PY 0.00000 0.00000 1.94395 0.51376 0.00000
|
|
56 6PZ 0.00000 0.00000 -0.36121 -0.18244 0.00000
|
|
57 7PX -1.51921 -1.37938 0.00000 0.00000 0.23984
|
|
58 7PY 0.00000 0.00000 0.85373 0.24462 0.00000
|
|
59 7PZ 0.00000 0.00000 0.31676 -0.22864 0.00000
|
|
60 8D 0 0.00000 0.00000 -0.01930 0.00658 0.00000
|
|
61 8D+1 -0.02361 0.01113 0.00000 0.00000 0.01668
|
|
62 8D-1 0.00000 0.00000 0.10052 0.09874 0.00000
|
|
63 8D+2 0.00000 0.00000 0.09890 0.06809 0.00000
|
|
64 8D-2 0.01188 0.00488 0.00000 0.00000 -0.02570
|
|
65 9D 0 0.00000 0.00000 0.43496 0.12554 0.00000
|
|
66 9D+1 -0.66491 -0.69737 0.00000 0.00000 -0.23434
|
|
67 9D-1 0.00000 0.00000 -0.21019 -0.19394 0.00000
|
|
68 9D+2 0.00000 0.00000 -0.21754 -0.33127 0.00000
|
|
69 9D-2 0.98632 0.79172 0.00000 0.00000 0.23581
|
|
70 3 H 1S 0.00000 0.00000 -0.00925 0.01843 0.00000
|
|
71 2S 0.00000 0.00000 -4.27537 -0.47880 0.00000
|
|
72 3S 0.00000 0.00000 -4.45234 -0.88909 0.00000
|
|
73 4S 0.00000 0.00000 -0.29260 -0.04024 0.00000
|
|
74 5PX -0.06438 0.06861 0.00000 0.00000 0.01096
|
|
75 5PY 0.00000 0.00000 0.00546 -0.03019 0.00000
|
|
76 5PZ 0.00000 0.00000 -0.04764 -0.02550 0.00000
|
|
77 6PX 1.57843 -1.33697 0.00000 0.00000 0.32112
|
|
78 6PY 0.00000 0.00000 -1.94395 -0.51376 0.00000
|
|
79 6PZ 0.00000 0.00000 -0.36121 -0.18244 0.00000
|
|
80 7PX 1.51921 -1.37938 0.00000 0.00000 0.23984
|
|
81 7PY 0.00000 0.00000 -0.85373 -0.24462 0.00000
|
|
82 7PZ 0.00000 0.00000 0.31676 -0.22864 0.00000
|
|
83 8D 0 0.00000 0.00000 -0.01930 0.00658 0.00000
|
|
84 8D+1 0.02361 0.01113 0.00000 0.00000 0.01668
|
|
85 8D-1 0.00000 0.00000 -0.10052 -0.09874 0.00000
|
|
86 8D+2 0.00000 0.00000 0.09890 0.06809 0.00000
|
|
87 8D-2 0.01188 -0.00488 0.00000 0.00000 0.02570
|
|
88 9D 0 0.00000 0.00000 0.43496 0.12554 0.00000
|
|
89 9D+1 0.66491 -0.69737 0.00000 0.00000 -0.23434
|
|
90 9D-1 0.00000 0.00000 0.21019 0.19394 0.00000
|
|
91 9D+2 0.00000 0.00000 -0.21754 -0.33127 0.00000
|
|
92 9D-2 0.98632 -0.79172 0.00000 0.00000 -0.23581
|
|
46 47 48 49 50
|
|
(B2)--V (A2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.71215 1.74370 1.76145 1.84236 1.89524
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00185 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.04625 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.05644 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.22957 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.66368 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02674
|
|
7 6PY -0.06377 0.00000 0.09075 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.05194 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07031
|
|
10 7PY -0.55546 0.00000 0.48383 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.36053 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.05968
|
|
13 8PY -0.61555 0.00000 5.30963 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.07389 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.09991
|
|
16 9PY -0.38932 0.00000 1.30254 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.10703 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.01019 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00499
|
|
20 10D-1 -0.02974 0.00000 -0.01296 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.01551 0.00000
|
|
22 10D-2 0.00000 0.00720 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.10007 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.09656
|
|
25 11D-1 -0.31638 0.00000 -0.05738 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.06203 0.00000
|
|
27 11D-2 0.00000 0.40215 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.79347 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.66500
|
|
30 12D-1 0.42165 0.00000 -1.03018 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.21779 0.00000
|
|
32 12D-2 0.00000 -0.74454 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.10307 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.10366
|
|
35 13F-1 0.08394 0.00000 0.00366 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00097 0.00000
|
|
37 13F-2 0.00000 -0.09613 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.07078
|
|
39 13F-3 -0.08965 0.00000 -0.03472 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 1.58178 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.31471
|
|
42 14F-1 -0.83219 0.00000 -0.06436 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.33137 0.00000
|
|
44 14F-2 0.00000 1.35093 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.96272
|
|
46 14F-3 0.83949 0.00000 0.29483 0.00000 0.00000
|
|
47 2 H 1S 0.06354 0.00000 0.00580 0.05942 0.00000
|
|
48 2S 0.84200 0.00000 -1.45147 -1.49495 0.00000
|
|
49 3S 1.54102 0.00000 -1.82527 -0.76809 0.00000
|
|
50 4S 0.29989 0.00000 -0.55853 -0.07346 0.00000
|
|
51 5PX 0.00000 0.01685 0.00000 0.00000 -0.00055
|
|
52 5PY 0.02677 0.00000 0.05134 0.00723 0.00000
|
|
53 5PZ -0.02748 0.00000 0.05793 -0.02222 0.00000
|
|
54 6PX 0.00000 0.44280 0.00000 0.00000 0.10578
|
|
55 6PY -0.56148 0.00000 -1.08804 -0.00834 0.00000
|
|
56 6PZ 0.27644 0.00000 -1.52717 -0.48541 0.00000
|
|
57 7PX 0.00000 0.21115 0.00000 0.00000 -0.07902
|
|
58 7PY -0.43044 0.00000 -1.02958 0.25075 0.00000
|
|
59 7PZ 0.30260 0.00000 -1.54659 -0.25560 0.00000
|
|
60 8D 0 -0.01674 0.00000 0.00651 -0.04024 0.00000
|
|
61 8D+1 0.00000 0.03415 0.00000 0.00000 0.01871
|
|
62 8D-1 0.03318 0.00000 0.00108 0.00834 0.00000
|
|
63 8D+2 0.00928 0.00000 0.02635 -0.05197 0.00000
|
|
64 8D-2 0.00000 -0.03925 0.00000 0.00000 0.00699
|
|
65 9D 0 0.34715 0.00000 -0.89110 0.57147 0.00000
|
|
66 9D+1 0.00000 -0.32165 0.00000 0.00000 0.63771
|
|
67 9D-1 -0.37671 0.00000 0.75870 0.26063 0.00000
|
|
68 9D+2 -0.49014 0.00000 -1.17572 -0.12046 0.00000
|
|
69 9D-2 0.00000 0.20219 0.00000 0.00000 0.43001
|
|
70 3 H 1S -0.06354 0.00000 -0.00580 0.05942 0.00000
|
|
71 2S -0.84200 0.00000 1.45147 -1.49495 0.00000
|
|
72 3S -1.54102 0.00000 1.82527 -0.76809 0.00000
|
|
73 4S -0.29989 0.00000 0.55853 -0.07346 0.00000
|
|
74 5PX 0.00000 -0.01685 0.00000 0.00000 -0.00055
|
|
75 5PY 0.02677 0.00000 0.05134 -0.00723 0.00000
|
|
76 5PZ 0.02748 0.00000 -0.05793 -0.02222 0.00000
|
|
77 6PX 0.00000 -0.44280 0.00000 0.00000 0.10578
|
|
78 6PY -0.56148 0.00000 -1.08804 0.00834 0.00000
|
|
79 6PZ -0.27644 0.00000 1.52717 -0.48541 0.00000
|
|
80 7PX 0.00000 -0.21115 0.00000 0.00000 -0.07902
|
|
81 7PY -0.43044 0.00000 -1.02958 -0.25075 0.00000
|
|
82 7PZ -0.30260 0.00000 1.54659 -0.25560 0.00000
|
|
83 8D 0 0.01674 0.00000 -0.00651 -0.04024 0.00000
|
|
84 8D+1 0.00000 -0.03415 0.00000 0.00000 0.01871
|
|
85 8D-1 0.03318 0.00000 0.00108 -0.00834 0.00000
|
|
86 8D+2 -0.00928 0.00000 -0.02635 -0.05197 0.00000
|
|
87 8D-2 0.00000 -0.03925 0.00000 0.00000 -0.00699
|
|
88 9D 0 -0.34715 0.00000 0.89110 0.57147 0.00000
|
|
89 9D+1 0.00000 0.32165 0.00000 0.00000 0.63771
|
|
90 9D-1 -0.37671 0.00000 0.75870 -0.26063 0.00000
|
|
91 9D+2 0.49014 0.00000 1.17572 -0.12046 0.00000
|
|
92 9D-2 0.00000 0.20219 0.00000 0.00000 -0.43001
|
|
51 52 53 54 55
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.00759 2.01990 2.10317 2.12109 2.22233
|
|
1 1 N 1S 0.00000 -0.00461 0.00000 0.00000 0.03454
|
|
2 2S 0.00000 0.04169 0.00000 0.00000 -1.24249
|
|
3 3S 0.00000 -0.20377 0.00000 0.00000 -0.81893
|
|
4 4S 0.00000 16.47395 0.00000 0.00000 6.08587
|
|
5 5S 0.00000 4.90993 0.00000 0.00000 0.41216
|
|
6 6PX 0.00000 0.00000 0.23556 0.00000 0.00000
|
|
7 6PY -0.23017 0.00000 0.00000 0.12634 0.00000
|
|
8 6PZ 0.00000 -0.25048 0.00000 0.00000 0.16992
|
|
9 7PX 0.00000 0.00000 0.52825 0.00000 0.00000
|
|
10 7PY -1.91660 0.00000 0.00000 0.99458 0.00000
|
|
11 7PZ 0.00000 -1.75775 0.00000 0.00000 -0.31147
|
|
12 8PX 0.00000 0.00000 4.69434 0.00000 0.00000
|
|
13 8PY 3.00419 0.00000 0.00000 9.01084 0.00000
|
|
14 8PZ 0.00000 -7.95483 0.00000 0.00000 -3.22633
|
|
15 9PX 0.00000 0.00000 0.37388 0.00000 0.00000
|
|
16 9PY 0.27437 0.00000 0.00000 1.15279 0.00000
|
|
17 9PZ 0.00000 -0.70691 0.00000 0.00000 -0.06173
|
|
18 10D 0 0.00000 -0.01191 0.00000 0.00000 0.02159
|
|
19 10D+1 0.00000 0.00000 0.03045 0.00000 0.00000
|
|
20 10D-1 0.01783 0.00000 0.00000 -0.01952 0.00000
|
|
21 10D+2 0.00000 0.01589 0.00000 0.00000 -0.02793
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.21741 0.00000 0.00000 -0.80435
|
|
24 11D+1 0.00000 0.00000 -1.74133 0.00000 0.00000
|
|
25 11D-1 -0.15223 0.00000 0.00000 -1.14561 0.00000
|
|
26 11D+2 0.00000 -1.62799 0.00000 0.00000 -1.57969
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.93858 0.00000 0.00000 -0.00889
|
|
29 12D+1 0.00000 0.00000 -1.21580 0.00000 0.00000
|
|
30 12D-1 -2.31460 0.00000 0.00000 -0.91513 0.00000
|
|
31 12D+2 0.00000 -1.04162 0.00000 0.00000 -1.61961
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.03971 0.00000 0.00000 0.07981
|
|
34 13F+1 0.00000 0.00000 -0.01146 0.00000 0.00000
|
|
35 13F-1 -0.02560 0.00000 0.00000 0.10313 0.00000
|
|
36 13F+2 0.00000 0.02977 0.00000 0.00000 0.14959
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.04165 0.00000 0.00000
|
|
39 13F-3 0.03625 0.00000 0.00000 0.06042 0.00000
|
|
40 14F 0 0.00000 -0.20296 0.00000 0.00000 0.52990
|
|
41 14F+1 0.00000 0.00000 0.59238 0.00000 0.00000
|
|
42 14F-1 0.80992 0.00000 0.00000 -1.42791 0.00000
|
|
43 14F+2 0.00000 1.11975 0.00000 0.00000 0.90766
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -1.12746 0.00000 0.00000
|
|
46 14F-3 -0.53928 0.00000 0.00000 -1.60814 0.00000
|
|
47 2 H 1S 0.17954 0.04026 0.00000 0.00607 0.38666
|
|
48 2S -1.24896 -7.53378 0.00000 -3.96816 -5.46119
|
|
49 3S 2.22031 -5.15036 0.00000 -7.45518 0.10085
|
|
50 4S 0.13353 -0.36530 0.00000 -0.60514 0.02632
|
|
51 5PX 0.00000 0.00000 0.05359 0.00000 0.00000
|
|
52 5PY 0.09565 0.01130 0.00000 0.03107 0.17916
|
|
53 5PZ -0.06655 -0.04973 0.00000 0.01152 -0.11394
|
|
54 6PX 0.00000 0.00000 -2.42110 0.00000 0.00000
|
|
55 6PY -1.86746 2.47646 0.00000 -0.52620 -0.38367
|
|
56 6PZ 1.52309 -0.85107 0.00000 -2.52807 -0.81222
|
|
57 7PX 0.00000 0.00000 -1.26164 0.00000 0.00000
|
|
58 7PY -1.55750 1.00711 0.00000 1.31228 -0.87556
|
|
59 7PZ 0.90444 -0.30800 0.00000 -1.55621 0.30867
|
|
60 8D 0 0.02675 0.00515 0.00000 -0.06662 -0.07697
|
|
61 8D+1 0.00000 0.00000 -0.05696 0.00000 0.00000
|
|
62 8D-1 -0.07216 0.08664 0.00000 0.07259 0.17844
|
|
63 8D+2 -0.02987 0.07384 0.00000 0.03747 0.06229
|
|
64 8D-2 0.00000 0.00000 0.04817 0.00000 0.00000
|
|
65 9D 0 0.09789 0.06475 0.00000 -0.85301 -0.39366
|
|
66 9D+1 0.00000 0.00000 -0.58769 0.00000 0.00000
|
|
67 9D-1 -1.04776 -0.15174 0.00000 -0.32589 -0.73354
|
|
68 9D+2 -0.79521 0.22656 0.00000 -0.10523 -0.79265
|
|
69 9D-2 0.00000 0.00000 0.86131 0.00000 0.00000
|
|
70 3 H 1S -0.17954 0.04026 0.00000 -0.00607 0.38666
|
|
71 2S 1.24896 -7.53378 0.00000 3.96816 -5.46119
|
|
72 3S -2.22031 -5.15036 0.00000 7.45518 0.10085
|
|
73 4S -0.13353 -0.36530 0.00000 0.60514 0.02632
|
|
74 5PX 0.00000 0.00000 0.05359 0.00000 0.00000
|
|
75 5PY 0.09565 -0.01130 0.00000 0.03107 -0.17916
|
|
76 5PZ 0.06655 -0.04973 0.00000 -0.01152 -0.11394
|
|
77 6PX 0.00000 0.00000 -2.42110 0.00000 0.00000
|
|
78 6PY -1.86746 -2.47646 0.00000 -0.52620 0.38367
|
|
79 6PZ -1.52309 -0.85107 0.00000 2.52807 -0.81222
|
|
80 7PX 0.00000 0.00000 -1.26164 0.00000 0.00000
|
|
81 7PY -1.55750 -1.00711 0.00000 1.31228 0.87556
|
|
82 7PZ -0.90444 -0.30800 0.00000 1.55621 0.30867
|
|
83 8D 0 -0.02675 0.00515 0.00000 0.06662 -0.07697
|
|
84 8D+1 0.00000 0.00000 -0.05696 0.00000 0.00000
|
|
85 8D-1 -0.07216 -0.08664 0.00000 0.07259 -0.17844
|
|
86 8D+2 0.02987 0.07384 0.00000 -0.03747 0.06229
|
|
87 8D-2 0.00000 0.00000 -0.04817 0.00000 0.00000
|
|
88 9D 0 -0.09789 0.06475 0.00000 0.85301 -0.39366
|
|
89 9D+1 0.00000 0.00000 -0.58769 0.00000 0.00000
|
|
90 9D-1 -1.04776 0.15174 0.00000 -0.32589 0.73354
|
|
91 9D+2 0.79521 0.22656 0.00000 0.10523 -0.79265
|
|
92 9D-2 0.00000 0.00000 -0.86131 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.33380 2.35040 2.44518 3.28355 3.32195
|
|
1 1 N 1S 0.00000 0.00000 -0.04127 -0.01036 0.00000
|
|
2 2S 0.00000 0.00000 1.00680 0.84164 0.00000
|
|
3 3S 0.00000 0.00000 0.47906 0.43240 0.00000
|
|
4 4S 0.00000 0.00000 8.00255 3.04131 0.00000
|
|
5 5S 0.00000 0.00000 1.61431 -0.16853 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.12346 0.00000 0.00000 0.00000 0.18975
|
|
8 6PZ 0.00000 0.00000 -0.12954 0.16434 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -2.62847 0.00000 0.00000 0.00000 -1.43110
|
|
11 7PZ 0.00000 0.00000 -0.56183 -0.90948 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -7.43527 0.00000 0.00000 0.00000 -2.22151
|
|
14 8PZ 0.00000 0.00000 1.11008 -1.04421 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -1.08613 0.00000 0.00000 0.00000 -0.18730
|
|
17 9PZ 0.00000 0.00000 0.18763 0.08954 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00209 0.04259 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00046 0.00000 0.00000 0.00000 -0.09173
|
|
21 10D+2 0.00000 0.00000 0.03044 0.06444 0.00000
|
|
22 10D-2 0.00000 0.01846 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.67441 0.27382 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 3.58234 0.00000 0.00000 0.00000 0.14197
|
|
26 11D+2 0.00000 0.00000 -1.77741 0.24487 0.00000
|
|
27 11D-2 0.00000 -2.36770 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -1.34300 0.59095 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 2.58584 0.00000 0.00000 0.00000 0.28987
|
|
31 12D+2 0.00000 0.00000 -0.64597 0.40268 0.00000
|
|
32 12D-2 0.00000 -1.49467 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00910 0.09527 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.07266 0.00000 0.00000 0.00000 -0.20716
|
|
36 13F+2 0.00000 0.00000 -0.00936 0.24462 0.00000
|
|
37 13F-2 0.00000 -0.03398 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.09959 0.00000 0.00000 0.00000 0.18261
|
|
40 14F 0 0.00000 0.00000 0.84689 -0.60587 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -1.70141 0.00000 0.00000 0.00000 0.67419
|
|
43 14F+2 0.00000 0.00000 0.28786 -0.72081 0.00000
|
|
44 14F-2 0.00000 1.62563 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.25757 0.00000 0.00000 0.00000 -0.13276
|
|
47 2 H 1S -0.17181 0.00000 -0.05036 1.06621 -1.02773
|
|
48 2S 8.71894 0.00000 -2.62986 -1.87727 2.85453
|
|
49 3S 8.59538 0.00000 -2.60824 -0.36118 1.25494
|
|
50 4S 0.75725 0.00000 -0.14324 -0.02419 0.22063
|
|
51 5PX 0.00000 -0.04472 0.00000 0.00000 0.00000
|
|
52 5PY -0.08109 0.00000 0.00339 0.11800 -0.24480
|
|
53 5PZ 0.09153 0.00000 0.07729 -0.18441 0.20878
|
|
54 6PX 0.00000 2.82149 0.00000 0.00000 0.00000
|
|
55 6PY -3.96734 0.00000 0.06597 1.12392 -0.45978
|
|
56 6PZ 0.78101 0.00000 -2.73355 -0.05809 1.13170
|
|
57 7PX 0.00000 1.20378 0.00000 0.00000 0.00000
|
|
58 7PY -2.47013 0.00000 0.33552 0.61971 -0.29084
|
|
59 7PZ 0.75074 0.00000 -1.49934 -0.15038 0.55187
|
|
60 8D 0 -0.03621 0.00000 -0.04663 -0.05499 -0.14131
|
|
61 8D+1 0.00000 0.03565 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.17434 0.00000 -0.03056 -0.07800 -0.07177
|
|
63 8D+2 -0.11502 0.00000 -0.05988 -0.05947 0.12804
|
|
64 8D-2 0.00000 -0.07298 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.86288 0.00000 -0.82088 0.04489 0.24521
|
|
66 9D+1 0.00000 0.83587 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.33507 0.00000 0.75117 0.26528 -0.25776
|
|
68 9D+2 -0.61226 0.00000 -0.19082 0.26272 -0.06020
|
|
69 9D-2 0.00000 -0.98847 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.17181 0.00000 -0.05036 1.06621 1.02773
|
|
71 2S -8.71894 0.00000 -2.62986 -1.87727 -2.85453
|
|
72 3S -8.59538 0.00000 -2.60824 -0.36118 -1.25494
|
|
73 4S -0.75725 0.00000 -0.14324 -0.02419 -0.22063
|
|
74 5PX 0.00000 0.04472 0.00000 0.00000 0.00000
|
|
75 5PY -0.08109 0.00000 -0.00339 -0.11800 -0.24480
|
|
76 5PZ -0.09153 0.00000 0.07729 -0.18441 -0.20878
|
|
77 6PX 0.00000 -2.82149 0.00000 0.00000 0.00000
|
|
78 6PY -3.96734 0.00000 -0.06597 -1.12392 -0.45978
|
|
79 6PZ -0.78101 0.00000 -2.73355 -0.05809 -1.13170
|
|
80 7PX 0.00000 -1.20378 0.00000 0.00000 0.00000
|
|
81 7PY -2.47013 0.00000 -0.33552 -0.61971 -0.29084
|
|
82 7PZ -0.75074 0.00000 -1.49934 -0.15038 -0.55187
|
|
83 8D 0 0.03621 0.00000 -0.04663 -0.05499 0.14131
|
|
84 8D+1 0.00000 -0.03565 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.17434 0.00000 0.03056 0.07800 -0.07177
|
|
86 8D+2 0.11502 0.00000 -0.05988 -0.05947 -0.12804
|
|
87 8D-2 0.00000 -0.07298 0.00000 0.00000 0.00000
|
|
88 9D 0 0.86288 0.00000 -0.82088 0.04489 -0.24521
|
|
89 9D+1 0.00000 -0.83587 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.33507 0.00000 -0.75117 -0.26528 -0.25776
|
|
91 9D+2 0.61226 0.00000 -0.19082 0.26272 0.06020
|
|
92 9D-2 0.00000 -0.98847 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 3.56005 3.92780 3.96815 3.99539 4.00081
|
|
1 1 N 1S 0.00000 0.00000 -0.06551 0.00000 -0.07789
|
|
2 2S 0.00000 0.00000 0.47784 0.00000 0.23776
|
|
3 3S 0.00000 0.00000 0.42374 0.00000 0.31897
|
|
4 4S 0.00000 0.00000 9.21697 0.00000 7.81468
|
|
5 5S 0.00000 0.00000 2.55179 0.00000 2.07205
|
|
6 6PX -1.16919 0.00000 0.00000 0.08638 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.76061 0.00000 0.77596
|
|
9 7PX 1.59041 0.00000 0.00000 -0.11275 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -2.18879 0.00000 -1.94414
|
|
12 8PX 0.74537 0.00000 0.00000 0.76057 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -2.78496 0.00000 -1.53037
|
|
15 9PX 0.24937 0.00000 0.00000 0.06447 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.47575 0.00000 -0.21032
|
|
18 10D 0 0.00000 0.00000 0.13415 0.00000 0.05609
|
|
19 10D+1 -0.11713 0.00000 0.00000 -0.11385 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.15334 0.00000 -0.13420
|
|
22 10D-2 0.00000 -0.12974 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.12179 0.00000 -0.26652
|
|
24 11D+1 -0.20325 0.00000 0.00000 -0.12537 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.78983 0.00000 -0.54543
|
|
27 11D-2 0.00000 0.07564 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.25641 0.00000 -0.32586
|
|
29 12D+1 -0.29434 0.00000 0.00000 -0.31290 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.23270 0.00000 -0.79250
|
|
32 12D-2 0.00000 0.06751 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.19711 0.00000 -0.10439
|
|
34 13F+1 -0.03449 0.00000 0.00000 -0.08252 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.07676 0.00000 0.08089
|
|
37 13F-2 0.00000 0.24788 0.00000 0.00000 0.00000
|
|
38 13F+3 0.06097 0.00000 0.00000 -0.29731 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.18918 0.00000 0.62363
|
|
41 14F+1 0.02939 0.00000 0.00000 0.42598 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.21496 0.00000 0.32577
|
|
44 14F-2 0.00000 -0.27191 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.23931 0.00000 0.00000 0.43683 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 0.00811 0.00000 -0.05953
|
|
48 2S 0.00000 0.00000 -3.58289 0.00000 -2.93218
|
|
49 3S 0.00000 0.00000 -3.15322 0.00000 -2.60757
|
|
50 4S 0.00000 0.00000 -0.18751 0.00000 -0.15775
|
|
51 5PX -0.00096 -0.46231 0.00000 0.41854 0.00000
|
|
52 5PY 0.00000 0.00000 -0.17583 0.00000 -0.06744
|
|
53 5PZ 0.00000 0.00000 0.20093 0.00000 0.12095
|
|
54 6PX -0.59031 0.32117 0.00000 -0.41934 0.00000
|
|
55 6PY 0.00000 0.00000 1.63285 0.00000 0.85124
|
|
56 6PZ 0.00000 0.00000 -1.15203 0.00000 -1.29163
|
|
57 7PX -0.36565 0.09499 0.00000 -0.20645 0.00000
|
|
58 7PY 0.00000 0.00000 0.71234 0.00000 0.45324
|
|
59 7PZ 0.00000 0.00000 -0.42295 0.00000 -0.65847
|
|
60 8D 0 0.00000 0.00000 -0.43605 0.00000 0.20767
|
|
61 8D+1 0.15719 0.39868 0.00000 0.57801 0.00000
|
|
62 8D-1 0.00000 0.00000 0.04318 0.00000 0.45496
|
|
63 8D+2 0.00000 0.00000 0.41200 0.00000 -0.42842
|
|
64 8D-2 -0.21218 0.49641 0.00000 0.35288 0.00000
|
|
65 9D 0 0.00000 0.00000 0.11114 0.00000 -0.02987
|
|
66 9D+1 -0.38713 -0.14216 0.00000 -0.10524 0.00000
|
|
67 9D-1 0.00000 0.00000 0.20072 0.00000 0.08504
|
|
68 9D+2 0.00000 0.00000 0.00386 0.00000 0.26044
|
|
69 9D-2 0.39321 -0.43830 0.00000 0.14667 0.00000
|
|
70 3 H 1S 0.00000 0.00000 0.00811 0.00000 -0.05953
|
|
71 2S 0.00000 0.00000 -3.58289 0.00000 -2.93218
|
|
72 3S 0.00000 0.00000 -3.15322 0.00000 -2.60757
|
|
73 4S 0.00000 0.00000 -0.18751 0.00000 -0.15775
|
|
74 5PX -0.00096 0.46231 0.00000 0.41854 0.00000
|
|
75 5PY 0.00000 0.00000 0.17583 0.00000 0.06744
|
|
76 5PZ 0.00000 0.00000 0.20093 0.00000 0.12095
|
|
77 6PX -0.59031 -0.32117 0.00000 -0.41934 0.00000
|
|
78 6PY 0.00000 0.00000 -1.63285 0.00000 -0.85124
|
|
79 6PZ 0.00000 0.00000 -1.15203 0.00000 -1.29163
|
|
80 7PX -0.36565 -0.09499 0.00000 -0.20645 0.00000
|
|
81 7PY 0.00000 0.00000 -0.71234 0.00000 -0.45324
|
|
82 7PZ 0.00000 0.00000 -0.42295 0.00000 -0.65847
|
|
83 8D 0 0.00000 0.00000 -0.43605 0.00000 0.20767
|
|
84 8D+1 0.15719 -0.39868 0.00000 0.57801 0.00000
|
|
85 8D-1 0.00000 0.00000 -0.04318 0.00000 -0.45496
|
|
86 8D+2 0.00000 0.00000 0.41200 0.00000 -0.42842
|
|
87 8D-2 0.21218 0.49641 0.00000 -0.35288 0.00000
|
|
88 9D 0 0.00000 0.00000 0.11114 0.00000 -0.02987
|
|
89 9D+1 -0.38713 0.14216 0.00000 -0.10524 0.00000
|
|
90 9D-1 0.00000 0.00000 -0.20072 0.00000 -0.08504
|
|
91 9D+2 0.00000 0.00000 0.00386 0.00000 0.26044
|
|
92 9D-2 -0.39321 -0.43830 0.00000 -0.14667 0.00000
|
|
66 67 68 69 70
|
|
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 4.07012 4.14266 4.17529 4.22898 4.30312
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.02844
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04172
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01559
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.25843
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.59834
|
|
6 6PX 0.00000 0.00000 -0.00699 0.00000 0.00000
|
|
7 6PY 0.18029 0.00000 0.00000 -0.36532 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.15872
|
|
9 7PX 0.00000 0.00000 0.19053 0.00000 0.00000
|
|
10 7PY -0.98183 0.00000 0.00000 0.85006 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.68303
|
|
12 8PX 0.00000 0.00000 1.31709 0.00000 0.00000
|
|
13 8PY 0.36316 0.00000 0.00000 3.54373 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.14275
|
|
15 9PX 0.00000 0.00000 0.10045 0.00000 0.00000
|
|
16 9PY 0.05348 0.00000 0.00000 0.74562 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.29675
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.08065
|
|
19 10D+1 0.00000 0.00000 -0.13650 0.00000 0.00000
|
|
20 10D-1 0.18613 0.00000 0.00000 0.00060 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.08178
|
|
22 10D-2 0.00000 0.14714 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.74630
|
|
24 11D+1 0.00000 0.00000 0.10566 0.00000 0.00000
|
|
25 11D-1 0.24695 0.00000 0.00000 -0.49383 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.51852
|
|
27 11D-2 0.00000 -0.26655 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.00694
|
|
29 12D+1 0.00000 0.00000 -0.49616 0.00000 0.00000
|
|
30 12D-1 -0.39390 0.00000 0.00000 -0.92156 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.50661
|
|
32 12D-2 0.00000 0.65432 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.28729
|
|
34 13F+1 0.00000 0.00000 0.32429 0.00000 0.00000
|
|
35 13F-1 0.11752 0.00000 0.00000 -0.32869 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00045
|
|
37 13F-2 0.00000 -0.34831 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.27599 0.00000 0.00000
|
|
39 13F-3 0.21611 0.00000 0.00000 -0.08083 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.08690
|
|
41 14F+1 0.00000 0.00000 -0.33988 0.00000 0.00000
|
|
42 14F-1 -0.33603 0.00000 0.00000 0.33567 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.04179
|
|
44 14F-2 0.00000 0.24031 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.12217 0.00000 0.00000
|
|
46 14F-3 -0.49907 0.00000 0.00000 -0.04742 0.00000
|
|
47 2 H 1S 0.11574 0.00000 0.00000 0.10270 -0.09767
|
|
48 2S 0.33924 0.00000 0.00000 -2.07389 0.60980
|
|
49 3S 1.45507 0.00000 0.00000 -1.45711 0.54007
|
|
50 4S 0.06253 0.00000 0.00000 -0.34751 0.04298
|
|
51 5PX 0.00000 0.67059 0.72507 0.00000 0.00000
|
|
52 5PY 0.14065 0.00000 0.00000 0.42438 0.67164
|
|
53 5PZ -0.35859 0.00000 0.00000 0.48648 0.54584
|
|
54 6PX 0.00000 -0.54980 -0.90408 0.00000 0.00000
|
|
55 6PY -1.00598 0.00000 0.00000 -0.25472 -1.27189
|
|
56 6PZ 0.52185 0.00000 0.00000 -1.04647 -1.08850
|
|
57 7PX 0.00000 -0.25317 -0.33075 0.00000 0.00000
|
|
58 7PY -0.74329 0.00000 0.00000 -0.36915 -0.34758
|
|
59 7PZ 0.18024 0.00000 0.00000 -0.76195 -0.38778
|
|
60 8D 0 -0.37583 0.00000 0.00000 0.17374 -0.36008
|
|
61 8D+1 0.00000 0.41384 -0.36172 0.00000 0.00000
|
|
62 8D-1 -0.51255 0.00000 0.00000 -0.25041 0.10472
|
|
63 8D+2 0.31943 0.00000 0.00000 0.32552 -0.28024
|
|
64 8D-2 0.00000 0.29596 -0.24489 0.00000 0.00000
|
|
65 9D 0 0.10526 0.00000 0.00000 -0.41516 -0.36001
|
|
66 9D+1 0.00000 -0.39028 -0.18810 0.00000 0.00000
|
|
67 9D-1 -0.19759 0.00000 0.00000 0.44795 -0.01573
|
|
68 9D+2 -0.31751 0.00000 0.00000 -0.53039 -0.06280
|
|
69 9D-2 0.00000 -0.04576 0.26432 0.00000 0.00000
|
|
70 3 H 1S -0.11574 0.00000 0.00000 -0.10270 -0.09767
|
|
71 2S -0.33924 0.00000 0.00000 2.07389 0.60980
|
|
72 3S -1.45507 0.00000 0.00000 1.45711 0.54007
|
|
73 4S -0.06253 0.00000 0.00000 0.34751 0.04298
|
|
74 5PX 0.00000 -0.67059 0.72507 0.00000 0.00000
|
|
75 5PY 0.14065 0.00000 0.00000 0.42438 -0.67164
|
|
76 5PZ 0.35859 0.00000 0.00000 -0.48648 0.54584
|
|
77 6PX 0.00000 0.54980 -0.90408 0.00000 0.00000
|
|
78 6PY -1.00598 0.00000 0.00000 -0.25472 1.27189
|
|
79 6PZ -0.52185 0.00000 0.00000 1.04647 -1.08850
|
|
80 7PX 0.00000 0.25317 -0.33075 0.00000 0.00000
|
|
81 7PY -0.74329 0.00000 0.00000 -0.36915 0.34758
|
|
82 7PZ -0.18024 0.00000 0.00000 0.76195 -0.38778
|
|
83 8D 0 0.37583 0.00000 0.00000 -0.17374 -0.36008
|
|
84 8D+1 0.00000 -0.41384 -0.36172 0.00000 0.00000
|
|
85 8D-1 -0.51255 0.00000 0.00000 -0.25041 -0.10472
|
|
86 8D+2 -0.31943 0.00000 0.00000 -0.32552 -0.28024
|
|
87 8D-2 0.00000 0.29596 0.24489 0.00000 0.00000
|
|
88 9D 0 -0.10526 0.00000 0.00000 0.41516 -0.36001
|
|
89 9D+1 0.00000 0.39028 -0.18810 0.00000 0.00000
|
|
90 9D-1 -0.19759 0.00000 0.00000 0.44795 0.01573
|
|
91 9D+2 0.31751 0.00000 0.00000 0.53039 -0.06280
|
|
92 9D-2 0.00000 -0.04576 -0.26432 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(B2)--V (A1)--V (B2)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 4.40530 4.52176 4.64308 4.67840 4.80047
|
|
1 1 N 1S 0.00000 -0.01150 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.92941 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.65681 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.68877 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.34381 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.50978
|
|
7 6PY -0.95568 0.00000 0.12023 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.32376 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 1.63807
|
|
10 7PY 2.57399 0.00000 -3.28978 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.40902 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 2.18759
|
|
13 8PY -1.17935 0.00000 -4.06057 0.00000 0.00000
|
|
14 8PZ 0.00000 0.51383 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.16806
|
|
16 9PY -0.05202 0.00000 -0.57462 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.03846 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.19506 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05573
|
|
20 10D-1 -0.33870 0.00000 -0.17822 0.00000 0.00000
|
|
21 10D+2 0.00000 0.05646 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.08218 0.00000
|
|
23 11D 0 0.00000 0.85506 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.30663
|
|
25 11D-1 0.43615 0.00000 1.28098 0.00000 0.00000
|
|
26 11D+2 0.00000 0.77383 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -1.80394 0.00000
|
|
28 12D 0 0.00000 0.08575 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.72553
|
|
30 12D-1 1.03101 0.00000 0.32572 0.00000 0.00000
|
|
31 12D+2 0.00000 0.47435 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.77270 0.00000
|
|
33 13F 0 0.00000 0.30440 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.24025
|
|
35 13F-1 0.12622 0.00000 -0.44638 0.00000 0.00000
|
|
36 13F+2 0.00000 0.60635 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.12451 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.26042
|
|
39 13F-3 0.15687 0.00000 0.51926 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.71001 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.50752
|
|
42 14F-1 -0.73774 0.00000 0.57966 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.87765 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 1.11057 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.78008
|
|
46 14F-3 -0.12646 0.00000 -0.06544 0.00000 0.00000
|
|
47 2 H 1S 0.33451 0.22688 -0.31109 0.00000 0.00000
|
|
48 2S -0.69977 0.84306 4.42362 0.00000 0.00000
|
|
49 3S -1.09332 -0.54552 4.42590 0.00000 0.00000
|
|
50 4S -0.13890 -0.02936 0.36431 0.00000 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 -0.38246 0.38013
|
|
52 5PY -0.58345 -0.12007 -0.05441 0.00000 0.00000
|
|
53 5PZ 0.16802 0.31286 -0.26013 0.00000 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 2.11631 -1.93876
|
|
55 6PY 1.50545 0.95648 -1.85317 0.00000 0.00000
|
|
56 6PZ -1.50642 -0.01058 2.47275 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.41127 -0.49772
|
|
58 7PY 0.70826 0.22392 -1.06740 0.00000 0.00000
|
|
59 7PZ -0.55914 -0.16113 0.91631 0.00000 0.00000
|
|
60 8D 0 -0.16910 0.34016 0.38195 0.00000 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.68702 -0.43773
|
|
62 8D-1 -0.11923 0.38655 -0.64827 0.00000 0.00000
|
|
63 8D+2 0.04495 0.40676 -0.53954 0.00000 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 -0.66099 0.71803
|
|
65 9D 0 -0.17816 -0.03939 0.09117 0.00000 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.25697 -0.24929
|
|
67 9D-1 0.69536 0.08254 -0.41627 0.00000 0.00000
|
|
68 9D+2 0.55350 0.17156 -0.05791 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 -0.39772 0.35805
|
|
70 3 H 1S -0.33451 0.22688 0.31109 0.00000 0.00000
|
|
71 2S 0.69977 0.84306 -4.42362 0.00000 0.00000
|
|
72 3S 1.09332 -0.54552 -4.42590 0.00000 0.00000
|
|
73 4S 0.13890 -0.02936 -0.36431 0.00000 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.38246 0.38013
|
|
75 5PY -0.58345 0.12007 -0.05441 0.00000 0.00000
|
|
76 5PZ -0.16802 0.31286 0.26013 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 -2.11631 -1.93876
|
|
78 6PY 1.50545 -0.95648 -1.85317 0.00000 0.00000
|
|
79 6PZ 1.50642 -0.01058 -2.47275 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 -0.41127 -0.49772
|
|
81 7PY 0.70826 -0.22392 -1.06740 0.00000 0.00000
|
|
82 7PZ 0.55914 -0.16113 -0.91631 0.00000 0.00000
|
|
83 8D 0 0.16910 0.34016 -0.38195 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 -0.68702 -0.43773
|
|
85 8D-1 -0.11923 -0.38655 -0.64827 0.00000 0.00000
|
|
86 8D+2 -0.04495 0.40676 0.53954 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 -0.66099 -0.71803
|
|
88 9D 0 0.17816 -0.03939 -0.09117 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 -0.25697 -0.24929
|
|
90 9D-1 0.69536 -0.08254 -0.41627 0.00000 0.00000
|
|
91 9D+2 -0.55350 0.17156 0.05791 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 -0.39772 -0.35805
|
|
76 77 78 79 80
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 4.87528 4.96058 5.04465 5.12301 5.22402
|
|
1 1 N 1S -0.10750 0.00000 -0.09626 0.00000 0.00000
|
|
2 2S 0.44375 0.00000 0.07389 0.00000 0.00000
|
|
3 3S 0.24510 0.00000 -0.00025 0.00000 0.00000
|
|
4 4S 8.54851 0.00000 9.44442 0.00000 0.00000
|
|
5 5S 1.62162 0.00000 2.09418 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17845
|
|
7 6PY 0.00000 0.24216 0.00000 -0.70699 0.00000
|
|
8 6PZ -0.02494 0.00000 0.55324 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.52537
|
|
10 7PY 0.00000 -2.19212 0.00000 3.81389 0.00000
|
|
11 7PZ -1.30064 0.00000 -2.54349 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.85879
|
|
13 8PY 0.00000 -0.40219 0.00000 6.52688 0.00000
|
|
14 8PZ -2.57436 0.00000 -4.79756 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.02338
|
|
16 9PY 0.00000 -0.07407 0.00000 0.78312 0.00000
|
|
17 9PZ -0.13741 0.00000 -0.37886 0.00000 0.00000
|
|
18 10D 0 -0.06388 0.00000 -0.28915 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.85648
|
|
20 10D-1 0.00000 -0.21944 0.00000 0.38109 0.00000
|
|
21 10D+2 0.47794 0.00000 0.41658 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.84639 0.00000 1.18030 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.98677
|
|
25 11D-1 0.00000 2.31042 0.00000 -2.58396 0.00000
|
|
26 11D+2 -2.18980 0.00000 -1.17464 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.37314 0.00000 0.74762 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.21935
|
|
30 12D-1 0.00000 0.47052 0.00000 -1.47875 0.00000
|
|
31 12D+2 -0.70935 0.00000 -0.75636 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.39983 0.00000 0.56897 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.57267
|
|
35 13F-1 0.00000 -0.21505 0.00000 -0.20034 0.00000
|
|
36 13F+2 0.45837 0.00000 -0.37778 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.70826
|
|
39 13F-3 0.00000 -0.01338 0.00000 0.66247 0.00000
|
|
40 14F 0 0.98191 0.00000 -0.41353 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.49067
|
|
42 14F-1 0.00000 -1.14713 0.00000 0.34184 0.00000
|
|
43 14F+2 0.54061 0.00000 0.85047 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.18280
|
|
46 14F-3 0.00000 -0.34477 0.00000 -0.81376 0.00000
|
|
47 2 H 1S -0.21861 0.12770 -0.02891 -0.03132 0.00000
|
|
48 2S -4.68920 3.99930 -5.35655 -6.48045 0.00000
|
|
49 3S -1.88596 1.95056 -2.14305 -5.49810 0.00000
|
|
50 4S -0.10658 0.14057 -0.13940 -0.48594 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01262
|
|
52 5PY 0.24041 0.32189 0.35491 0.38930 0.00000
|
|
53 5PZ -0.41110 0.58756 -0.40748 -0.09076 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.57785
|
|
55 6PY 0.51597 -3.44938 1.57541 1.60477 0.00000
|
|
56 6PZ -1.64328 -0.47573 -0.10990 -1.94912 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.18974
|
|
58 7PY 0.10084 -0.92326 0.27921 1.25765 0.00000
|
|
59 7PZ -0.34309 -0.06716 0.05030 -0.78392 0.00000
|
|
60 8D 0 -0.49442 -0.65522 0.27621 -0.18186 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.19861
|
|
62 8D-1 0.59229 -0.28026 0.20505 0.51159 0.00000
|
|
63 8D+2 0.14145 -0.61024 0.33869 -0.02577 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
65 9D 0 -0.07024 -0.64049 -0.00424 -0.12980 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03353
|
|
67 9D-1 -0.10473 -0.10083 -0.34446 0.08083 0.00000
|
|
68 9D+2 -0.36866 -0.64170 0.00180 0.21305 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.36594
|
|
70 3 H 1S -0.21861 -0.12770 -0.02891 0.03132 0.00000
|
|
71 2S -4.68920 -3.99930 -5.35655 6.48045 0.00000
|
|
72 3S -1.88596 -1.95056 -2.14305 5.49810 0.00000
|
|
73 4S -0.10658 -0.14057 -0.13940 0.48594 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.01262
|
|
75 5PY -0.24041 0.32189 -0.35491 0.38930 0.00000
|
|
76 5PZ -0.41110 -0.58756 -0.40748 0.09076 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.57785
|
|
78 6PY -0.51597 -3.44938 -1.57541 1.60477 0.00000
|
|
79 6PZ -1.64328 0.47573 -0.10990 1.94912 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.18974
|
|
81 7PY -0.10084 -0.92326 -0.27921 1.25765 0.00000
|
|
82 7PZ -0.34309 0.06716 0.05030 0.78392 0.00000
|
|
83 8D 0 -0.49442 0.65522 0.27621 0.18186 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.19861
|
|
85 8D-1 -0.59229 -0.28026 -0.20505 0.51159 0.00000
|
|
86 8D+2 0.14145 0.61024 0.33869 0.02577 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
88 9D 0 -0.07024 0.64049 -0.00424 0.12980 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03353
|
|
90 9D-1 0.10473 -0.10083 0.34446 0.08083 0.00000
|
|
91 9D+2 -0.36866 0.64170 0.00180 -0.21305 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.36594
|
|
81 82 83 84 85
|
|
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 5.25573 5.37640 5.46984 5.87134 5.91769
|
|
1 1 N 1S 0.00000 0.00000 0.09098 0.00000 0.07004
|
|
2 2S 0.00000 0.00000 -0.19133 0.00000 0.62410
|
|
3 3S 0.00000 0.00000 -0.32591 0.00000 0.32422
|
|
4 4S 0.00000 0.00000 -0.89345 0.00000 -0.82508
|
|
5 5S 0.00000 0.00000 0.07452 0.00000 0.13477
|
|
6 6PX 0.24857 0.00000 0.00000 0.25096 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.35837 0.00000 -0.53998
|
|
9 7PX -0.72465 0.00000 0.00000 -0.85884 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.35656 0.00000 1.15815
|
|
12 8PX -0.71899 0.00000 0.00000 0.83359 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.75286 0.00000 0.62875
|
|
15 9PX 0.06517 0.00000 0.00000 0.15422 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.01536 0.00000 -0.05931
|
|
18 10D 0 0.00000 0.00000 -1.15575 0.00000 -0.41015
|
|
19 10D+1 -0.73887 0.00000 0.00000 0.51015 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02832 0.00000 -0.31669
|
|
22 10D-2 0.00000 -1.17982 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 1.82889 0.00000 -0.90566
|
|
24 11D+1 1.04111 0.00000 0.00000 0.25416 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.78672 0.00000 0.09964
|
|
27 11D-2 0.00000 1.85838 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.22319 0.00000 -0.08986
|
|
29 12D+1 -0.23315 0.00000 0.00000 -0.25348 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.46249 0.00000 -0.01418
|
|
32 12D-2 0.00000 0.12896 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.37300 0.00000 0.45442
|
|
34 13F+1 -0.95540 0.00000 0.00000 -0.39366 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.08181 0.00000 -0.55953
|
|
37 13F-2 0.00000 -0.58352 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.06213 0.00000 0.00000 1.02581 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.34716 0.00000 0.07520
|
|
41 14F+1 0.35089 0.00000 0.00000 0.06148 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.21352 0.00000 0.00918
|
|
44 14F-2 0.00000 -0.34839 0.00000 0.00000 0.00000
|
|
45 14F+3 0.30074 0.00000 0.00000 -0.28481 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00000 -0.00586 0.00000 0.42734
|
|
48 2S 0.00000 0.00000 0.90774 0.00000 0.41419
|
|
49 3S 0.00000 0.00000 -0.02379 0.00000 -0.16098
|
|
50 4S 0.00000 0.00000 -0.02714 0.00000 -0.01387
|
|
51 5PX 0.05996 -0.05801 0.00000 0.49305 0.00000
|
|
52 5PY 0.00000 0.00000 -0.02390 0.00000 -0.60774
|
|
53 5PZ 0.00000 0.00000 0.15347 0.00000 0.03022
|
|
54 6PX 0.59726 -1.14906 0.00000 -0.08615 0.00000
|
|
55 6PY 0.00000 0.00000 0.44185 0.00000 0.00948
|
|
56 6PZ 0.00000 0.00000 1.05802 0.00000 -0.69096
|
|
57 7PX 0.08272 -0.25274 0.00000 -0.32836 0.00000
|
|
58 7PY 0.00000 0.00000 0.31619 0.00000 0.09187
|
|
59 7PZ 0.00000 0.00000 0.14830 0.00000 -0.02260
|
|
60 8D 0 0.00000 0.00000 0.11586 0.00000 -0.53021
|
|
61 8D+1 -0.08184 -0.19577 0.00000 0.45005 0.00000
|
|
62 8D-1 0.00000 0.00000 -0.41919 0.00000 0.46934
|
|
63 8D+2 0.00000 0.00000 0.06074 0.00000 -0.37378
|
|
64 8D-2 -0.33764 0.18162 0.00000 -0.57183 0.00000
|
|
65 9D 0 0.00000 0.00000 0.40225 0.00000 0.00446
|
|
66 9D+1 0.34124 -0.35198 0.00000 -0.15161 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00579 0.00000 0.13472
|
|
68 9D+2 0.00000 0.00000 0.26261 0.00000 0.20606
|
|
69 9D-2 -0.08139 0.41255 0.00000 0.14130 0.00000
|
|
70 3 H 1S 0.00000 0.00000 -0.00586 0.00000 0.42734
|
|
71 2S 0.00000 0.00000 0.90774 0.00000 0.41419
|
|
72 3S 0.00000 0.00000 -0.02379 0.00000 -0.16098
|
|
73 4S 0.00000 0.00000 -0.02714 0.00000 -0.01387
|
|
74 5PX 0.05996 0.05801 0.00000 0.49305 0.00000
|
|
75 5PY 0.00000 0.00000 0.02390 0.00000 0.60774
|
|
76 5PZ 0.00000 0.00000 0.15347 0.00000 0.03022
|
|
77 6PX 0.59726 1.14906 0.00000 -0.08615 0.00000
|
|
78 6PY 0.00000 0.00000 -0.44185 0.00000 -0.00948
|
|
79 6PZ 0.00000 0.00000 1.05802 0.00000 -0.69096
|
|
80 7PX 0.08272 0.25274 0.00000 -0.32836 0.00000
|
|
81 7PY 0.00000 0.00000 -0.31619 0.00000 -0.09187
|
|
82 7PZ 0.00000 0.00000 0.14830 0.00000 -0.02260
|
|
83 8D 0 0.00000 0.00000 0.11586 0.00000 -0.53021
|
|
84 8D+1 -0.08184 0.19577 0.00000 0.45005 0.00000
|
|
85 8D-1 0.00000 0.00000 0.41919 0.00000 -0.46934
|
|
86 8D+2 0.00000 0.00000 0.06074 0.00000 -0.37378
|
|
87 8D-2 0.33764 0.18162 0.00000 0.57183 0.00000
|
|
88 9D 0 0.00000 0.00000 0.40225 0.00000 0.00446
|
|
89 9D+1 0.34124 0.35198 0.00000 -0.15161 0.00000
|
|
90 9D-1 0.00000 0.00000 -0.00579 0.00000 -0.13472
|
|
91 9D+2 0.00000 0.00000 0.26261 0.00000 0.20606
|
|
92 9D-2 0.08139 0.41255 0.00000 -0.14130 0.00000
|
|
86 87 88 89 90
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 5.95505 6.05280 6.06863 6.47231 6.49333
|
|
1 1 N 1S 0.00000 0.00000 -0.28208 0.00000 0.19391
|
|
2 2S 0.00000 0.00000 0.02907 0.00000 0.95328
|
|
3 3S 0.00000 0.00000 0.78165 0.00000 0.24057
|
|
4 4S 0.00000 0.00000 -0.80416 0.00000 -0.70912
|
|
5 5S 0.00000 0.00000 -0.15884 0.00000 0.32148
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.65453 0.00000 0.00000 -0.50519 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.06198 0.00000 -0.09389
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -1.84947 0.00000 0.00000 0.16926 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.10089 0.00000 -0.15812
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -1.07828 0.00000 0.00000 2.16840 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.99701 0.00000 0.50598
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.05237 0.00000 0.00000 0.20935 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.13045 0.00000 0.00086
|
|
18 10D 0 0.00000 0.00000 -0.13368 0.00000 0.07769
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.37194 0.00000 0.00000 0.63865 0.00000
|
|
21 10D+2 0.00000 0.00000 -1.11437 0.00000 0.15956
|
|
22 10D-2 0.00000 -0.51065 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 1.30370 0.00000 0.88781
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 1.49946 0.00000 0.00000 -2.03495 0.00000
|
|
26 11D+2 0.00000 0.00000 1.31187 0.00000 1.24894
|
|
27 11D-2 0.00000 -0.37266 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.50461 0.00000 -0.04185
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.66601 0.00000 0.00000 -0.62293 0.00000
|
|
31 12D+2 0.00000 0.00000 0.09127 0.00000 0.27952
|
|
32 12D-2 0.00000 0.36400 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.19376 0.00000 -0.90732
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.67735 0.00000 0.00000 1.09697 0.00000
|
|
36 13F+2 0.00000 0.00000 0.16438 0.00000 -0.96348
|
|
37 13F-2 0.00000 1.22982 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.94268 0.00000 0.00000 -0.06705 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.50083 0.00000 -0.23162
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.69966 0.00000 0.00000 0.48380 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.37643 0.00000 -0.25813
|
|
44 14F-2 0.00000 -0.29102 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.27358 0.00000 0.00000 -0.10504 0.00000
|
|
47 2 H 1S 0.51044 0.00000 0.19899 -1.01703 0.84806
|
|
48 2S 2.00139 0.00000 -0.31652 -1.01467 0.57704
|
|
49 3S 0.88046 0.00000 0.36953 -0.90528 -0.45280
|
|
50 4S 0.06197 0.00000 0.02482 -0.08568 -0.04171
|
|
51 5PX 0.00000 0.53002 0.00000 0.00000 0.00000
|
|
52 5PY -0.08988 0.00000 0.52878 0.65034 -0.34053
|
|
53 5PZ 0.54954 0.00000 -0.23306 -0.05146 0.84407
|
|
54 6PX 0.00000 -0.12122 0.00000 0.00000 0.00000
|
|
55 6PY -0.64335 0.00000 0.72677 -0.34560 0.86668
|
|
56 6PZ -0.05942 0.00000 0.88088 0.61283 -0.05359
|
|
57 7PX 0.00000 -0.32454 0.00000 0.00000 0.00000
|
|
58 7PY -0.34988 0.00000 -0.04309 0.02498 0.24650
|
|
59 7PZ -0.07935 0.00000 0.41927 -0.12586 -0.19944
|
|
60 8D 0 0.47597 0.00000 0.22311 0.47976 0.44506
|
|
61 8D+1 0.00000 0.45592 0.00000 0.00000 0.00000
|
|
62 8D-1 0.03153 0.00000 0.34064 -0.36973 -0.08862
|
|
63 8D+2 0.27870 0.00000 0.55163 -0.14398 0.40693
|
|
64 8D-2 0.00000 -0.54833 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.35868 0.00000 0.33405 0.06675 0.03228
|
|
66 9D+1 0.00000 -0.11920 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.10375 0.00000 -0.26890 -0.22915 0.36904
|
|
68 9D+2 -0.03325 0.00000 0.02939 -0.19407 0.23361
|
|
69 9D-2 0.00000 0.17600 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.51044 0.00000 0.19899 1.01703 0.84806
|
|
71 2S -2.00139 0.00000 -0.31652 1.01467 0.57704
|
|
72 3S -0.88046 0.00000 0.36953 0.90528 -0.45280
|
|
73 4S -0.06197 0.00000 0.02482 0.08568 -0.04171
|
|
74 5PX 0.00000 -0.53002 0.00000 0.00000 0.00000
|
|
75 5PY -0.08988 0.00000 -0.52878 0.65034 0.34053
|
|
76 5PZ -0.54954 0.00000 -0.23306 0.05146 0.84407
|
|
77 6PX 0.00000 0.12122 0.00000 0.00000 0.00000
|
|
78 6PY -0.64335 0.00000 -0.72677 -0.34560 -0.86668
|
|
79 6PZ 0.05942 0.00000 0.88088 -0.61283 -0.05359
|
|
80 7PX 0.00000 0.32454 0.00000 0.00000 0.00000
|
|
81 7PY -0.34988 0.00000 0.04309 0.02498 -0.24650
|
|
82 7PZ 0.07935 0.00000 0.41927 0.12586 -0.19944
|
|
83 8D 0 -0.47597 0.00000 0.22311 -0.47976 0.44506
|
|
84 8D+1 0.00000 -0.45592 0.00000 0.00000 0.00000
|
|
85 8D-1 0.03153 0.00000 -0.34064 -0.36973 0.08862
|
|
86 8D+2 -0.27870 0.00000 0.55163 0.14398 0.40693
|
|
87 8D-2 0.00000 -0.54833 0.00000 0.00000 0.00000
|
|
88 9D 0 0.35868 0.00000 0.33405 -0.06675 0.03228
|
|
89 9D+1 0.00000 0.11920 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.10375 0.00000 0.26890 -0.22915 -0.36904
|
|
91 9D+2 0.03325 0.00000 0.02939 0.19407 0.23361
|
|
92 9D-2 0.00000 0.17600 0.00000 0.00000 0.00000
|
|
91 92
|
|
(B2)--V (A1)--V
|
|
Eigenvalues -- 7.55958 14.53011
|
|
1 1 N 1S 0.00000 2.06631
|
|
2 2S 0.00000 9.25208
|
|
3 3S 0.00000 -2.60219
|
|
4 4S 0.00000 7.30840
|
|
5 5S 0.00000 1.14743
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.57474 0.00000
|
|
8 6PZ 0.00000 0.38517
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY -5.63089 0.00000
|
|
11 7PZ 0.00000 -4.25526
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY -4.02297 0.00000
|
|
14 8PZ 0.00000 -0.88757
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY -0.44708 0.00000
|
|
17 9PZ 0.00000 0.09014
|
|
18 10D 0 0.00000 0.12005
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 1.28280 0.00000
|
|
21 10D+2 0.00000 -0.44606
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.02583
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 2.20605 0.00000
|
|
26 11D+2 0.00000 -1.24327
|
|
27 11D-2 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.11105
|
|
29 12D+1 0.00000 0.00000
|
|
30 12D-1 0.69603 0.00000
|
|
31 12D+2 0.00000 0.25750
|
|
32 12D-2 0.00000 0.00000
|
|
33 13F 0 0.00000 0.31490
|
|
34 13F+1 0.00000 0.00000
|
|
35 13F-1 -0.69618 0.00000
|
|
36 13F+2 0.00000 0.66194
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000
|
|
39 13F-3 0.42823 0.00000
|
|
40 14F 0 0.00000 -0.12933
|
|
41 14F+1 0.00000 0.00000
|
|
42 14F-1 0.13839 0.00000
|
|
43 14F+2 0.00000 -0.33897
|
|
44 14F-2 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000
|
|
46 14F-3 0.03307 0.00000
|
|
47 2 H 1S 0.21139 0.00300
|
|
48 2S 6.51864 -5.05968
|
|
49 3S 3.49072 -2.11293
|
|
50 4S 0.33488 -0.13579
|
|
51 5PX 0.00000 0.00000
|
|
52 5PY -0.91163 0.53160
|
|
53 5PZ 0.68288 -0.39498
|
|
54 6PX 0.00000 0.00000
|
|
55 6PY -2.57522 2.79296
|
|
56 6PZ 2.23091 -2.52693
|
|
57 7PX 0.00000 0.00000
|
|
58 7PY -0.88837 0.91609
|
|
59 7PZ 0.69442 -0.84650
|
|
60 8D 0 0.06489 -0.12159
|
|
61 8D+1 0.00000 0.00000
|
|
62 8D-1 -0.90747 0.83835
|
|
63 8D+2 -0.62354 0.47267
|
|
64 8D-2 0.00000 0.00000
|
|
65 9D 0 0.03305 -0.23977
|
|
66 9D+1 0.00000 0.00000
|
|
67 9D-1 -0.36659 0.85752
|
|
68 9D+2 -0.22892 0.44001
|
|
69 9D-2 0.00000 0.00000
|
|
70 3 H 1S -0.21139 0.00300
|
|
71 2S -6.51864 -5.05968
|
|
72 3S -3.49072 -2.11293
|
|
73 4S -0.33488 -0.13579
|
|
74 5PX 0.00000 0.00000
|
|
75 5PY -0.91163 -0.53160
|
|
76 5PZ -0.68288 -0.39498
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY -2.57522 -2.79296
|
|
79 6PZ -2.23091 -2.52693
|
|
80 7PX 0.00000 0.00000
|
|
81 7PY -0.88837 -0.91609
|
|
82 7PZ -0.69442 -0.84650
|
|
83 8D 0 -0.06489 -0.12159
|
|
84 8D+1 0.00000 0.00000
|
|
85 8D-1 -0.90747 -0.83835
|
|
86 8D+2 0.62354 0.47267
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 -0.03305 -0.23977
|
|
89 9D+1 0.00000 0.00000
|
|
90 9D-1 -0.36659 -0.85752
|
|
91 9D+2 0.22892 0.44001
|
|
92 9D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99803
|
|
2 2S -0.11424 0.26448
|
|
3 3S 0.01387 0.06837 0.01968
|
|
4 4S -0.07951 0.20807 0.05497 0.19020
|
|
5 5S -0.01048 0.02815 0.00759 0.03091 0.00590
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01370 0.03478 0.01028 0.07314 0.01886
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.01051 0.03835 0.01178 0.08924 0.02364
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01272 0.03741 0.01082 0.06642 0.01623
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00141 0.00378 0.00107 0.00614 0.00145
|
|
18 10D 0 0.00026 -0.00052 -0.00017 -0.00170 -0.00048
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00050 -0.00182 -0.00046 -0.00038 0.00016
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00013 -0.00102 -0.00035 -0.00367 -0.00106
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00269 -0.00566 -0.00142 -0.00307 -0.00015
|
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86 8D+2 -0.00104 -0.00026 0.00001 0.00000 -0.00006
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
88 9D 0 0.00007 -0.00010 -0.00002 0.00000 -0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
90 9D-1 -0.00080 -0.00024 -0.00001 0.00000 -0.00006
|
|
91 9D+2 0.00061 0.00008 -0.00001 0.00000 0.00004
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00018
|
|
77 6PX 0.00000 0.00069
|
|
78 6PY 0.00013 0.00000 0.00050
|
|
79 6PZ 0.00027 0.00000 0.00008 0.00053
|
|
80 7PX 0.00000 0.00027 0.00000 0.00000 0.00011
|
|
81 7PY -0.00019 0.00000 -0.00013 -0.00027 0.00000
|
|
82 7PZ -0.00009 0.00000 -0.00028 -0.00002 0.00000
|
|
83 8D 0 0.00002 0.00000 -0.00002 0.00005 0.00000
|
|
84 8D+1 0.00000 0.00007 0.00000 0.00000 0.00003
|
|
85 8D-1 0.00008 0.00000 0.00009 0.00011 0.00000
|
|
86 8D+2 -0.00003 0.00000 -0.00008 -0.00004 0.00000
|
|
87 8D-2 0.00000 0.00009 0.00000 0.00000 0.00003
|
|
88 9D 0 0.00003 0.00000 -0.00003 0.00007 0.00000
|
|
89 9D+1 0.00000 0.00013 0.00000 0.00000 0.00005
|
|
90 9D-1 -0.00001 0.00000 -0.00009 0.00004 0.00000
|
|
91 9D+2 0.00003 0.00000 0.00004 0.00003 0.00000
|
|
92 9D-2 0.00000 0.00013 0.00000 0.00000 0.00005
|
|
81 82 83 84 85
|
|
81 7PY 0.00021
|
|
82 7PZ 0.00010 0.00019
|
|
83 8D 0 -0.00002 0.00001 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00001
|
|
85 8D-1 -0.00008 -0.00005 0.00001 0.00000 0.00004
|
|
86 8D+2 0.00003 0.00005 0.00000 0.00000 -0.00002
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
90 9D-1 0.00001 0.00007 0.00001 0.00000 -0.00001
|
|
91 9D+2 -0.00003 -0.00003 0.00000 0.00000 0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00001
|
|
87 8D-2 0.00000 0.00001
|
|
88 9D 0 0.00000 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00002 0.00000 0.00003
|
|
90 9D-1 0.00001 0.00000 0.00002 0.00000 0.00003
|
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
92 9D-2 0.00000 0.00002 0.00000 0.00002 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99803
|
|
2 2S -0.11424 0.26448
|
|
3 3S 0.01387 0.06837 0.01968
|
|
4 4S -0.07951 0.20807 0.05497 0.19020
|
|
5 5S -0.01048 0.02815 0.00759 0.03091 0.00590
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01370 0.03478 0.01028 0.07314 0.01886
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.01051 0.03835 0.01178 0.08924 0.02364
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01272 0.03741 0.01082 0.06642 0.01623
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00141 0.00378 0.00107 0.00614 0.00145
|
|
18 10D 0 0.00026 -0.00052 -0.00017 -0.00170 -0.00048
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00050 -0.00182 -0.00046 -0.00038 0.00016
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00013 -0.00102 -0.00035 -0.00367 -0.00106
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00269 -0.00566 -0.00142 -0.00307 -0.00015
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00034 -0.00128 -0.00037 -0.00215 -0.00051
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00040 -0.00106 -0.00029 -0.00130 -0.00027
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00008 0.00043 0.00011 0.00018 -0.00001
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00034 0.00124 0.00032 0.00063 0.00002
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00029 0.00044 0.00011 0.00033 0.00004
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00098 0.00167 0.00042 0.00137 0.00020
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.01222 0.02935 0.00712 0.00480 -0.00294
|
|
48 2S -0.00464 0.01119 0.00213 -0.01996 -0.00834
|
|
49 3S 0.00802 -0.02292 -0.00627 -0.02776 -0.00566
|
|
50 4S 0.00071 -0.00183 -0.00049 -0.00179 -0.00031
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00126 -0.00289 -0.00070 -0.00038 0.00032
|
|
53 5PZ -0.00147 0.00355 0.00091 0.00248 0.00027
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY -0.00105 0.00162 0.00049 0.00452 0.00125
|
|
56 6PZ -0.00037 0.00193 0.00054 0.00247 0.00052
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00162 0.00413 0.00107 0.00292 0.00033
|
|
59 7PZ 0.00058 -0.00163 -0.00037 0.00082 0.00052
|
|
60 8D 0 -0.00023 0.00041 0.00011 0.00062 0.00014
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00057 -0.00064 -0.00014 -0.00014 0.00005
|
|
63 8D+2 0.00016 -0.00006 0.00000 0.00043 0.00015
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 -0.00011 0.00029 0.00009 0.00066 0.00018
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 -0.00050 0.00060 0.00012 -0.00040 -0.00022
|
|
68 9D+2 -0.00044 0.00068 0.00016 0.00031 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.01222 0.02935 0.00712 0.00480 -0.00294
|
|
71 2S -0.00464 0.01119 0.00213 -0.01996 -0.00834
|
|
72 3S 0.00802 -0.02292 -0.00627 -0.02776 -0.00566
|
|
73 4S 0.00071 -0.00183 -0.00049 -0.00179 -0.00031
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY -0.00126 0.00289 0.00070 0.00038 -0.00032
|
|
76 5PZ -0.00147 0.00355 0.00091 0.00248 0.00027
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00105 -0.00162 -0.00049 -0.00452 -0.00125
|
|
79 6PZ -0.00037 0.00193 0.00054 0.00247 0.00052
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00162 -0.00413 -0.00107 -0.00292 -0.00033
|
|
82 7PZ 0.00058 -0.00163 -0.00037 0.00082 0.00052
|
|
83 8D 0 -0.00023 0.00041 0.00011 0.00062 0.00014
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00057 0.00064 0.00014 0.00014 -0.00005
|
|
86 8D+2 0.00016 -0.00006 0.00000 0.00043 0.00015
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.00011 0.00029 0.00009 0.00066 0.00018
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00050 -0.00060 -0.00012 0.00040 0.00022
|
|
91 9D+2 -0.00044 0.00068 0.00016 0.00031 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.06585
|
|
8 6PZ 0.00000 0.00000 0.08390
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.08055 0.00000 0.00000 0.09853
|
|
11 7PZ 0.00000 0.00000 0.10733 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.04767 0.00000 0.00000 0.05831
|
|
14 8PZ 0.00000 0.00000 0.06899 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00329 0.00000 0.00000 0.00402
|
|
17 9PZ 0.00000 0.00000 0.00597 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00230 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00434 0.00000 0.00000 -0.00530
|
|
21 10D+2 0.00000 0.00000 0.00159 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00511 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00816 0.00000 0.00000 -0.00998
|
|
26 11D+2 0.00000 0.00000 0.00164 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00214 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.00381 0.00000 0.00000 -0.00466
|
|
31 12D+2 0.00000 0.00000 -0.00094 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00011 0.00000 0.00000 -0.00014
|
|
36 13F+2 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00024 0.00000 0.00000 -0.00030
|
|
40 14F 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00131 0.00000 0.00000 0.00161
|
|
43 14F+2 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.00020 0.00000 0.00000 -0.00024
|
|
47 2 H 1S 0.00000 0.03625 -0.02786 0.00000 0.04434
|
|
48 2S 0.00000 0.05472 -0.04839 0.00000 0.06693
|
|
49 3S 0.00000 0.00892 -0.01985 0.00000 0.01092
|
|
50 4S 0.00000 -0.00164 -0.00084 0.00000 -0.00201
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00000 -0.00221 0.00291 0.00000 -0.00270
|
|
53 5PZ 0.00000 0.00295 -0.00007 0.00000 0.00361
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00000 -0.00247 0.00584 0.00000 -0.00303
|
|
56 6PZ 0.00000 0.00561 0.00189 0.00000 0.00686
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00301 -0.00003 0.00000 0.00368
|
|
59 7PZ 0.00000 -0.00095 0.00344 0.00000 -0.00116
|
|
60 8D 0 0.00000 0.00046 0.00057 0.00000 0.00057
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 0.00000 -0.00140 0.00054 0.00000 -0.00172
|
|
63 8D+2 0.00000 -0.00061 0.00083 0.00000 -0.00075
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00064 0.00080 0.00000 0.00078
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.00021 -0.00142 0.00000 -0.00025
|
|
68 9D+2 0.00000 0.00041 -0.00029 0.00000 0.00050
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 -0.03625 -0.02786 0.00000 -0.04434
|
|
71 2S 0.00000 -0.05472 -0.04839 0.00000 -0.06693
|
|
72 3S 0.00000 -0.00892 -0.01985 0.00000 -0.01092
|
|
73 4S 0.00000 0.00164 -0.00084 0.00000 0.00201
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 -0.00221 -0.00291 0.00000 -0.00270
|
|
76 5PZ 0.00000 -0.00295 -0.00007 0.00000 -0.00361
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 -0.00247 -0.00584 0.00000 -0.00303
|
|
79 6PZ 0.00000 -0.00561 0.00189 0.00000 -0.00686
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 0.00301 0.00003 0.00000 0.00368
|
|
82 7PZ 0.00000 0.00095 0.00344 0.00000 0.00116
|
|
83 8D 0 0.00000 -0.00046 0.00057 0.00000 -0.00057
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.00140 -0.00054 0.00000 -0.00172
|
|
86 8D+2 0.00000 0.00061 0.00083 0.00000 0.00075
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.00064 0.00080 0.00000 -0.00078
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.00021 0.00142 0.00000 -0.00025
|
|
91 9D+2 0.00000 -0.00041 -0.00029 0.00000 -0.00050
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.13746
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.03451
|
|
14 8PZ 0.08805 0.00000 0.00000 0.05705
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00238 0.00000 0.00000
|
|
17 9PZ 0.00761 0.00000 0.00000 0.00496 0.00000
|
|
18 10D 0 -0.00295 0.00000 0.00000 -0.00188 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00314 0.00000 0.00000
|
|
21 10D+2 0.00209 0.00000 0.00000 0.00122 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00657 0.00000 0.00000 -0.00416 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00591 0.00000 0.00000
|
|
26 11D+2 0.00226 0.00000 0.00000 0.00113 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00273 0.00000 0.00000 -0.00178 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.00276 0.00000 0.00000
|
|
31 12D+2 -0.00119 0.00000 0.00000 -0.00080 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00029 0.00000 0.00000 -0.00016 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
36 13F+2 -0.00059 0.00000 0.00000 -0.00030 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
40 14F 0 0.00003 0.00000 0.00000 0.00004 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00095 0.00000 0.00000
|
|
43 14F+2 0.00037 0.00000 0.00000 0.00031 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
47 2 H 1S -0.03663 0.00000 0.02624 -0.02147 0.00000
|
|
48 2S -0.06266 0.00000 0.03961 -0.03869 0.00000
|
|
49 3S -0.02504 0.00000 0.00646 -0.01684 0.00000
|
|
50 4S -0.00104 0.00000 -0.00119 -0.00074 0.00000
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY 0.00383 0.00000 -0.00160 0.00225 0.00000
|
|
53 5PZ -0.00018 0.00000 0.00214 0.00007 0.00000
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00748 0.00000 -0.00179 0.00477 0.00000
|
|
56 6PZ 0.00240 0.00000 0.00406 0.00160 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.00014 0.00000 0.00218 0.00012 0.00000
|
|
59 7PZ 0.00447 0.00000 -0.00069 0.00272 0.00000
|
|
60 8D 0 0.00073 0.00000 0.00033 0.00048 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 5PZ 0.00000 0.00005 0.00002 0.00000 -0.00003
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 0.00001 -0.00004 0.00000 -0.00008
|
|
79 6PZ 0.00000 0.00013 0.00007 0.00000 -0.00004
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 -0.00005 -0.00002 0.00000 0.00003
|
|
82 7PZ 0.00000 0.00001 0.00003 0.00000 0.00004
|
|
83 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00002 0.00001 0.00000 -0.00002
|
|
86 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00002 0.00002 0.00000 0.00001
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 9D+1 0.00000
|
|
67 9D-1 0.00000 0.00003
|
|
68 9D+2 0.00000 0.00001 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S 0.00000 0.00078 0.00000 0.00000 0.03589
|
|
71 2S 0.00000 0.00114 -0.00007 0.00000 0.05130
|
|
72 3S 0.00000 0.00029 -0.00003 0.00000 0.00910
|
|
73 4S 0.00000 0.00000 0.00001 0.00000 -0.00087
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00008 0.00001 0.00000 0.00285
|
|
76 5PZ 0.00000 0.00003 -0.00001 0.00000 0.00223
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00000 0.00011 0.00001 0.00000 0.00343
|
|
79 6PZ 0.00000 -0.00001 -0.00004 0.00000 0.00265
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 -0.00003 0.00001 0.00000 -0.00234
|
|
82 7PZ 0.00000 -0.00008 -0.00002 0.00000 -0.00216
|
|
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00009
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00002 0.00000 0.00000 0.00109
|
|
86 8D+2 0.00000 -0.00002 0.00000 0.00000 -0.00068
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 -0.00001 -0.00001 0.00000 0.00008
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.00003 -0.00001 0.00000 -0.00055
|
|
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00045
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 2S 0.07728
|
|
72 3S 0.01703 0.00677
|
|
73 4S -0.00106 0.00006 0.00006
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00403 0.00075 -0.00005 0.00000 0.00024
|
|
76 5PZ 0.00294 0.00021 -0.00009 0.00000 0.00016
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00552 0.00167 -0.00001 0.00000 0.00030
|
|
79 6PZ 0.00371 0.00024 -0.00017 0.00000 0.00014
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.00304 -0.00017 0.00010 0.00000 -0.00017
|
|
82 7PZ -0.00315 -0.00076 0.00001 0.00000 -0.00020
|
|
83 8D 0 0.00008 -0.00008 -0.00002 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00159 0.00027 -0.00003 0.00000 0.00008
|
|
86 8D+2 -0.00104 -0.00026 0.00001 0.00000 -0.00006
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00007 -0.00010 -0.00002 0.00000 -0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00080 -0.00024 -0.00001 0.00000 -0.00006
|
|
91 9D+2 0.00061 0.00008 -0.00001 0.00000 0.00004
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00018
|
|
77 6PX 0.00000 0.00000
|
|
78 6PY 0.00013 0.00000 0.00050
|
|
79 6PZ 0.00027 0.00000 0.00008 0.00053
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY -0.00019 0.00000 -0.00013 -0.00027 0.00000
|
|
82 7PZ -0.00009 0.00000 -0.00028 -0.00002 0.00000
|
|
83 8D 0 0.00002 0.00000 -0.00002 0.00005 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00008 0.00000 0.00009 0.00011 0.00000
|
|
86 8D+2 -0.00003 0.00000 -0.00008 -0.00004 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00003 0.00000 -0.00003 0.00007 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 -0.00001 0.00000 -0.00009 0.00004 0.00000
|
|
91 9D+2 0.00003 0.00000 0.00004 0.00003 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 7PY 0.00021
|
|
82 7PZ 0.00010 0.00019
|
|
83 8D 0 -0.00002 0.00001 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00008 -0.00005 0.00001 0.00000 0.00004
|
|
86 8D+2 0.00003 0.00005 0.00000 0.00000 -0.00002
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00001 0.00007 0.00001 0.00000 -0.00001
|
|
91 9D+2 -0.00003 -0.00003 0.00000 0.00000 0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00001
|
|
87 8D-2 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00001
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00001 0.00000 0.00002 0.00000 0.00003
|
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.99606
|
|
2 2S -0.02344 0.52896
|
|
3 3S 0.01454 0.10370 0.03935
|
|
4 4S -0.02344 0.34613 0.05805 0.38040
|
|
5 5S -0.00136 0.02710 0.00390 0.04919 0.01179
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S -0.00024 0.01305 0.00123 0.00276 -0.00121
|
|
48 2S -0.00064 0.01035 0.00114 -0.02409 -0.00836
|
|
49 3S 0.00108 -0.02190 -0.00330 -0.04095 -0.00925
|
|
50 4S 0.00005 -0.00095 -0.00013 -0.00176 -0.00051
|
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PY -0.00005 0.00115 0.00018 0.00008 -0.00002
|
|
53 5PZ -0.00005 0.00114 0.00020 0.00045 0.00001
|
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6PY 0.00023 -0.00147 -0.00035 -0.00302 -0.00028
|
|
56 6PZ -0.00007 0.00142 0.00032 0.00134 0.00009
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00021 -0.00315 -0.00050 -0.00265 -0.00019
|
|
59 7PZ 0.00006 -0.00101 -0.00014 0.00061 0.00024
|
|
60 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
|
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8D-1 -0.00010 0.00025 0.00007 0.00002 0.00000
|
|
63 8D+2 -0.00002 0.00001 0.00000 -0.00003 0.00000
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9D 0 0.00000 0.00003 0.00001 0.00003 0.00000
|
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00013 -0.00047 -0.00009 0.00017 0.00002
|
|
68 9D+2 0.00007 -0.00033 -0.00007 -0.00008 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 3 H 1S -0.00024 0.01305 0.00123 0.00276 -0.00121
|
|
71 2S -0.00064 0.01035 0.00114 -0.02409 -0.00836
|
|
72 3S 0.00108 -0.02190 -0.00330 -0.04095 -0.00925
|
|
73 4S 0.00005 -0.00095 -0.00013 -0.00176 -0.00051
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY -0.00005 0.00115 0.00018 0.00008 -0.00002
|
|
76 5PZ -0.00005 0.00114 0.00020 0.00045 0.00001
|
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 6PY 0.00023 -0.00147 -0.00035 -0.00302 -0.00028
|
|
79 6PZ -0.00007 0.00142 0.00032 0.00134 0.00009
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00021 -0.00315 -0.00050 -0.00265 -0.00019
|
|
82 7PZ 0.00006 -0.00101 -0.00014 0.00061 0.00024
|
|
83 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00010 0.00025 0.00007 0.00002 0.00000
|
|
86 8D+2 -0.00002 0.00001 0.00000 -0.00003 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00003 0.00001 0.00003 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00013 -0.00047 -0.00009 0.00017 0.00002
|
|
91 9D+2 0.00007 -0.00033 -0.00007 -0.00008 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.11891
|
|
7 6PY 0.00000 0.13171
|
|
8 6PZ 0.00000 0.00000 0.16780
|
|
9 7PX 0.09752 0.00000 0.00000 0.21529
|
|
10 7PY 0.00000 0.09819 0.00000 0.00000 0.19706
|
|
11 7PZ 0.00000 0.00000 0.13082 0.00000 0.00000
|
|
12 8PX 0.02454 0.00000 0.00000 0.10142 0.00000
|
|
13 8PY 0.00000 0.02071 0.00000 0.00000 0.07783
|
|
14 8PZ 0.00000 0.00000 0.02998 0.00000 0.00000
|
|
15 9PX 0.00052 0.00000 0.00000 0.00291 0.00000
|
|
16 9PY 0.00000 0.00035 0.00000 0.00000 0.00178
|
|
17 9PZ 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 H 1S 0.00000 0.00601 0.00375 0.00000 0.02752
|
|
48 2S 0.00000 0.01323 0.00948 0.00000 0.04859
|
|
49 3S 0.00000 0.00074 0.00134 0.00000 0.00342
|
|
50 4S 0.00000 -0.00002 0.00001 0.00000 -0.00009
|
|
51 5PX 0.00013 0.00000 0.00000 0.00070 0.00000
|
|
52 5PY 0.00000 0.00051 0.00075 0.00000 0.00076
|
|
53 5PZ 0.00000 0.00076 0.00001 0.00000 0.00181
|
|
54 6PX 0.00125 0.00000 0.00000 0.00494 0.00000
|
|
55 6PY 0.00000 0.00032 0.00191 0.00000 0.00011
|
|
56 6PZ 0.00000 0.00184 0.00002 0.00000 0.00470
|
|
57 7PX 0.00031 0.00000 0.00000 0.00155 0.00000
|
|
58 7PY 0.00000 0.00029 0.00000 0.00000 0.00143
|
|
59 7PZ 0.00000 -0.00006 0.00042 0.00000 -0.00024
|
|
60 8D 0 0.00000 0.00010 0.00010 0.00000 0.00020
|
|
61 8D+1 0.00010 0.00000 0.00000 0.00024 0.00000
|
|
62 8D-1 0.00000 0.00062 0.00015 0.00000 0.00044
|
|
63 8D+2 0.00000 0.00009 0.00027 0.00000 -0.00006
|
|
64 8D-2 0.00014 0.00000 0.00000 0.00036 0.00000
|
|
65 9D 0 0.00000 0.00015 0.00025 0.00000 0.00045
|
|
66 9D+1 0.00025 0.00000 0.00000 0.00085 0.00000
|
|
67 9D-1 0.00000 0.00000 0.00018 0.00000 -0.00004
|
|
68 9D+2 0.00000 0.00007 -0.00004 0.00000 0.00027
|
|
69 9D-2 0.00031 0.00000 0.00000 0.00102 0.00000
|
|
70 3 H 1S 0.00000 0.00601 0.00375 0.00000 0.02752
|
|
71 2S 0.00000 0.01323 0.00948 0.00000 0.04859
|
|
72 3S 0.00000 0.00074 0.00134 0.00000 0.00342
|
|
73 4S 0.00000 -0.00002 0.00001 0.00000 -0.00009
|
|
74 5PX 0.00013 0.00000 0.00000 0.00070 0.00000
|
|
75 5PY 0.00000 0.00051 0.00075 0.00000 0.00076
|
|
76 5PZ 0.00000 0.00076 0.00001 0.00000 0.00181
|
|
77 6PX 0.00125 0.00000 0.00000 0.00494 0.00000
|
|
78 6PY 0.00000 0.00032 0.00191 0.00000 0.00011
|
|
79 6PZ 0.00000 0.00184 0.00002 0.00000 0.00470
|
|
80 7PX 0.00031 0.00000 0.00000 0.00155 0.00000
|
|
81 7PY 0.00000 0.00029 0.00000 0.00000 0.00143
|
|
82 7PZ 0.00000 -0.00006 0.00042 0.00000 -0.00024
|
|
83 8D 0 0.00000 0.00010 0.00010 0.00000 0.00020
|
|
84 8D+1 0.00010 0.00000 0.00000 0.00024 0.00000
|
|
85 8D-1 0.00000 0.00062 0.00015 0.00000 0.00044
|
|
86 8D+2 0.00000 0.00009 0.00027 0.00000 -0.00006
|
|
87 8D-2 0.00014 0.00000 0.00000 0.00036 0.00000
|
|
88 9D 0 0.00000 0.00015 0.00025 0.00000 0.00045
|
|
89 9D+1 0.00025 0.00000 0.00000 0.00085 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00018 0.00000 -0.00004
|
|
91 9D+2 0.00000 0.00007 -0.00004 0.00000 0.00027
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82 7PZ 0.00008 0.00000 0.00000 0.00021 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00001 0.00000 0.00000 0.00005 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8D+1 0.00001
|
|
62 8D-1 0.00000 0.00007
|
|
63 8D+2 0.00000 0.00000 0.00003
|
|
64 8D-2 0.00000 0.00000 0.00000 0.00001
|
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
68 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
71 2S 0.00000 0.00000 0.00000 0.00000 0.00046
|
|
72 3S 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
78 6PY 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
79 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 9D+1 0.00003
|
|
67 9D-1 0.00000 0.00006
|
|
68 9D+2 0.00000 0.00000 0.00001
|
|
69 9D-2 0.00000 0.00000 0.00000 0.00002
|
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07179
|
|
71 2S 0.00000 0.00000 0.00006 0.00000 0.07246
|
|
72 3S 0.00000 0.00000 0.00001 0.00000 0.00680
|
|
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00025
|
|
74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 7PZ 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
71 72 73 74 75
|
|
71 2S 0.15456
|
|
72 3S 0.02686 0.01354
|
|
73 4S -0.00079 0.00009 0.00012
|
|
74 5PX 0.00000 0.00000 0.00000 0.00008
|
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 6PX 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 5PZ 0.00037
|
|
77 6PX 0.00000 0.00069
|
|
78 6PY 0.00000 0.00000 0.00100
|
|
79 6PZ 0.00033 0.00000 0.00000 0.00105
|
|
80 7PX 0.00000 0.00016 0.00000 0.00000 0.00011
|
|
81 7PY 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
82 7PZ -0.00003 0.00000 0.00000 -0.00002 0.00000
|
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 7PY 0.00041
|
|
82 7PZ 0.00000 0.00038
|
|
83 8D 0 0.00000 0.00000 0.00001
|
|
84 8D+1 0.00000 0.00000 0.00000 0.00001
|
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 8D+2 0.00003
|
|
87 8D-2 0.00000 0.00001
|
|
88 9D 0 0.00000 0.00000 0.00003
|
|
89 9D+1 0.00000 0.00000 0.00000 0.00003
|
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
91 92
|
|
91 9D+2 0.00001
|
|
92 9D-2 0.00000 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96368 0.98184 0.98184 0.00000
|
|
2 2S 0.97871 0.48935 0.48935 0.00000
|
|
3 3S 0.21666 0.10833 0.10833 0.00000
|
|
4 4S 0.67609 0.33805 0.33805 0.00000
|
|
5 5S 0.05171 0.02585 0.02585 0.00000
|
|
6 6PX 0.24646 0.24646 0.00000 0.24646
|
|
7 6PY 0.30024 0.15012 0.15012 0.00000
|
|
8 6PZ 0.36639 0.18319 0.18319 0.00000
|
|
9 7PX 0.43642 0.43642 0.00000 0.43642
|
|
10 7PY 0.55340 0.27670 0.27670 0.00000
|
|
11 7PZ 0.67389 0.33694 0.33694 0.00000
|
|
12 8PX 0.25672 0.25672 0.00000 0.25672
|
|
13 8PY 0.29838 0.14919 0.14919 0.00000
|
|
14 8PZ 0.38774 0.19387 0.19387 0.00000
|
|
15 9PX 0.01104 0.01104 0.00000 0.01104
|
|
16 9PY 0.01023 0.00511 0.00511 0.00000
|
|
17 9PZ 0.01741 0.00870 0.00870 0.00000
|
|
18 10D 0 0.00053 0.00027 0.00027 0.00000
|
|
19 10D+1 0.00022 0.00022 0.00000 0.00022
|
|
20 10D-1 0.00395 0.00197 0.00197 0.00000
|
|
21 10D+2 0.00079 0.00040 0.00040 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00256 0.00128 0.00128 0.00000
|
|
24 11D+1 0.00089 0.00089 0.00000 0.00089
|
|
25 11D-1 0.01810 0.00905 0.00905 0.00000
|
|
26 11D+2 0.00322 0.00161 0.00161 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00092 0.00046 0.00046 0.00000
|
|
29 12D+1 0.00049 0.00049 0.00000 0.00049
|
|
30 12D-1 0.00714 0.00357 0.00357 0.00000
|
|
31 12D+2 -0.00044 -0.00022 -0.00022 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00007 0.00004 0.00004 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00004 -0.00002 -0.00002 0.00000
|
|
36 13F+2 0.00044 0.00022 0.00022 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00001 -0.00001 0.00000 -0.00001
|
|
39 13F-3 0.00009 0.00004 0.00004 0.00000
|
|
40 14F 0 0.00004 0.00002 0.00002 0.00000
|
|
41 14F+1 -0.00001 -0.00001 0.00000 -0.00001
|
|
42 14F-1 0.00081 0.00040 0.00040 0.00000
|
|
43 14F+2 0.00020 0.00010 0.00010 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.00005 -0.00005 0.00000 -0.00005
|
|
46 14F-3 0.00011 0.00005 0.00005 0.00000
|
|
47 2 H 1S 0.25752 0.12876 0.12876 0.00000
|
|
48 2S 0.41978 0.20989 0.20989 0.00000
|
|
49 3S 0.00931 0.00465 0.00465 0.00000
|
|
50 4S -0.00254 -0.00127 -0.00127 0.00000
|
|
51 5PX 0.00165 0.00165 0.00000 0.00165
|
|
52 5PY 0.00674 0.00337 0.00337 0.00000
|
|
53 5PZ 0.00546 0.00273 0.00273 0.00000
|
|
54 6PX 0.01236 0.01236 0.00000 0.01236
|
|
55 6PY 0.00749 0.00374 0.00374 0.00000
|
|
56 6PZ 0.01420 0.00710 0.00710 0.00000
|
|
57 7PX 0.00503 0.00503 0.00000 0.00503
|
|
58 7PY 0.00178 0.00089 0.00089 0.00000
|
|
59 7PZ 0.00607 0.00303 0.00303 0.00000
|
|
60 8D 0 0.00096 0.00048 0.00048 0.00000
|
|
61 8D+1 0.00041 0.00041 0.00000 0.00041
|
|
62 8D-1 0.00143 0.00071 0.00071 0.00000
|
|
63 8D+2 0.00065 0.00033 0.00033 0.00000
|
|
64 8D-2 0.00066 0.00066 0.00000 0.00066
|
|
65 9D 0 0.00317 0.00159 0.00159 0.00000
|
|
66 9D+1 0.00165 0.00165 0.00000 0.00165
|
|
67 9D-1 0.00148 0.00074 0.00074 0.00000
|
|
68 9D+2 0.00001 0.00001 0.00001 0.00000
|
|
69 9D-2 0.00215 0.00215 0.00000 0.00215
|
|
70 3 H 1S 0.25752 0.12876 0.12876 0.00000
|
|
71 2S 0.41978 0.20989 0.20989 0.00000
|
|
72 3S 0.00931 0.00465 0.00465 0.00000
|
|
73 4S -0.00254 -0.00127 -0.00127 0.00000
|
|
74 5PX 0.00165 0.00165 0.00000 0.00165
|
|
75 5PY 0.00674 0.00337 0.00337 0.00000
|
|
76 5PZ 0.00546 0.00273 0.00273 0.00000
|
|
77 6PX 0.01236 0.01236 0.00000 0.01236
|
|
78 6PY 0.00749 0.00374 0.00374 0.00000
|
|
79 6PZ 0.01420 0.00710 0.00710 0.00000
|
|
80 7PX 0.00503 0.00503 0.00000 0.00503
|
|
81 7PY 0.00178 0.00089 0.00089 0.00000
|
|
82 7PZ 0.00607 0.00303 0.00303 0.00000
|
|
83 8D 0 0.00096 0.00048 0.00048 0.00000
|
|
84 8D+1 0.00041 0.00041 0.00000 0.00041
|
|
85 8D-1 0.00143 0.00071 0.00071 0.00000
|
|
86 8D+2 0.00065 0.00033 0.00033 0.00000
|
|
87 8D-2 0.00066 0.00066 0.00000 0.00066
|
|
88 9D 0 0.00317 0.00159 0.00159 0.00000
|
|
89 9D+1 0.00165 0.00165 0.00000 0.00165
|
|
90 9D-1 0.00148 0.00074 0.00074 0.00000
|
|
91 9D+2 0.00001 0.00001 0.00001 0.00000
|
|
92 9D-2 0.00215 0.00215 0.00000 0.00215
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 N 6.918293 0.283444 0.283444
|
|
2 H 0.283444 0.456742 0.017225
|
|
3 H 0.283444 0.017225 0.456742
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 N 0.908730 0.021718 0.021718
|
|
2 H 0.021718 0.001618 0.000581
|
|
3 H 0.021718 0.000581 0.001618
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.485180 0.952167
|
|
2 H 0.242590 0.023917
|
|
3 H 0.242590 0.023917
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 22.0059
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.8949 Tot= 1.8949
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.1753 YY= -5.5246 ZZ= -7.5826
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.4144 YY= 1.2362 ZZ= -0.8218
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7999 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.4077 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.4188 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.6917 YYYY= -9.3388 ZZZZ= -11.2000 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.9659 XXZZ= -3.0123 YYZZ= -3.0453
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.514065668132D+00 E-N=-1.455649903560D+02 KE= 5.548489405549D+01
|
|
Symmetry A1 KE= 5.113869171234D+01
|
|
Symmetry A2 KE=-3.217976848912D-20
|
|
Symmetry B1 KE= 1.711223226133D+00
|
|
Symmetry B2 KE= 2.634979117019D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.597552 22.128812
|
|
2 (A1)--O -1.154577 1.839579
|
|
3 (B2)--O -0.642617 1.317490
|
|
4 (A1)--O -0.507979 1.600954
|
|
5 (B1)--O -0.504556 1.711223
|
|
6 (A1)--V 0.028554 0.076636
|
|
7 (B2)--V 0.047421 0.067476
|
|
8 (A1)--V 0.122382 0.204393
|
|
9 (B1)--V 0.122564 0.185558
|
|
10 (A1)--V 0.155309 0.341684
|
|
11 (B2)--V 0.165412 0.210801
|
|
12 (B2)--V 0.216174 0.404613
|
|
13 (A1)--V 0.231906 0.288182
|
|
14 (A2)--V 0.253722 0.282456
|
|
15 (A1)--V 0.281487 0.442591
|
|
16 (B1)--V 0.281660 0.384265
|
|
17 (B2)--V 0.361660 0.386692
|
|
18 (A1)--V 0.417280 0.874552
|
|
19 (B2)--V 0.448283 0.883784
|
|
20 (B2)--V 0.483602 0.654752
|
|
21 (A1)--V 0.501760 0.596342
|
|
22 (B1)--V 0.537920 0.616863
|
|
23 (A2)--V 0.571556 0.644495
|
|
24 (A1)--V 0.577121 0.679042
|
|
25 (A1)--V 0.742159 1.118741
|
|
26 (B1)--V 0.768902 1.316957
|
|
27 (B2)--V 0.798167 1.243456
|
|
28 (A1)--V 0.804585 1.583166
|
|
29 (B1)--V 0.852749 0.959181
|
|
30 (A1)--V 0.891694 0.983206
|
|
31 (A2)--V 0.906113 0.986521
|
|
32 (B2)--V 0.907271 1.098612
|
|
33 (B2)--V 1.001676 1.333969
|
|
34 (B1)--V 1.003116 1.200408
|
|
35 (A1)--V 1.008691 1.597554
|
|
36 (B2)--V 1.068048 1.226533
|
|
37 (B2)--V 1.100535 1.342962
|
|
38 (A2)--V 1.133305 1.177902
|
|
39 (A1)--V 1.142401 1.269739
|
|
40 (A1)--V 1.295827 1.631244
|
|
41 (A2)--V 1.302778 1.589726
|
|
42 (B1)--V 1.372842 1.763313
|
|
43 (A1)--V 1.404937 1.882612
|
|
44 (A1)--V 1.660279 1.854090
|
|
45 (B1)--V 1.667882 1.822339
|
|
46 (B2)--V 1.712151 1.900212
|
|
47 (A2)--V 1.743701 1.862498
|
|
48 (B2)--V 1.761448 2.031181
|
|
49 (A1)--V 1.842360 1.990056
|
|
50 (B1)--V 1.895244 1.997578
|
|
51 (B2)--V 2.007592 2.790335
|
|
52 (A1)--V 2.019896 2.788058
|
|
53 (B1)--V 2.103171 2.653592
|
|
54 (B2)--V 2.121090 2.374566
|
|
55 (A1)--V 2.222331 3.444467
|
|
56 (B2)--V 2.333798 2.843014
|
|
57 (A2)--V 2.350399 2.705471
|
|
58 (A1)--V 2.445178 3.363506
|
|
59 (A1)--V 3.283549 4.505250
|
|
60 (B2)--V 3.321948 4.383979
|
|
61 (B1)--V 3.560052 6.985865
|
|
62 (A2)--V 3.927804 4.383613
|
|
63 (A1)--V 3.968150 5.766046
|
|
64 (B1)--V 3.995386 4.435449
|
|
65 (A1)--V 4.000814 5.691603
|
|
66 (B2)--V 4.070116 4.571862
|
|
67 (A2)--V 4.142665 4.647656
|
|
68 (B1)--V 4.175288 4.723739
|
|
69 (B2)--V 4.228980 5.057615
|
|
70 (A1)--V 4.303120 4.892195
|
|
71 (B2)--V 4.405300 6.782484
|
|
72 (A1)--V 4.521761 5.526179
|
|
73 (B2)--V 4.643082 5.293440
|
|
74 (A2)--V 4.678397 5.084538
|
|
75 (B1)--V 4.800466 5.617663
|
|
76 (A1)--V 4.875279 6.057848
|
|
77 (B2)--V 4.960577 5.498515
|
|
78 (A1)--V 5.044652 6.423693
|
|
79 (B2)--V 5.123011 6.445427
|
|
80 (B1)--V 5.224018 6.499078
|
|
81 (B1)--V 5.255730 6.355059
|
|
82 (A2)--V 5.376399 6.938724
|
|
83 (A1)--V 5.469843 7.311049
|
|
84 (B1)--V 5.871340 6.803480
|
|
85 (A1)--V 5.917694 7.138045
|
|
86 (B2)--V 5.955048 7.264272
|
|
87 (A2)--V 6.052804 6.954510
|
|
88 (A1)--V 6.068626 8.645811
|
|
89 (B2)--V 6.472310 7.839344
|
|
90 (A1)--V 6.493330 7.680488
|
|
91 (B2)--V 7.559583 9.272145
|
|
92 (A1)--V 14.530113 35.406600
|
|
Total kinetic energy from orbitals= 5.719611728163D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 2.176971 -1.087022 -1.089949
|
|
2 Atom -0.010308 0.028426 -0.018118
|
|
3 Atom -0.010308 0.028426 -0.018118
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.092941
|
|
3 Atom 0.000000 0.000000 0.092941
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.0899 -42.037 -15.000 -14.022 0.0000 0.0000 1.0000
|
|
1 N(14) Bbb -1.0870 -41.924 -14.960 -13.984 0.0000 1.0000 0.0000
|
|
Bcc 2.1770 83.961 29.959 28.006 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0907 -48.370 -17.260 -16.135 0.0000 0.6153 0.7883
|
|
2 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000
|
|
Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 -0.6153
|
|
|
|
Baa -0.0907 -48.370 -17.260 -16.135 0.0000 -0.6153 0.7883
|
|
3 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000
|
|
Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 0.6153
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 8.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2N1(2)\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.0312
|
|
8471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B
|
|
1\HF=-55.5825637\MP2=-55.7769956\MP3=-55.7919821\PUHF=-55.5825637\PMP2
|
|
-0=-55.7769956\MP4SDQ=-55.7931817\CCSD=-55.7934472\CCSD(T)=-55.799794\
|
|
RMSD=4.185e-09\PG=C02V [C2(N1),SGV(H2)]\\@
|
|
|
|
|
|
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
|
|
Job cpu time: 0 days 1 hours 32 minutes 43.8 seconds.
|
|
File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:32:48 2019.
|