8138 lines
544 KiB
Plaintext
8138 lines
544 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=HCO.inp
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Output=HCO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-127659.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 127660.
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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 07:25:37 2019, MaxMem= 13421772800 cpu: 1.5
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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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C
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O 1 CO
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H 1 CH 2 HCO
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Variables:
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CO 1.17621
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CH 1.1286
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HCO 124.03532
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 12 16 1
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AtmWgt= 12.0000000 15.9949146 1.0078250
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NucSpn= 0 0 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460
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AtZNuc= 6.0000000 8.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.176211
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3 1 0 0.935259 0.000000 -0.631679
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 O 1.176211 0.000000
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3 H 1.128595 2.035479 0.000000
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Stoichiometry CHO(2)
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Framework group CS[SG(CHO)]
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Deg. of freedom 3
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.062351 0.585200 0.000000
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2 8 0 0.062351 -0.591010 0.000000
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3 1 0 -0.872908 1.216880 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
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Leave Link 202 at Fri Apr 5 07:25:37 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: 6 primitive shells out of 71 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000
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0.4402000000D-01 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.117825528522 1.105868501355 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.117825528522 1.105868501355 0.000000000000
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.117825528522 1.105868501355 0.000000000000
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.117825528522 1.105868501355 0.000000000000
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0.3569000000D-01 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.117825528522 1.105868501355 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.117825528522 1.105868501355 0.000000000000
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.117825528522 1.105868501355 0.000000000000
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0.1000000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.117825528522 1.105868501355 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.117825528522 1.105868501355 0.000000000000
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0.2680000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 7 bf 47 - 47 0.117825528522 -1.116847539523 0.000000000000
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O2 Shell 16 S 6 bf 48 - 48 0.117825528522 -1.116847539523 0.000000000000
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 17 S 1 bf 49 - 49 0.117825528522 -1.116847539523 0.000000000000
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 18 S 1 bf 50 - 50 0.117825528522 -1.116847539523 0.000000000000
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 19 S 1 bf 51 - 51 0.117825528522 -1.116847539523 0.000000000000
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0.7376000000D-01 0.1000000000D+01
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Atom O2 Shell 20 P 3 bf 52 - 54 0.117825528522 -1.116847539523 0.000000000000
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 21 P 1 bf 55 - 57 0.117825528522 -1.116847539523 0.000000000000
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 22 P 1 bf 58 - 60 0.117825528522 -1.116847539523 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 23 P 1 bf 61 - 63 0.117825528522 -1.116847539523 0.000000000000
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0.5974000000D-01 0.1000000000D+01
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Atom O2 Shell 24 D 1 bf 64 - 68 0.117825528522 -1.116847539523 0.000000000000
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 25 D 1 bf 69 - 73 0.117825528522 -1.116847539523 0.000000000000
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 26 D 1 bf 74 - 78 0.117825528522 -1.116847539523 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 27 F 1 bf 79 - 85 0.117825528522 -1.116847539523 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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|
Atom O2 Shell 28 F 1 bf 86 - 92 0.117825528522 -1.116847539523 0.000000000000
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|
0.5000000000D+00 0.1000000000D+01
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|
Atom H3 Shell 29 S 3 bf 93 - 93 -1.649557399306 2.299569308049 0.000000000000
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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 30 S 1 bf 94 - 94 -1.649557399306 2.299569308049 0.000000000000
|
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|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 31 S 1 bf 95 - 95 -1.649557399306 2.299569308049 0.000000000000
|
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|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 32 S 1 bf 96 - 96 -1.649557399306 2.299569308049 0.000000000000
|
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|
0.2526000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 33 P 1 bf 97 - 99 -1.649557399306 2.299569308049 0.000000000000
|
||
|
0.1407000000D+01 0.1000000000D+01
|
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|
Atom H3 Shell 34 P 1 bf 100 - 102 -1.649557399306 2.299569308049 0.000000000000
|
||
|
0.3880000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 35 P 1 bf 103 - 105 -1.649557399306 2.299569308049 0.000000000000
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 36 D 1 bf 106 - 110 -1.649557399306 2.299569308049 0.000000000000
|
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|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 37 D 1 bf 111 - 115 -1.649557399306 2.299569308049 0.000000000000
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
There are 92 symmetry adapted cartesian basis functions of A' symmetry.
|
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|
There are 43 symmetry adapted cartesian basis functions of A" symmetry.
|
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|
There are 76 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 39 symmetry adapted basis functions of A" symmetry.
|
||
|
115 basis functions, 171 primitive gaussians, 135 cartesian basis functions
|
||
|
8 alpha electrons 7 beta electrons
|
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|
nuclear repulsion energy 26.4883024281 Hartrees.
|
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|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
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|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
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|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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|
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
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|
One-electron integrals computed using PRISM.
|
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|
NBasis= 115 RedAO= T EigKep= 2.27D-04 NBF= 76 39
|
||
|
NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 76 39
|
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|
Leave Link 302 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 4.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -113.300992847907
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A')
|
||
|
Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
||
|
(A') (A") (A') (A") (A') (A') (A') (A") (A') (A')
|
||
|
(A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
|
||
|
(A') (A') (A') (A") (A") (A') (A") (A') (A") (A')
|
||
|
(A') (A') (A") (A') (A') (A") (A") (A') (A') (A')
|
||
|
(A") (A') (A') (A') (A") (A") (A') (A') (A") (A')
|
||
|
(A') (A") (A') (A") (A') (A') (A') (A") (A') (A")
|
||
|
(A') (A") (A') (A") (A') (A') (A") (A") (A') (A')
|
||
|
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
|
||
|
(A') (A') (A') (A") (A') (A") (A') (A") (A') (A")
|
||
|
(A') (A') (A") (A') (A') (A') (A')
|
||
|
The electronic state of the initial guess is 2-A'.
|
||
|
Leave Link 401 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 5.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33882027.
|
||
|
IVT= 77474 IEndB= 77474 NGot= 13421772800 MDV= 13399154090
|
||
|
LenX= 13399154090 LenY= 13399135424
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -113.235337418228
|
||
|
DIIS: error= 2.67D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -113.235337418228 IErMin= 1 ErrMin= 2.67D-02
|
||
|
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.78D-01
|
||
|
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.127 Goal= None Shift= 0.000
|
||
|
GapD= 0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=1.77D-03 MaxDP=5.70D-02 OVMax= 8.76D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -113.260236309285 Delta-E= -0.024898891056 Rises=F Damp=T
|
||
|
DIIS: error= 1.45D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -113.260236309285 IErMin= 2 ErrMin= 1.45D-02
|
||
|
ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-02 BMatP= 1.78D-01
|
||
|
IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
|
||
|
Coeff-Com: -0.646D+00 0.165D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.553D+00 0.155D+01
|
||
|
Gap= 0.127 Goal= None Shift= 0.000
|
||
|
RMSDP=1.44D-03 MaxDP=3.63D-02 DE=-2.49D-02 OVMax= 9.56D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -113.280676789292 Delta-E= -0.020440480007 Rises=F Damp=F
|
||
|
DIIS: error= 9.87D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -113.280676789292 IErMin= 3 ErrMin= 9.87D-03
|
||
|
ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 4.13D-02
|
||
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02
|
||
|
Coeff-Com: -0.412D+00 0.775D+00 0.637D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.372D+00 0.698D+00 0.673D+00
|
||
|
Gap= 0.125 Goal= None Shift= 0.000
|
||
|
RMSDP=1.37D-03 MaxDP=4.11D-02 DE=-2.04D-02 OVMax= 6.32D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -113.288015309176 Delta-E= -0.007338519885 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -113.288015309176 IErMin= 4 ErrMin= 1.21D-03
|
||
|
ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.05D-02
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
|
||
|
Coeff-Com: -0.884D-01 0.158D+00 0.163D+00 0.768D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.874D-01 0.156D+00 0.161D+00 0.770D+00
|
||
|
Gap= 0.121 Goal= None Shift= 0.000
|
||
|
RMSDP=1.44D-03 MaxDP=4.68D-02 DE=-7.34D-03 OVMax= 2.61D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -113.288409918983 Delta-E= -0.000394609807 Rises=F Damp=F
|
||
|
DIIS: error= 8.97D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -113.288409918983 IErMin= 5 ErrMin= 8.97D-04
|
||
|
ErrMax= 8.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 1.89D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03
|
||
|
Coeff-Com: 0.380D-01-0.683D-01-0.130D+00 0.124D+00 0.104D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.376D-01-0.676D-01-0.129D+00 0.123D+00 0.104D+01
|
||
|
Gap= 0.122 Goal= None Shift= 0.000
|
||
|
RMSDP=1.36D-03 MaxDP=4.20D-02 DE=-3.95D-04 OVMax= 2.30D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -113.288585170022 Delta-E= -0.000175251039 Rises=F Damp=F
|
||
|
DIIS: error= 5.18D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -113.288585170022 IErMin= 6 ErrMin= 5.18D-04
|
||
|
ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 9.93D-05
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03
|
||
|
Coeff-Com: 0.338D-01-0.600D-01-0.112D+00-0.523D-02 0.534D+00 0.610D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.337D-01-0.597D-01-0.112D+00-0.520D-02 0.531D+00 0.612D+00
|
||
|
Gap= 0.122 Goal= None Shift= 0.000
|
||
|
RMSDP=9.26D-04 MaxDP=3.06D-02 DE=-1.75D-04 OVMax= 1.39D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -113.288659042255 Delta-E= -0.000073872233 Rises=F Damp=F
|
||
|
DIIS: error= 3.64D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -113.288659042255 IErMin= 7 ErrMin= 3.64D-04
|
||
|
ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 3.08D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03
|
||
|
Coeff-Com: 0.599D-02-0.102D-01-0.272D-01 0.490D-01-0.730D-01 0.131D+00
|
||
|
Coeff-Com: 0.924D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.597D-02-0.102D-01-0.271D-01 0.489D-01-0.727D-01 0.131D+00
|
||
|
Coeff: 0.924D+00
|
||
|
Gap= 0.122 Goal= None Shift= 0.000
|
||
|
RMSDP=2.27D-04 MaxDP=7.61D-03 DE=-7.39D-05 OVMax= 4.47D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -113.288691262831 Delta-E= -0.000032220576 Rises=F Damp=F
|
||
|
DIIS: error= 2.88D-04 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -113.288691262831 IErMin= 8 ErrMin= 2.88D-04
|
||
|
ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 9.36D-06
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03
|
||
|
Coeff-Com: 0.358D-02-0.611D-02-0.128D-01 0.260D-01-0.638D-01-0.136D+00
|
||
|
Coeff-Com: 0.427D-01 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.357D-02-0.609D-02-0.128D-01 0.260D-01-0.636D-01-0.135D+00
|
||
|
Coeff: 0.426D-01 0.115D+01
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=6.09D-05 MaxDP=1.98D-03 DE=-3.22D-05 OVMax= 2.37D-03
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -113.288709007933 Delta-E= -0.000017745102 Rises=F Damp=F
|
||
|
DIIS: error= 1.48D-04 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -113.288709007933 IErMin= 9 ErrMin= 1.48D-04
|
||
|
ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 4.00D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
|
||
|
Coeff-Com: 0.393D-02-0.705D-02-0.809D-02-0.169D-01 0.857D-01-0.710D-01
|
||
|
Coeff-Com: -0.527D+00 0.956D-01 0.145D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.392D-02-0.704D-02-0.807D-02-0.168D-01 0.855D-01-0.709D-01
|
||
|
Coeff: -0.527D+00 0.955D-01 0.144D+01
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=3.72D-05 MaxDP=9.30D-04 DE=-1.77D-05 OVMax= 1.81D-03
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -113.288716454299 Delta-E= -0.000007446366 Rises=F Damp=F
|
||
|
DIIS: error= 2.96D-05 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -113.288716454299 IErMin=10 ErrMin= 2.96D-05
|
||
|
ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 8.79D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.328D-03-0.693D-03 0.509D-03-0.240D-02 0.383D-01 0.561D-01
|
||
|
Coeff-Com: 0.272D-02-0.340D+00 0.943D-01 0.115D+01
|
||
|
Coeff: 0.328D-03-0.693D-03 0.509D-03-0.240D-02 0.383D-01 0.561D-01
|
||
|
Coeff: 0.272D-02-0.340D+00 0.943D-01 0.115D+01
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=1.30D-05 MaxDP=5.95D-04 DE=-7.45D-06 OVMax= 5.08D-04
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -113.288716824595 Delta-E= -0.000000370296 Rises=F Damp=F
|
||
|
DIIS: error= 9.65D-06 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -113.288716824595 IErMin=11 ErrMin= 9.65D-06
|
||
|
ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 9.40D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.565D-03 0.986D-03 0.132D-02 0.109D-02-0.992D-02 0.774D-02
|
||
|
Coeff-Com: 0.589D-01-0.364D-02-0.184D+00-0.292D-01 0.116D+01
|
||
|
Coeff: -0.565D-03 0.986D-03 0.132D-02 0.109D-02-0.992D-02 0.774D-02
|
||
|
Coeff: 0.589D-01-0.364D-02-0.184D+00-0.292D-01 0.116D+01
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=4.56D-06 MaxDP=1.47D-04 DE=-3.70D-07 OVMax= 1.43D-04
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -113.288716853545 Delta-E= -0.000000028951 Rises=F Damp=F
|
||
|
DIIS: error= 2.74D-06 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -113.288716853545 IErMin=12 ErrMin= 2.74D-06
|
||
|
ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 7.52D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.331D-04 0.680D-04-0.945D-04-0.591D-03-0.438D-02-0.330D-02
|
||
|
Coeff-Com: 0.583D-02 0.327D-01-0.260D-01-0.115D+00 0.135D+00 0.975D+00
|
||
|
Coeff: -0.331D-04 0.680D-04-0.945D-04-0.591D-03-0.438D-02-0.330D-02
|
||
|
Coeff: 0.583D-02 0.327D-01-0.260D-01-0.115D+00 0.135D+00 0.975D+00
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=2.42D-06 MaxDP=7.18D-05 DE=-2.90D-08 OVMax= 5.70D-05
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -113.288716855259 Delta-E= -0.000000001714 Rises=F Damp=F
|
||
|
DIIS: error= 1.63D-06 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -113.288716855259 IErMin=13 ErrMin= 1.63D-06
|
||
|
ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 8.33D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.459D-05-0.480D-05 0.197D-04-0.207D-03-0.371D-03-0.112D-02
|
||
|
Coeff-Com: -0.313D-02 0.572D-02 0.971D-02-0.146D-01-0.792D-01 0.123D+00
|
||
|
Coeff-Com: 0.960D+00
|
||
|
Coeff: 0.459D-05-0.480D-05 0.197D-04-0.207D-03-0.371D-03-0.112D-02
|
||
|
Coeff: -0.313D-02 0.572D-02 0.971D-02-0.146D-01-0.792D-01 0.123D+00
|
||
|
Coeff: 0.960D+00
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=1.41D-06 MaxDP=4.88D-05 DE=-1.71D-09 OVMax= 2.43D-05
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -113.288716855445 Delta-E= -0.000000000186 Rises=F Damp=F
|
||
|
DIIS: error= 5.60D-07 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -113.288716855445 IErMin=14 ErrMin= 5.60D-07
|
||
|
ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.31D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.133D-04 0.238D-04 0.798D-04 0.228D-04 0.110D-03-0.760D-04
|
||
|
Coeff-Com: -0.104D-02-0.135D-02 0.464D-02 0.712D-02-0.341D-01-0.803D-01
|
||
|
Coeff-Com: 0.283D+00 0.822D+00
|
||
|
Coeff: -0.133D-04 0.238D-04 0.798D-04 0.228D-04 0.110D-03-0.760D-04
|
||
|
Coeff: -0.104D-02-0.135D-02 0.464D-02 0.712D-02-0.341D-01-0.803D-01
|
||
|
Coeff: 0.283D+00 0.822D+00
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=6.35D-07 MaxDP=1.97D-05 DE=-1.86D-10 OVMax= 1.15D-05
|
||
|
|
||
|
Cycle 15 Pass 1 IDiag 1:
|
||
|
E= -113.288716855492 Delta-E= -0.000000000046 Rises=F Damp=F
|
||
|
DIIS: error= 2.01D-07 at cycle 15 NSaved= 15.
|
||
|
NSaved=15 IEnMin=15 EnMin= -113.288716855492 IErMin=15 ErrMin= 2.01D-07
|
||
|
ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 2.61D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.835D-05 0.146D-04 0.339D-04 0.144D-04 0.252D-04 0.838D-04
|
||
|
Coeff-Com: 0.335D-04-0.764D-03 0.384D-03 0.338D-02-0.122D-02-0.400D-01
|
||
|
Coeff-Com: -0.185D-01 0.253D+00 0.804D+00
|
||
|
Coeff: -0.835D-05 0.146D-04 0.339D-04 0.144D-04 0.252D-04 0.838D-04
|
||
|
Coeff: 0.335D-04-0.764D-03 0.384D-03 0.338D-02-0.122D-02-0.400D-01
|
||
|
Coeff: -0.185D-01 0.253D+00 0.804D+00
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=2.11D-07 MaxDP=7.23D-06 DE=-4.63D-11 OVMax= 3.25D-06
|
||
|
|
||
|
Cycle 16 Pass 1 IDiag 1:
|
||
|
E= -113.288716855498 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 4.66D-08 at cycle 16 NSaved= 16.
|
||
|
NSaved=16 IEnMin=16 EnMin= -113.288716855498 IErMin=16 ErrMin= 4.66D-08
|
||
|
ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 2.73D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.596D-07-0.119D-06-0.425D-05-0.130D-04-0.520D-05 0.354D-04
|
||
|
Coeff-Com: 0.785D-04 0.158D-03-0.407D-03-0.385D-03 0.389D-02 0.320D-02
|
||
|
Coeff-Com: -0.358D-01-0.646D-01 0.811D-01 0.101D+01
|
||
|
Coeff: 0.596D-07-0.119D-06-0.425D-05-0.130D-04-0.520D-05 0.354D-04
|
||
|
Coeff: 0.785D-04 0.158D-03-0.407D-03-0.385D-03 0.389D-02 0.320D-02
|
||
|
Coeff: -0.358D-01-0.646D-01 0.811D-01 0.101D+01
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=5.39D-08 MaxDP=2.12D-06 DE=-5.80D-12 OVMax= 8.61D-07
|
||
|
|
||
|
Cycle 17 Pass 1 IDiag 1:
|
||
|
E= -113.288716855498 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 9.90D-09 at cycle 17 NSaved= 17.
|
||
|
NSaved=17 IEnMin=17 EnMin= -113.288716855498 IErMin=17 ErrMin= 9.90D-09
|
||
|
ErrMax= 9.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.43D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.995D-07-0.183D-06-0.114D-05-0.370D-05-0.301D-05-0.824D-05
|
||
|
Coeff-Com: -0.122D-04 0.881D-04-0.515D-04-0.260D-03 0.516D-03 0.300D-02
|
||
|
Coeff-Com: -0.219D-02-0.239D-01-0.472D-01 0.130D+00 0.940D+00
|
||
|
Coeff: 0.995D-07-0.183D-06-0.114D-05-0.370D-05-0.301D-05-0.824D-05
|
||
|
Coeff: -0.122D-04 0.881D-04-0.515D-04-0.260D-03 0.516D-03 0.300D-02
|
||
|
Coeff: -0.219D-02-0.239D-01-0.472D-01 0.130D+00 0.940D+00
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=1.87D-08 MaxDP=7.60D-07 DE=-8.24D-13 OVMax= 2.35D-07
|
||
|
|
||
|
Cycle 18 Pass 1 IDiag 1:
|
||
|
E= -113.288716855498 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.72D-09 at cycle 18 NSaved= 18.
|
||
|
NSaved=18 IEnMin=18 EnMin= -113.288716855498 IErMin=18 ErrMin= 3.72D-09
|
||
|
ErrMax= 3.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-15 BMatP= 1.22D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15
|
||
|
Inversion failed. Reducing to 17 matrices.
|
||
|
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15
|
||
|
Inversion failed. Reducing to 16 matrices.
|
||
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15
|
||
|
Inversion failed. Reducing to 15 matrices.
|
||
|
Coeff-Com: 0.172D-06-0.190D-05-0.513D-05-0.599D-05 0.284D-04-0.268D-05
|
||
|
Coeff-Com: -0.105D-03-0.123D-04 0.934D-03 0.130D-02-0.341D-02-0.186D-01
|
||
|
Coeff-Com: -0.485D-01 0.155D+00 0.913D+00
|
||
|
Coeff: 0.172D-06-0.190D-05-0.513D-05-0.599D-05 0.284D-04-0.268D-05
|
||
|
Coeff: -0.105D-03-0.123D-04 0.934D-03 0.130D-02-0.341D-02-0.186D-01
|
||
|
Coeff: -0.485D-01 0.155D+00 0.913D+00
|
||
|
Gap= 0.123 Goal= None Shift= 0.000
|
||
|
RMSDP=3.92D-09 MaxDP=1.36D-07 DE=-1.42D-13 OVMax= 4.47D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -113.288716855 A.U. after 18 cycles
|
||
|
NFock= 18 Conv=0.39D-08 -V/T= 2.0019
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.130779659448D+02 PE=-3.200548135707D+02 EE= 6.719982834232D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Fri Apr 5 07:25:40 2019, MaxMem= 13421772800 cpu: 50.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 1.53D+04 ExpMxC= 5.22D+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 1.99D-04
|
||
|
Largest core mixing into a valence orbital is 2.91D-05
|
||
|
Largest valence mixing into a core orbital is 2.15D-04
|
||
|
Largest core mixing into a valence orbital is 3.25D-05
|
||
|
Range of M.O.s used for correlation: 3 115
|
||
|
NBasis= 115 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
||
|
NROrb= 113 NOA= 6 NOB= 5 NVA= 107 NVB= 108
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.20361318D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.19223065D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3205941815D-02
|
||
|
Leave Link 801 at Fri Apr 5 07:25:41 2019, MaxMem= 13421772800 cpu: 10.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 6 LenV= 13421230952
|
||
|
LASXX= 2109430 LTotXX= 2109430 LenRXX= 2109430
|
||
|
LTotAB= 2180349 MaxLAS= 6224040 LenRXY= 6224040
|
||
|
NonZer= 6449814 LenScr= 10092544 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 18426014
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 6.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 13421230952
|
||
|
LASXX= 1764627 LTotXX= 1764627 LenRXX= 5186700
|
||
|
LTotAB= 1630896 MaxLAS= 5186700 LenRXY= 1630896
|
||
|
NonZer= 5374845 LenScr= 8650752 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 15468348
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1366338376D-01 E2= -0.4924473516D-01
|
||
|
alpha-beta T2 = 0.7982642617D-01 E2= -0.2823205563D+00
|
||
|
beta-beta T2 = 0.1496110789D-01 E2= -0.4654261127D-01
|
||
|
ANorm= 0.1053846951D+01
|
||
|
E2 = -0.3813138445D+00 EUMP2 = -0.11367003069999D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.11328871686D+03 E(PMP2)= -0.11367003070D+03
|
||
|
Leave Link 804 at Fri Apr 5 07:25:46 2019, MaxMem= 13421772800 cpu: 138.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=33806035.
|
||
|
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= 6670 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= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
MP4(R+Q)= 0.53113261D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 8.0337346D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3730939188
|
||
|
E3= 0.29916214D-02 EROMP3= -0.11366703908D+03
|
||
|
E4(SDQ)= -0.92873998D-02 ROMP4(SDQ)= -0.11367632648D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.37290958 E(Corr)= -113.66162644
|
||
|
NORM(A)= 0.10507306D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 4.0522355D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3723038360
|
||
|
DE(Corr)= -0.36943621 E(CORR)= -113.65815307 Delta= 3.47D-03
|
||
|
NORM(A)= 0.10504956D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.0938424D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3778853377
|
||
|
DE(Corr)= -0.37293985 E(CORR)= -113.66165671 Delta=-3.50D-03
|
||
|
NORM(A)= 0.10535120D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.3032823D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3884885044
|
||
|
DE(Corr)= -0.37596884 E(CORR)= -113.66468570 Delta=-3.03D-03
|
||
|
NORM(A)= 0.10699147D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.2383691D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3854431622
|
||
|
DE(Corr)= -0.38997057 E(CORR)= -113.67868743 Delta=-1.40D-02
|
||
|
NORM(A)= 0.10643654D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.1167705D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856479868
|
||
|
DE(Corr)= -0.38525774 E(CORR)= -113.67397459 Delta= 4.71D-03
|
||
|
NORM(A)= 0.10653436D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.9779244D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856164999
|
||
|
DE(Corr)= -0.38562934 E(CORR)= -113.67434620 Delta=-3.72D-04
|
||
|
NORM(A)= 0.10654815D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.3453512D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856397466
|
||
|
DE(Corr)= -0.38565101 E(CORR)= -113.67436787 Delta=-2.17D-05
|
||
|
NORM(A)= 0.10654915D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.1366090D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856401497
|
||
|
DE(Corr)= -0.38562917 E(CORR)= -113.67434602 Delta= 2.18D-05
|
||
|
NORM(A)= 0.10655068D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 4.1191994D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856345812
|
||
|
DE(Corr)= -0.38563885 E(CORR)= -113.67435571 Delta=-9.69D-06
|
||
|
NORM(A)= 0.10654980D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.8329927D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856375069
|
||
|
DE(Corr)= -0.38563656 E(CORR)= -113.67435342 Delta= 2.29D-06
|
||
|
NORM(A)= 0.10655003D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 7.7315925D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856378523
|
||
|
DE(Corr)= -0.38563765 E(CORR)= -113.67435450 Delta=-1.09D-06
|
||
|
NORM(A)= 0.10655014D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7875899D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856382068
|
||
|
DE(Corr)= -0.38563793 E(CORR)= -113.67435478 Delta=-2.81D-07
|
||
|
NORM(A)= 0.10655029D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.0591163D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856384060
|
||
|
DE(Corr)= -0.38563829 E(CORR)= -113.67435514 Delta=-3.57D-07
|
||
|
NORM(A)= 0.10655037D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.0291375D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856384696
|
||
|
DE(Corr)= -0.38563841 E(CORR)= -113.67435526 Delta=-1.23D-07
|
||
|
NORM(A)= 0.10655041D+01
|
||
|
Iteration Nr. 16
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 5.9251045D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3856384442
|
||
|
DE(Corr)= -0.38563843 E(CORR)= -113.67435529 Delta=-2.58D-08
|
||
|
NORM(A)= 0.10655043D+01
|
||
|
CI/CC converged in 16 iterations to DelEn=-2.58D-08 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 7.40D-02
|
||
|
Time for triples= 7264.95 seconds.
|
||
|
T4(CCSD)= -0.19808319D-01
|
||
|
T5(CCSD)= 0.17278290D-02
|
||
|
CCSD(T)= -0.11369243578D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 07:32:04 2019, MaxMem= 13421772800 cpu: 8733.4
|
||
|
(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 (A') (A') (A') (A') (A') (A") (A') (A')
|
||
|
Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
|
||
|
(A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
|
||
|
(A") (A') (A') (A') (A") (A') (A') (A") (A') (A")
|
||
|
(A') (A') (A") (A') (A') (A") (A") (A') (A") (A')
|
||
|
(A') (A') (A") (A') (A') (A") (A") (A') (A') (A')
|
||
|
(A") (A') (A') (A') (A") (A") (A') (A") (A') (A')
|
||
|
(A') (A") (A") (A') (A') (A') (A') (A") (A") (A')
|
||
|
(A') (A") (A') (A") (A') (A') (A") (A') (A") (A')
|
||
|
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
|
||
|
(A') (A') (A') (A') (A") (A") (A') (A") (A") (A')
|
||
|
(A') (A') (A") (A') (A') (A') (A')
|
||
|
The electronic state is 2-A'.
|
||
|
Alpha occ. eigenvalues -- -20.61829 -11.36172 -1.46031 -0.85679 -0.70856
|
||
|
Alpha occ. eigenvalues -- -0.64582 -0.58242 -0.38191
|
||
|
Alpha virt. eigenvalues -- 0.02758 0.06175 0.07607 0.08082 0.12895
|
||
|
Alpha virt. eigenvalues -- 0.13255 0.17696 0.19274 0.20546 0.23501
|
||
|
Alpha virt. eigenvalues -- 0.25958 0.26555 0.31323 0.33134 0.34599
|
||
|
Alpha virt. eigenvalues -- 0.38139 0.41348 0.42158 0.44135 0.51994
|
||
|
Alpha virt. eigenvalues -- 0.52981 0.58858 0.64357 0.72698 0.76048
|
||
|
Alpha virt. eigenvalues -- 0.77475 0.82897 0.83866 0.86537 0.87376
|
||
|
Alpha virt. eigenvalues -- 0.92218 0.95833 0.96583 1.00518 1.02501
|
||
|
Alpha virt. eigenvalues -- 1.04020 1.07722 1.09413 1.18878 1.20646
|
||
|
Alpha virt. eigenvalues -- 1.25428 1.28848 1.30890 1.33963 1.40671
|
||
|
Alpha virt. eigenvalues -- 1.40894 1.49133 1.50889 1.56819 1.66460
|
||
|
Alpha virt. eigenvalues -- 1.84325 1.93031 1.99040 2.19827 2.21731
|
||
|
Alpha virt. eigenvalues -- 2.28067 2.28338 2.42353 2.42467 2.47179
|
||
|
Alpha virt. eigenvalues -- 2.54247 2.64673 2.68149 2.68814 2.75830
|
||
|
Alpha virt. eigenvalues -- 2.84053 3.00353 3.02277 3.24115 3.25233
|
||
|
Alpha virt. eigenvalues -- 3.36297 3.42850 3.47628 3.50407 3.52535
|
||
|
Alpha virt. eigenvalues -- 3.64070 3.73074 3.86466 3.97830 4.03139
|
||
|
Alpha virt. eigenvalues -- 4.09977 4.15400 4.21496 4.56586 4.58480
|
||
|
Alpha virt. eigenvalues -- 4.78778 4.96327 5.04564 5.16666 5.31243
|
||
|
Alpha virt. eigenvalues -- 5.41724 5.60931 6.23716 6.53576 6.53599
|
||
|
Alpha virt. eigenvalues -- 6.82831 6.85684 7.08189 7.11128 7.13155
|
||
|
Alpha virt. eigenvalues -- 7.25776 7.32293 7.48934 7.61159 7.65177
|
||
|
Alpha virt. eigenvalues -- 14.42637 14.92866
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.61829 -11.36172 -1.46031 -0.85679 -0.70856
|
||
|
1 1 C 1S 0.00006 0.97903 -0.10285 -0.14121 -0.01264
|
||
|
2 2S 0.00089 -0.00743 0.23275 0.36714 0.02981
|
||
|
3 3S 0.00010 0.04135 0.05206 0.08535 0.01040
|
||
|
4 4S -0.00018 0.01355 0.09937 0.26701 -0.05935
|
||
|
5 5S 0.00040 0.00273 0.01058 0.01658 -0.00623
|
||
|
6 6PX -0.00003 -0.00066 -0.00283 -0.08526 0.10736
|
||
|
7 6PY -0.00029 -0.00091 -0.10912 0.04262 -0.18169
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00049 -0.00067 -0.02878 -0.12052 0.12794
|
||
|
10 7PY -0.00235 -0.00151 -0.08863 0.05954 -0.20809
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.00017 -0.00416 -0.01741 -0.06083 0.05417
|
||
|
13 8PY -0.00030 0.00204 0.01523 0.05268 -0.06502
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.00007 -0.00038 -0.00116 -0.00005 -0.00105
|
||
|
16 9PY -0.00007 0.00016 0.00270 0.00176 -0.00113
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00017 -0.00071 -0.01156 -0.00786 -0.00335
|
||
|
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 -0.00034 -0.00068 -0.01780 0.00070 -0.01719
|
||
|
22 10D-2 0.00002 -0.00028 -0.00106 -0.00601 0.00069
|
||
|
23 11D 0 -0.00040 -0.00024 -0.01478 -0.01733 0.00041
|
||
|
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 -0.00127 0.00006 -0.00868 0.00679 -0.01452
|
||
|
27 11D-2 0.00032 0.00039 -0.01269 -0.02422 0.00699
|
||
|
28 12D 0 0.00003 -0.00031 0.00330 -0.00538 0.00620
|
||
|
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 0.00016 0.00046 0.00820 0.00064 0.00318
|
||
|
32 12D-2 0.00003 -0.00042 -0.00275 -0.01548 0.01481
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00004 0.00014 0.00160 0.00210 -0.00078
|
||
|
35 13F-1 0.00003 0.00016 0.00258 0.00050 0.00349
|
||
|
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 -0.00003 0.00009 0.00083 0.00227 -0.00334
|
||
|
39 13F-3 -0.00004 0.00065 0.00821 0.00586 0.00421
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.00004 0.00004 0.00130 0.00255 -0.00063
|
||
|
42 14F-1 0.00030 -0.00017 -0.00253 -0.00315 -0.00106
|
||
|
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 0.00014 0.00021 -0.00138 -0.00144 -0.00180
|
||
|
46 14F-3 0.00047 -0.00034 0.00041 0.00430 -0.00701
|
||
|
47 2 O 1S 0.97666 -0.00042 -0.18997 0.08651 0.05297
|
||
|
48 2S -0.00974 0.00069 0.45723 -0.22656 -0.14282
|
||
|
49 3S 0.04354 0.00026 0.12339 -0.06651 -0.04359
|
||
|
50 4S 0.00187 -0.00218 0.22901 -0.24570 -0.21185
|
||
|
51 5S -0.00071 -0.00221 -0.00569 -0.02629 -0.05025
|
||
|
52 6PX 0.00002 0.00001 -0.00295 -0.04032 0.09165
|
||
|
53 6PY 0.00188 0.00047 0.08233 0.14888 0.25303
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.00002 0.00012 -0.00397 -0.05161 0.11729
|
||
|
56 7PY -0.00207 -0.00024 0.10520 0.17772 0.30796
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00031 0.00111 -0.00660 -0.03284 0.07542
|
||
|
59 8PY 0.00017 -0.00230 0.00326 0.07904 0.15249
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00006 0.00000 -0.00170 -0.00363 0.00692
|
||
|
62 9PY -0.00008 -0.00060 -0.00858 0.00076 -0.00056
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 -0.00017 -0.00004 -0.00432 -0.00264 -0.00502
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 -0.00016 -0.00009 -0.00726 -0.00494 -0.00920
|
||
|
68 10D-2 -0.00001 -0.00003 -0.00028 -0.00246 0.00400
|
||
|
69 11D 0 0.00025 0.00035 -0.00995 -0.00432 -0.01002
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00060 0.00061 -0.01782 -0.00837 -0.01979
|
||
|
73 11D-2 -0.00002 0.00016 -0.00014 -0.00622 0.01067
|
||
|
74 12D 0 -0.00010 0.00045 0.00494 0.00085 0.00039
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.00012 0.00064 0.00869 -0.00016 -0.00094
|
||
|
78 12D-2 0.00015 0.00049 -0.00264 -0.00445 0.00279
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00003 0.00036 -0.00046
|
||
|
81 13F-1 0.00004 -0.00010 -0.00247 -0.00098 -0.00188
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00001 0.00002 0.00001 0.00143 -0.00252
|
||
|
85 13F-3 0.00001 -0.00012 -0.00347 -0.00157 -0.00333
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00001 -0.00003 -0.00043 -0.00060 0.00016
|
||
|
88 14F-1 0.00005 0.00032 -0.00097 -0.00004 -0.00200
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 -0.00014 -0.00043 0.00035 -0.00112
|
||
|
92 14F-3 0.00012 0.00045 -0.00224 -0.00048 -0.00338
|
||
|
93 3 H 1S 0.00002 0.00031 0.01304 0.12871 -0.10559
|
||
|
94 2S 0.00080 -0.00068 -0.03121 0.13794 -0.15147
|
||
|
95 3S 0.00030 -0.00954 -0.05266 -0.05025 -0.00976
|
||
|
96 4S -0.00005 -0.00069 -0.00406 -0.00372 0.00113
|
||
|
97 5PX 0.00005 -0.00019 -0.00020 0.01000 -0.00916
|
||
|
98 5PY -0.00004 0.00015 -0.00055 -0.00707 0.00583
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00036 -0.00037 -0.01915 -0.00079 -0.01025
|
||
|
101 6PY -0.00041 0.00019 0.01274 0.00174 0.00683
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00027 -0.00214 -0.01474 -0.02412 0.00536
|
||
|
104 7PY -0.00001 0.00153 0.01279 0.00951 0.00317
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00015 0.00082 -0.00138 0.00141
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00002 -0.00011 -0.00119 0.00049 -0.00123
|
||
|
110 8D-2 -0.00005 0.00029 0.00173 -0.00218 0.00332
|
||
|
111 9D 0 -0.00015 0.00007 0.00409 0.00286 0.00159
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00004 -0.00101 -0.00028 0.00109
|
||
|
115 9D-2 0.00000 -0.00001 0.00540 0.00203 -0.00036
|
||
|
6 7 8 9 10
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.64582 -0.58242 -0.38191 0.02758 0.06175
|
||
|
1 1 C 1S 0.00000 -0.04576 -0.07849 -0.01719 0.00000
|
||
|
2 2S 0.00000 0.12483 0.22683 0.05601 0.00000
|
||
|
3 3S 0.00000 0.02907 0.05962 0.00433 0.00000
|
||
|
4 4S 0.00000 0.17687 0.28444 2.11118 0.00000
|
||
|
5 5S 0.00000 0.00387 0.02908 3.85219 0.00000
|
||
|
6 6PX 0.00000 0.10088 0.23009 -0.01488 0.00000
|
||
|
7 6PY 0.00000 0.10806 0.12132 0.02610 0.00000
|
||
|
8 6PZ 0.16562 0.00000 0.00000 0.00000 0.07155
|
||
|
9 7PX 0.00000 0.12573 0.33625 -0.09589 0.00000
|
||
|
10 7PY 0.00000 0.12136 0.15923 0.01037 0.00000
|
||
|
11 7PZ 0.21526 0.00000 0.00000 0.00000 0.12008
|
||
|
12 8PX 0.00000 -0.00712 0.21189 -0.88910 0.00000
|
||
|
13 8PY 0.00000 0.06841 0.08723 0.24323 0.00000
|
||
|
14 8PZ 0.09595 0.00000 0.00000 0.00000 0.21392
|
||
|
15 9PX 0.00000 -0.00674 0.02661 -0.74405 0.00000
|
||
|
16 9PY 0.00000 0.00118 0.00099 0.21710 0.00000
|
||
|
17 9PZ -0.00002 0.00000 0.00000 0.00000 1.41506
|
||
|
18 10D 0 0.00000 0.00177 0.00601 -0.00077 0.00000
|
||
|
19 10D+1 -0.00136 0.00000 0.00000 0.00000 -0.00101
|
||
|
20 10D-1 -0.02388 0.00000 0.00000 0.00000 0.00870
|
||
|
21 10D+2 0.00000 0.00626 0.00430 0.00036 0.00000
|
||
|
22 10D-2 0.00000 -0.02453 0.02606 -0.00172 0.00000
|
||
|
23 11D 0 0.00000 -0.00092 0.00927 -0.06709 0.00000
|
||
|
24 11D+1 -0.00259 0.00000 0.00000 0.00000 -0.00638
|
||
|
25 11D-1 -0.03671 0.00000 0.00000 0.00000 0.04204
|
||
|
26 11D+2 0.00000 0.00635 -0.00147 -0.01572 0.00000
|
||
|
27 11D-2 0.00000 -0.03691 0.07679 -0.05977 0.00000
|
||
|
28 12D 0 0.00000 -0.00288 0.00090 -0.17015 0.00000
|
||
|
29 12D+1 -0.00417 0.00000 0.00000 0.00000 -0.09428
|
||
|
30 12D-1 0.00124 0.00000 0.00000 0.00000 -0.05028
|
||
|
31 12D+2 0.00000 0.01023 -0.00863 0.02780 0.00000
|
||
|
32 12D-2 0.00000 -0.00439 0.04519 -0.16902 0.00000
|
||
|
33 13F 0 -0.00474 0.00000 0.00000 0.00000 0.00408
|
||
|
34 13F+1 0.00000 -0.00112 -0.00088 0.00133 0.00000
|
||
|
35 13F-1 0.00000 -0.00100 -0.00060 0.00027 0.00000
|
||
|
36 13F+2 -0.00687 0.00000 0.00000 0.00000 0.00284
|
||
|
37 13F-2 -0.00037 0.00000 0.00000 0.00000 -0.00045
|
||
|
38 13F+3 0.00000 -0.00778 0.00377 0.00019 0.00000
|
||
|
39 13F-3 0.00000 -0.00098 -0.00204 0.00545 0.00000
|
||
|
40 14F 0 -0.00205 0.00000 0.00000 0.00000 0.00089
|
||
|
41 14F+1 0.00000 0.00065 0.00135 0.02354 0.00000
|
||
|
42 14F-1 0.00000 0.00028 0.00091 -0.00910 0.00000
|
||
|
43 14F+2 -0.00453 0.00000 0.00000 0.00000 0.01477
|
||
|
44 14F-2 0.00074 0.00000 0.00000 0.00000 0.00911
|
||
|
45 14F+3 0.00000 -0.00498 0.01116 0.02034 0.00000
|
||
|
46 14F-3 0.00000 0.00529 0.00187 0.03725 0.00000
|
||
|
47 2 O 1S 0.00000 -0.00178 0.01309 -0.00368 0.00000
|
||
|
48 2S 0.00000 0.00563 -0.03700 0.01121 0.00000
|
||
|
49 3S 0.00000 0.00233 -0.01108 0.00442 0.00000
|
||
|
50 4S 0.00000 0.02193 -0.02542 -0.22919 0.00000
|
||
|
51 5S 0.00000 0.02696 0.02200 -1.12861 0.00000
|
||
|
52 6PX 0.00000 0.29809 -0.17884 0.00644 0.00000
|
||
|
53 6PY 0.00000 -0.07942 -0.04866 -0.01125 0.00000
|
||
|
54 6PZ 0.29046 0.00000 0.00000 0.00000 -0.10278
|
||
|
55 7PX 0.00000 0.37896 -0.22735 0.00626 0.00000
|
||
|
56 7PY 0.00000 -0.09826 -0.06048 -0.02617 0.00000
|
||
|
57 7PZ 0.37540 0.00000 0.00000 0.00000 -0.13299
|
||
|
58 8PX 0.00000 0.26935 -0.18558 0.07092 0.00000
|
||
|
59 8PY 0.00000 -0.06271 -0.02973 -0.19832 0.00000
|
||
|
60 8PZ 0.25757 0.00000 0.00000 0.00000 -0.11441
|
||
|
61 9PX 0.00000 0.02717 -0.04791 0.08884 0.00000
|
||
|
62 9PY 0.00000 0.00078 0.00446 -0.31874 0.00000
|
||
|
63 9PZ 0.02122 0.00000 0.00000 0.00000 -0.71348
|
||
|
64 10D 0 0.00000 0.00157 0.00131 0.00028 0.00000
|
||
|
65 10D+1 -0.00003 0.00000 0.00000 0.00000 0.00021
|
||
|
66 10D-1 0.01086 0.00000 0.00000 0.00000 -0.00040
|
||
|
67 10D+2 0.00000 0.00279 0.00137 -0.00034 0.00000
|
||
|
68 10D-2 0.00000 0.00832 0.00214 -0.00029 0.00000
|
||
|
69 11D 0 0.00000 0.00419 0.00265 0.00085 0.00000
|
||
|
70 11D+1 -0.00066 0.00000 0.00000 0.00000 -0.00223
|
||
|
71 11D-1 0.03093 0.00000 0.00000 0.00000 0.01126
|
||
|
72 11D+2 0.00000 0.00700 0.00233 0.00800 0.00000
|
||
|
73 11D-2 0.00000 0.02216 0.00661 -0.00230 0.00000
|
||
|
74 12D 0 0.00000 0.00280 -0.00352 0.02320 0.00000
|
||
|
75 12D+1 -0.00018 0.00000 0.00000 0.00000 0.02291
|
||
|
76 12D-1 0.01271 0.00000 0.00000 0.00000 -0.01815
|
||
|
77 12D+2 0.00000 0.00215 -0.00392 0.03142 0.00000
|
||
|
78 12D-2 0.00000 0.01048 0.01187 0.03928 0.00000
|
||
|
79 13F 0 -0.00297 0.00000 0.00000 0.00000 -0.00032
|
||
|
80 13F+1 0.00000 -0.00048 -0.00046 0.00047 0.00000
|
||
|
81 13F-1 0.00000 0.00061 0.00070 0.00025 0.00000
|
||
|
82 13F+2 -0.00498 0.00000 0.00000 0.00000 -0.00011
|
||
|
83 13F-2 0.00002 0.00000 0.00000 0.00000 -0.00068
|
||
|
84 13F+3 0.00000 -0.00475 -0.00111 0.00055 0.00000
|
||
|
85 13F-3 0.00000 0.00124 0.00036 0.00037 0.00000
|
||
|
86 14F 0 -0.00167 0.00000 0.00000 0.00000 -0.00028
|
||
|
87 14F+1 0.00000 -0.00027 -0.00004 -0.00288 0.00000
|
||
|
88 14F-1 0.00000 0.00158 0.00004 0.00086 0.00000
|
||
|
89 14F+2 -0.00347 0.00000 0.00000 0.00000 -0.00056
|
||
|
90 14F-2 -0.00017 0.00000 0.00000 0.00000 0.00348
|
||
|
91 14F+3 0.00000 -0.00334 -0.00111 -0.00317 0.00000
|
||
|
92 14F-3 0.00000 0.00153 0.00050 0.00260 0.00000
|
||
|
93 3 H 1S 0.00000 0.04402 -0.09963 0.01291 0.00000
|
||
|
94 2S 0.00000 0.06045 -0.16647 -0.25880 0.00000
|
||
|
95 3S 0.00000 -0.03155 -0.12102 -2.37525 0.00000
|
||
|
96 4S 0.00000 -0.00022 -0.00124 -3.07406 0.00000
|
||
|
97 5PX 0.00000 0.00422 -0.00061 0.00404 0.00000
|
||
|
98 5PY 0.00000 0.00110 0.00543 -0.00217 0.00000
|
||
|
99 5PZ 0.00260 0.00000 0.00000 0.00000 0.00270
|
||
|
100 6PX 0.00000 0.01106 0.02028 -0.08601 0.00000
|
||
|
101 6PY 0.00000 0.00334 -0.00030 0.04661 0.00000
|
||
|
102 6PZ 0.00903 0.00000 0.00000 0.00000 0.02361
|
||
|
103 7PX 0.00000 -0.00985 0.01214 -0.49144 0.00000
|
||
|
104 7PY 0.00000 0.01785 -0.00239 0.31412 0.00000
|
||
|
105 7PZ -0.00482 0.00000 0.00000 0.00000 -0.12567
|
||
|
106 8D 0 0.00000 0.00005 0.00001 0.00211 0.00000
|
||
|
107 8D+1 0.00094 0.00000 0.00000 0.00000 0.00084
|
||
|
108 8D-1 -0.00113 0.00000 0.00000 0.00000 -0.00160
|
||
|
109 8D+2 0.00000 0.00279 0.00171 -0.00129 0.00000
|
||
|
110 8D-2 0.00000 0.00068 0.00068 0.00318 0.00000
|
||
|
111 9D 0 0.00000 -0.00391 -0.00328 0.00431 0.00000
|
||
|
112 9D+1 -0.00028 0.00000 0.00000 0.00000 -0.00110
|
||
|
113 9D-1 -0.00079 0.00000 0.00000 0.00000 0.02468
|
||
|
114 9D+2 0.00000 0.00017 0.00380 -0.01491 0.00000
|
||
|
115 9D-2 0.00000 -0.00219 -0.00410 0.00389 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.07607 0.08082 0.12895 0.13255 0.17696
|
||
|
1 1 C 1S 0.00458 0.01081 0.04029 0.00000 -0.00757
|
||
|
2 2S -0.03966 -0.03890 -0.09790 0.00000 0.07903
|
||
|
3 3S -0.00695 -0.02765 -0.05648 0.00000 0.04999
|
||
|
4 4S -0.49764 0.57500 5.71423 0.00000 -0.82581
|
||
|
5 5S -1.92640 0.30121 10.02552 0.00000 1.63060
|
||
|
6 6PX 0.00589 -0.05777 0.03927 0.00000 -0.01528
|
||
|
7 6PY -0.00584 -0.01521 -0.04748 0.00000 0.00010
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.21390 0.00000
|
||
|
9 7PX -0.04610 -0.07563 -0.11250 0.00000 0.15704
|
||
|
10 7PY 0.16927 -0.00509 -0.16792 0.00000 -0.31714
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.31354 0.00000
|
||
|
12 8PX -0.70835 0.31339 -2.10288 0.00000 1.29899
|
||
|
13 8PY 1.59147 -0.32885 0.44048 0.00000 -2.35471
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.48642 0.00000
|
||
|
15 9PX -0.13054 1.90886 -1.50181 0.00000 -0.56514
|
||
|
16 9PY 1.96613 0.00041 0.88201 0.00000 0.71454
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.81774 0.00000
|
||
|
18 10D 0 -0.00046 0.00230 0.00064 0.00000 0.00066
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00315 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.01602 0.00000
|
||
|
21 10D+2 0.00013 0.00372 -0.00346 0.00000 -0.01161
|
||
|
22 10D-2 -0.00123 0.00042 0.00041 0.00000 0.00570
|
||
|
23 11D 0 0.01685 -0.06185 -0.19783 0.00000 0.03172
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.02044 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.06735 0.00000
|
||
|
26 11D+2 0.10385 -0.06663 -0.05488 0.00000 -0.10578
|
||
|
27 11D-2 -0.03247 -0.10114 -0.21512 0.00000 0.14078
|
||
|
28 12D 0 0.08842 0.00560 -0.46531 0.00000 0.18582
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.24733 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.04519 0.00000
|
||
|
31 12D+2 0.41764 -0.44340 0.00582 0.00000 0.19527
|
||
|
32 12D-2 -0.18941 -0.32970 -0.76791 0.00000 0.36284
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00439 0.00000
|
||
|
34 13F+1 0.00193 0.00397 0.00385 0.00000 -0.00694
|
||
|
35 13F-1 -0.00375 0.00024 0.00233 0.00000 0.00825
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00102 0.00000
|
||
|
38 13F+3 0.00083 -0.00164 -0.00186 0.00000 -0.00004
|
||
|
39 13F-3 -0.00143 0.00248 0.01408 0.00000 -0.00618
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.00411 0.00000
|
||
|
41 14F+1 0.01638 -0.01209 0.05680 0.00000 -0.02867
|
||
|
42 14F-1 -0.03580 0.00210 -0.03113 0.00000 0.04766
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.03876 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00224 0.00000
|
||
|
45 14F+3 0.01648 -0.00095 0.03388 0.00000 -0.07508
|
||
|
46 14F-3 -0.00084 0.06717 0.11792 0.00000 -0.02021
|
||
|
47 2 O 1S -0.02183 0.00022 0.00774 0.00000 0.00709
|
||
|
48 2S 0.04973 -0.00802 -0.01691 0.00000 0.02454
|
||
|
49 3S 0.01243 -0.00323 -0.00254 0.00000 0.00571
|
||
|
50 4S 0.85647 -0.41956 -0.83035 0.00000 -0.68082
|
||
|
51 5S 4.03573 -1.03699 -4.08818 0.00000 -3.88746
|
||
|
52 6PX -0.00541 -0.00166 0.00179 0.00000 0.00000
|
||
|
53 6PY -0.01019 0.00850 0.02303 0.00000 0.03794
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.13437 0.00000
|
||
|
55 7PX -0.00835 0.00125 -0.00309 0.00000 -0.00532
|
||
|
56 7PY 0.02193 -0.01391 -0.01056 0.00000 0.01666
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.18105 0.00000
|
||
|
58 8PX 0.05057 -0.17376 -0.00065 0.00000 -0.06782
|
||
|
59 8PY 0.39110 -0.04879 -0.60256 0.00000 -0.47888
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.38685 0.00000
|
||
|
61 9PX -0.02223 -0.85984 -0.25403 0.00000 0.47013
|
||
|
62 9PY 0.37599 -0.28300 -1.17042 0.00000 -3.09703
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.19341 0.00000
|
||
|
64 10D 0 0.00141 0.00011 0.00088 0.00000 -0.00091
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00089 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 -0.00677 0.00000
|
||
|
67 10D+2 0.00160 0.00064 -0.00123 0.00000 -0.00183
|
||
|
68 10D-2 0.00011 -0.00129 0.00184 0.00000 0.00029
|
||
|
69 11D 0 -0.01947 -0.00005 0.00557 0.00000 0.00044
|
||
|
70 11D+1 0.00000 0.00000 0.00000 -0.00506 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00082 0.00000
|
||
|
72 11D+2 -0.02615 -0.00151 0.02915 0.00000 -0.00284
|
||
|
73 11D-2 0.00008 -0.01171 -0.00648 0.00000 -0.00629
|
||
|
74 12D 0 0.00973 -0.04149 0.08609 0.00000 0.13346
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.03914 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.08094 0.00000
|
||
|
77 12D+2 0.00743 0.00980 0.12705 0.00000 0.17925
|
||
|
78 12D-2 0.04756 -0.09830 0.02544 0.00000 -0.00867
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00236 0.00000
|
||
|
80 13F+1 0.00048 0.00031 0.00083 0.00000 -0.00022
|
||
|
81 13F-1 -0.00170 0.00071 0.00072 0.00000 -0.00109
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00288 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 -0.00060 0.00000
|
||
|
84 13F+3 0.00085 -0.00014 -0.00055 0.00000 0.00072
|
||
|
85 13F-3 -0.00216 -0.00068 0.00051 0.00000 -0.00095
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.00931 0.00000
|
||
|
87 14F+1 -0.00329 0.00204 -0.00543 0.00000 0.00195
|
||
|
88 14F-1 -0.00043 -0.00803 0.00474 0.00000 0.01642
|
||
|
89 14F+2 0.00000 0.00000 0.00000 -0.01430 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00457 0.00000
|
||
|
91 14F+3 -0.00614 0.01278 0.00261 0.00000 -0.00146
|
||
|
92 14F-3 0.00093 0.00097 0.01128 0.00000 0.01186
|
||
|
93 3 H 1S 0.00734 0.01546 -0.00276 0.00000 -0.01560
|
||
|
94 2S -0.22404 -0.17699 -0.80592 0.00000 0.52733
|
||
|
95 3S -1.80710 0.55114 -6.68513 0.00000 4.66224
|
||
|
96 4S -0.29874 0.32805 -4.29369 0.00000 -0.60602
|
||
|
97 5PX -0.00059 -0.00215 -0.00254 0.00000 -0.00166
|
||
|
98 5PY 0.00363 0.00131 0.00296 0.00000 -0.00401
|
||
|
99 5PZ 0.00000 0.00000 0.00000 -0.01148 0.00000
|
||
|
100 6PX -0.06321 -0.03596 -0.27768 0.00000 0.27366
|
||
|
101 6PY 0.04239 -0.00598 0.15173 0.00000 -0.06640
|
||
|
102 6PZ 0.00000 0.00000 0.00000 -0.02812 0.00000
|
||
|
103 7PX -0.32601 -0.36473 -1.42338 0.00000 1.77327
|
||
|
104 7PY 0.21607 -0.44021 0.63056 0.00000 -0.46304
|
||
|
105 7PZ 0.00000 0.00000 0.00000 -0.67080 0.00000
|
||
|
106 8D 0 0.00489 -0.00068 0.00752 0.00000 -0.00626
|
||
|
107 8D+1 0.00000 0.00000 0.00000 -0.00191 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
109 8D+2 -0.00033 -0.00147 -0.00413 0.00000 0.00483
|
||
|
110 8D-2 0.00425 -0.00006 0.01164 0.00000 -0.01413
|
||
|
111 9D 0 -0.01626 -0.00508 -0.00984 0.00000 -0.07715
|
||
|
112 9D+1 0.00000 0.00000 0.00000 -0.04591 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.05638 0.00000
|
||
|
114 9D+2 -0.01814 -0.05816 -0.05131 0.00000 0.10647
|
||
|
115 9D-2 0.00108 0.00999 -0.01036 0.00000 -0.03271
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.19274 0.20546 0.23501 0.25958 0.26555
|
||
|
1 1 C 1S 0.01763 0.00000 0.01346 -0.01551 0.00000
|
||
|
2 2S -0.04313 0.00000 -0.00674 0.05014 0.00000
|
||
|
3 3S -0.01634 0.00000 -0.00690 0.04569 0.00000
|
||
|
4 4S 1.14762 0.00000 3.19962 -0.06255 0.00000
|
||
|
5 5S 0.66078 0.00000 -1.20427 -2.46014 0.00000
|
||
|
6 6PX 0.02015 0.00000 0.11716 0.00241 0.00000
|
||
|
7 6PY -0.01645 0.00000 -0.01570 -0.02406 0.00000
|
||
|
8 6PZ 0.00000 0.04247 0.00000 0.00000 -0.06580
|
||
|
9 7PX -0.16867 0.00000 0.05687 -0.01352 0.00000
|
||
|
10 7PY -0.03873 0.00000 0.04665 0.17602 0.00000
|
||
|
11 7PZ 0.00000 -0.06860 0.00000 0.00000 -0.17884
|
||
|
12 8PX -1.87447 0.00000 0.61903 -1.41857 0.00000
|
||
|
13 8PY -0.52330 0.00000 -0.18936 3.89857 0.00000
|
||
|
14 8PZ 0.00000 -0.82103 0.00000 0.00000 -1.54250
|
||
|
15 9PX -1.36942 0.00000 1.37027 -0.29190 0.00000
|
||
|
16 9PY -0.40900 0.00000 -0.65259 2.14304 0.00000
|
||
|
17 9PZ 0.00000 -1.57780 0.00000 0.00000 -0.45439
|
||
|
18 10D 0 -0.00025 0.00000 -0.01728 0.00543 0.00000
|
||
|
19 10D+1 0.00000 -0.00018 0.00000 0.00000 -0.03239
|
||
|
20 10D-1 0.00000 0.00659 0.00000 0.00000 0.00140
|
||
|
21 10D+2 -0.00116 0.00000 0.00789 0.02586 0.00000
|
||
|
22 10D-2 -0.00011 0.00000 -0.00050 0.00284 0.00000
|
||
|
23 11D 0 -0.02389 0.00000 -0.06704 0.12119 0.00000
|
||
|
24 11D+1 0.00000 -0.01377 0.00000 0.00000 0.17478
|
||
|
25 11D-1 0.00000 0.23524 0.00000 0.00000 -0.08356
|
||
|
26 11D+2 -0.02525 0.00000 -0.07296 0.18142 0.00000
|
||
|
27 11D-2 0.31571 0.00000 -0.21403 0.00447 0.00000
|
||
|
28 12D 0 0.09233 0.00000 -0.31076 0.33034 0.00000
|
||
|
29 12D+1 0.00000 -0.14136 0.00000 0.00000 -0.06896
|
||
|
30 12D-1 0.00000 0.94391 0.00000 0.00000 -0.47032
|
||
|
31 12D+2 0.25013 0.00000 -0.28208 1.22794 0.00000
|
||
|
32 12D-2 1.26990 0.00000 0.01278 -0.26564 0.00000
|
||
|
33 13F 0 0.00000 0.00198 0.00000 0.00000 -0.00422
|
||
|
34 13F+1 0.00118 0.00000 0.00565 -0.00044 0.00000
|
||
|
35 13F-1 -0.00018 0.00000 -0.00427 -0.00491 0.00000
|
||
|
36 13F+2 0.00000 0.00330 0.00000 0.00000 -0.00498
|
||
|
37 13F-2 0.00000 0.00104 0.00000 0.00000 -0.00578
|
||
|
38 13F+3 0.01189 0.00000 -0.00011 -0.00241 0.00000
|
||
|
39 13F-3 0.00472 0.00000 0.01318 -0.00596 0.00000
|
||
|
40 14F 0 0.00000 0.05718 0.00000 0.00000 0.07905
|
||
|
41 14F+1 0.03984 0.00000 -0.00886 0.03000 0.00000
|
||
|
42 14F-1 0.02100 0.00000 0.02198 -0.11858 0.00000
|
||
|
43 14F+2 0.00000 0.08880 0.00000 0.00000 0.00417
|
||
|
44 14F-2 0.00000 -0.03526 0.00000 0.00000 0.13092
|
||
|
45 14F+3 0.13233 0.00000 -0.04461 0.10647 0.00000
|
||
|
46 14F-3 -0.02638 0.00000 0.02615 -0.08094 0.00000
|
||
|
47 2 O 1S -0.00252 0.00000 -0.01289 0.04423 0.00000
|
||
|
48 2S 0.00711 0.00000 0.04384 -0.13415 0.00000
|
||
|
49 3S 0.00307 0.00000 0.01191 -0.04772 0.00000
|
||
|
50 4S -0.18021 0.00000 -0.45109 1.60230 0.00000
|
||
|
51 5S -0.04244 0.00000 -0.71915 6.78592 0.00000
|
||
|
52 6PX -0.07384 0.00000 -0.02339 -0.00450 0.00000
|
||
|
53 6PY 0.00784 0.00000 0.01596 -0.00918 0.00000
|
||
|
54 6PZ 0.00000 -0.10948 0.00000 0.00000 0.02848
|
||
|
55 7PX -0.08679 0.00000 -0.04350 -0.00236 0.00000
|
||
|
56 7PY -0.00283 0.00000 -0.00139 0.05978 0.00000
|
||
|
57 7PZ 0.00000 -0.12039 0.00000 0.00000 0.03996
|
||
|
58 8PX 0.75356 0.00000 -0.35280 0.26337 0.00000
|
||
|
59 8PY -0.06039 0.00000 -0.09065 0.56640 0.00000
|
||
|
60 8PZ 0.00000 0.36151 0.00000 0.00000 0.11396
|
||
|
61 9PX 2.73346 0.00000 -1.14889 0.36170 0.00000
|
||
|
62 9PY 0.28128 0.00000 -0.04241 -0.37422 0.00000
|
||
|
63 9PZ 0.00000 2.94899 0.00000 0.00000 0.13742
|
||
|
64 10D 0 -0.00105 0.00000 -0.00127 0.00286 0.00000
|
||
|
65 10D+1 0.00000 0.00060 0.00000 0.00000 -0.00222
|
||
|
66 10D-1 0.00000 -0.00057 0.00000 0.00000 -0.00192
|
||
|
67 10D+2 0.00049 0.00000 0.00088 0.00317 0.00000
|
||
|
68 10D-2 -0.00354 0.00000 0.00486 -0.00020 0.00000
|
||
|
69 11D 0 0.01204 0.00000 -0.01021 -0.04428 0.00000
|
||
|
70 11D+1 0.00000 -0.00549 0.00000 0.00000 -0.01003
|
||
|
71 11D-1 0.00000 -0.00494 0.00000 0.00000 -0.01160
|
||
|
72 11D+2 0.00192 0.00000 -0.00403 -0.04494 0.00000
|
||
|
73 11D-2 0.02342 0.00000 -0.00024 -0.00239 0.00000
|
||
|
74 12D 0 -0.03661 0.00000 -0.01325 0.13505 0.00000
|
||
|
75 12D+1 0.00000 -0.00249 0.00000 0.00000 0.06401
|
||
|
76 12D-1 0.00000 0.44445 0.00000 0.00000 0.03470
|
||
|
77 12D+2 -0.02284 0.00000 0.00397 0.18012 0.00000
|
||
|
78 12D-2 0.50616 0.00000 -0.21210 0.19106 0.00000
|
||
|
79 13F 0 0.00000 0.00421 0.00000 0.00000 0.00123
|
||
|
80 13F+1 0.00123 0.00000 -0.00078 0.00138 0.00000
|
||
|
81 13F-1 0.00093 0.00000 -0.00049 -0.00419 0.00000
|
||
|
82 13F+2 0.00000 0.00613 0.00000 0.00000 0.00085
|
||
|
83 13F-2 0.00000 0.00077 0.00000 0.00000 -0.00372
|
||
|
84 13F+3 0.00703 0.00000 -0.00524 0.00287 0.00000
|
||
|
85 13F-3 0.00130 0.00000 0.00102 -0.00501 0.00000
|
||
|
86 14F 0 0.00000 -0.03159 0.00000 0.00000 -0.00135
|
||
|
87 14F+1 -0.01530 0.00000 0.00425 -0.00723 0.00000
|
||
|
88 14F-1 -0.00348 0.00000 -0.00769 0.00822 0.00000
|
||
|
89 14F+2 0.00000 -0.04271 0.00000 0.00000 0.00482
|
||
|
90 14F-2 0.00000 -0.00539 0.00000 0.00000 0.01106
|
||
|
91 14F+3 -0.06634 0.00000 0.02567 -0.01650 0.00000
|
||
|
92 14F-3 -0.00702 0.00000 -0.00461 0.01701 0.00000
|
||
|
93 3 H 1S 0.00758 0.00000 0.05170 0.01084 0.00000
|
||
|
94 2S 0.04701 0.00000 -0.26682 -0.28694 0.00000
|
||
|
95 3S -0.74207 0.00000 -0.44539 -3.86544 0.00000
|
||
|
96 4S -0.60437 0.00000 0.49009 -0.40843 0.00000
|
||
|
97 5PX -0.00508 0.00000 -0.01125 -0.00349 0.00000
|
||
|
98 5PY -0.00007 0.00000 0.00824 -0.00037 0.00000
|
||
|
99 5PZ 0.00000 0.00368 0.00000 0.00000 0.00390
|
||
|
100 6PX 0.00427 0.00000 -0.14195 -0.07784 0.00000
|
||
|
101 6PY 0.01471 0.00000 0.08198 -0.08130 0.00000
|
||
|
102 6PZ 0.00000 -0.02758 0.00000 0.00000 0.15781
|
||
|
103 7PX -0.44413 0.00000 -1.75161 -1.33625 0.00000
|
||
|
104 7PY 1.46285 0.00000 0.92960 -0.11635 0.00000
|
||
|
105 7PZ 0.00000 -0.35356 0.00000 0.00000 2.08053
|
||
|
106 8D 0 0.00237 0.00000 -0.00337 0.00564 0.00000
|
||
|
107 8D+1 0.00000 0.00257 0.00000 0.00000 -0.00204
|
||
|
108 8D-1 0.00000 0.00328 0.00000 0.00000 -0.00340
|
||
|
109 8D+2 -0.00329 0.00000 -0.00368 0.00263 0.00000
|
||
|
110 8D-2 -0.00165 0.00000 0.00383 -0.00010 0.00000
|
||
|
111 9D 0 0.05296 0.00000 0.11773 -0.03242 0.00000
|
||
|
112 9D+1 0.00000 -0.06177 0.00000 0.00000 0.26955
|
||
|
113 9D-1 0.00000 -0.00783 0.00000 0.00000 -0.11246
|
||
|
114 9D+2 0.04669 0.00000 -0.07970 -0.14763 0.00000
|
||
|
115 9D-2 0.06381 0.00000 0.13296 -0.06669 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.31323 0.33134 0.34599 0.38139 0.41348
|
||
|
1 1 C 1S 0.00797 0.00031 0.00000 0.05826 0.04220
|
||
|
2 2S -0.03331 0.08584 0.00000 -0.27243 0.05196
|
||
|
3 3S -0.00218 0.04695 0.00000 -0.03059 0.10136
|
||
|
4 4S -1.06464 -1.18554 0.00000 -16.71758 -3.04062
|
||
|
5 5S -5.77030 -1.16441 0.00000 -9.80847 1.15748
|
||
|
6 6PX 0.04003 0.06447 0.00000 0.05375 0.00826
|
||
|
7 6PY -0.03248 0.01199 0.00000 -0.07874 -0.01615
|
||
|
8 6PZ 0.00000 0.00000 -0.11035 0.00000 0.00000
|
||
|
9 7PX -0.12884 0.30653 0.00000 0.52833 0.59725
|
||
|
10 7PY 0.42369 -0.05762 0.00000 -0.01219 -0.83708
|
||
|
11 7PZ 0.00000 0.00000 -0.31086 0.00000 0.00000
|
||
|
12 8PX -0.55722 3.29035 0.00000 5.50331 1.80269
|
||
|
13 8PY 0.99489 -1.17928 0.00000 -2.89305 -2.22213
|
||
|
14 8PZ 0.00000 0.00000 -2.56302 0.00000 0.00000
|
||
|
15 9PX 1.39140 1.19382 0.00000 1.06541 -0.44706
|
||
|
16 9PY -0.11693 -0.05086 0.00000 -0.71982 0.30773
|
||
|
17 9PZ 0.00000 0.00000 -1.04943 0.00000 0.00000
|
||
|
18 10D 0 0.01909 0.02297 0.00000 -0.00187 0.00292
|
||
|
19 10D+1 0.00000 0.00000 0.01177 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00705 0.00000 0.00000
|
||
|
21 10D+2 0.00143 0.00749 0.00000 0.00358 -0.01437
|
||
|
22 10D-2 -0.01044 0.00388 0.00000 0.00159 0.01227
|
||
|
23 11D 0 0.02563 0.07386 0.00000 0.42050 0.14675
|
||
|
24 11D+1 0.00000 0.00000 0.12620 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.05253 0.00000 0.00000
|
||
|
26 11D+2 0.48002 -0.30706 0.00000 0.00069 0.02536
|
||
|
27 11D-2 -0.16770 0.14603 0.00000 0.61578 0.21136
|
||
|
28 12D 0 0.93693 1.18742 0.00000 0.56705 0.52763
|
||
|
29 12D+1 0.00000 0.00000 1.98011 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.13747 0.00000 0.00000
|
||
|
31 12D+2 1.14513 -1.85927 0.00000 -0.46188 2.16094
|
||
|
32 12D-2 -0.18159 0.23369 0.00000 1.75229 -0.33683
|
||
|
33 13F 0 0.00000 0.00000 -0.01537 0.00000 0.00000
|
||
|
34 13F+1 0.01350 0.00376 0.00000 -0.01446 -0.02057
|
||
|
35 13F-1 -0.01887 0.00817 0.00000 -0.00022 0.02202
|
||
|
36 13F+2 0.00000 0.00000 0.00367 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.00161 0.00000 0.00000
|
||
|
38 13F+3 0.01032 -0.00726 0.00000 0.00138 -0.00658
|
||
|
39 13F-3 -0.01068 -0.00739 0.00000 -0.03542 -0.01715
|
||
|
40 14F 0 0.00000 0.00000 0.15517 0.00000 0.00000
|
||
|
41 14F+1 -0.03712 -0.13722 0.00000 -0.09404 -0.01007
|
||
|
42 14F-1 0.01706 0.01180 0.00000 0.09546 -0.05851
|
||
|
43 14F+2 0.00000 0.00000 -0.04528 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.06329 0.00000 0.00000
|
||
|
45 14F+3 -0.28454 0.11239 0.00000 0.00531 -0.19336
|
||
|
46 14F-3 0.02023 -0.07171 0.00000 -0.19827 -0.15714
|
||
|
47 2 O 1S 0.01782 -0.00774 0.00000 0.01231 -0.01870
|
||
|
48 2S -0.07106 0.01413 0.00000 -0.03856 0.08627
|
||
|
49 3S -0.02995 0.00565 0.00000 -0.01985 0.04340
|
||
|
50 4S 1.28630 -0.39832 0.00000 0.92450 0.68333
|
||
|
51 5S 7.24292 -3.35607 0.00000 4.17672 -4.96051
|
||
|
52 6PX -0.01210 -0.00775 0.00000 0.00865 -0.03805
|
||
|
53 6PY 0.00489 -0.02492 0.00000 0.03124 -0.06329
|
||
|
54 6PZ 0.00000 0.00000 0.05819 0.00000 0.00000
|
||
|
55 7PX -0.05016 0.03716 0.00000 0.02902 -0.05717
|
||
|
56 7PY 0.10474 -0.04893 0.00000 0.06644 -0.01226
|
||
|
57 7PZ 0.00000 0.00000 0.04417 0.00000 0.00000
|
||
|
58 8PX -0.52681 -0.22588 0.00000 0.28863 -0.46641
|
||
|
59 8PY 1.01874 -0.24580 0.00000 1.35248 -1.59479
|
||
|
60 8PZ 0.00000 0.00000 0.49387 0.00000 0.00000
|
||
|
61 9PX -1.56143 -0.02690 0.00000 0.67516 -0.11167
|
||
|
62 9PY 1.57282 -1.25195 0.00000 0.91710 -2.50792
|
||
|
63 9PZ 0.00000 0.00000 0.64072 0.00000 0.00000
|
||
|
64 10D 0 0.00098 -0.00019 0.00000 0.00037 -0.00464
|
||
|
65 10D+1 0.00000 0.00000 -0.00074 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.00480 0.00000 0.00000
|
||
|
67 10D+2 0.00345 0.00033 0.00000 0.00360 -0.00491
|
||
|
68 10D-2 0.00290 0.00241 0.00000 -0.00090 0.00401
|
||
|
69 11D 0 -0.00751 0.02541 0.00000 -0.01331 0.03602
|
||
|
70 11D+1 0.00000 0.00000 0.04048 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.00884 0.00000 0.00000
|
||
|
72 11D+2 -0.07352 -0.01689 0.00000 -0.03462 0.07373
|
||
|
73 11D-2 -0.00192 0.00217 0.00000 0.04235 -0.02487
|
||
|
74 12D 0 -0.13551 -0.11828 0.00000 -0.15005 0.30657
|
||
|
75 12D+1 0.00000 0.00000 -0.15388 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.11890 0.00000 0.00000
|
||
|
77 12D+2 -0.12095 0.08905 0.00000 -0.31995 0.41842
|
||
|
78 12D-2 -0.28095 -0.02881 0.00000 0.08586 -0.08849
|
||
|
79 13F 0 0.00000 0.00000 0.00289 0.00000 0.00000
|
||
|
80 13F+1 -0.00128 -0.00170 0.00000 -0.00154 0.00056
|
||
|
81 13F-1 -0.00182 0.00260 0.00000 -0.00086 -0.00053
|
||
|
82 13F+2 0.00000 0.00000 0.00080 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
84 13F+3 -0.00311 -0.00026 0.00000 0.00048 0.00090
|
||
|
85 13F-3 -0.00283 -0.00162 0.00000 -0.00036 0.00105
|
||
|
86 14F 0 0.00000 0.00000 -0.01408 0.00000 0.00000
|
||
|
87 14F+1 0.00296 0.01343 0.00000 0.00610 0.00210
|
||
|
88 14F-1 -0.00162 -0.01348 0.00000 -0.01114 0.05101
|
||
|
89 14F+2 0.00000 0.00000 0.00141 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.00663 0.00000 0.00000
|
||
|
91 14F+3 0.00981 0.00319 0.00000 -0.02043 0.01767
|
||
|
92 14F-3 -0.01712 0.00111 0.00000 -0.02356 0.04799
|
||
|
93 3 H 1S 0.01651 -0.03899 0.00000 -0.01462 0.01663
|
||
|
94 2S -0.33092 0.80187 0.00000 1.89722 1.00087
|
||
|
95 3S -1.53292 6.09702 0.00000 18.23770 6.33775
|
||
|
96 4S 1.31755 0.54152 0.00000 3.04324 -0.11850
|
||
|
97 5PX -0.00851 0.00056 0.00000 -0.01913 -0.01392
|
||
|
98 5PY -0.00198 0.00678 0.00000 0.00679 -0.00699
|
||
|
99 5PZ 0.00000 0.00000 -0.01409 0.00000 0.00000
|
||
|
100 6PX -0.05428 0.12229 0.00000 0.64872 0.60294
|
||
|
101 6PY 0.37136 -0.30264 0.00000 -0.39904 -0.20439
|
||
|
102 6PZ 0.00000 0.00000 0.18614 0.00000 0.00000
|
||
|
103 7PX -0.08273 -1.39247 0.00000 4.56633 3.56269
|
||
|
104 7PY 3.07594 -2.45293 0.00000 -2.85909 -0.72072
|
||
|
105 7PZ 0.00000 0.00000 3.30556 0.00000 0.00000
|
||
|
106 8D 0 0.01017 -0.00805 0.00000 -0.01473 -0.01453
|
||
|
107 8D+1 0.00000 0.00000 -0.00529 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00972 0.00000 0.00000
|
||
|
109 8D+2 -0.00154 0.00776 0.00000 0.00549 0.01923
|
||
|
110 8D-2 0.00712 -0.01804 0.00000 -0.02084 -0.02963
|
||
|
111 9D 0 0.04110 0.01187 0.00000 -0.05413 -0.18090
|
||
|
112 9D+1 0.00000 0.00000 0.25692 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 -0.25503 0.00000 0.00000
|
||
|
114 9D+2 0.26790 -0.30529 0.00000 0.13506 0.24447
|
||
|
115 9D-2 0.33555 0.00522 0.00000 -0.12892 -0.26256
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.42158 0.44135 0.51994 0.52981 0.58858
|
||
|
1 1 C 1S 0.00000 -0.02194 0.04941 0.00000 0.00616
|
||
|
2 2S 0.00000 -0.09426 -0.08749 0.00000 -0.00757
|
||
|
3 3S 0.00000 -0.13393 0.09304 0.00000 -0.01533
|
||
|
4 4S 0.00000 1.12706 -6.27563 0.00000 -3.50818
|
||
|
5 5S 0.00000 3.64648 -3.88002 0.00000 -0.94728
|
||
|
6 6PX 0.00000 0.13748 -0.05928 0.00000 -0.16894
|
||
|
7 6PY 0.00000 0.01688 -0.05846 0.00000 -0.01836
|
||
|
8 6PZ 0.00023 0.00000 0.00000 -0.25531 0.00000
|
||
|
9 7PX 0.00000 0.17583 0.21930 0.00000 -0.01435
|
||
|
10 7PY 0.00000 0.06920 0.36057 0.00000 0.10654
|
||
|
11 7PZ -0.26212 0.00000 0.00000 -0.05738 0.00000
|
||
|
12 8PX 0.00000 -0.04674 3.07219 0.00000 9.19409
|
||
|
13 8PY 0.00000 0.23619 6.48505 0.00000 -6.02649
|
||
|
14 8PZ -0.75686 0.00000 0.00000 4.76679 0.00000
|
||
|
15 9PX 0.00000 0.12332 0.53574 0.00000 1.37149
|
||
|
16 9PY 0.00000 0.49062 0.78175 0.00000 -0.87073
|
||
|
17 9PZ -0.52471 0.00000 0.00000 0.19400 0.00000
|
||
|
18 10D 0 0.00000 0.00387 -0.02123 0.00000 0.00453
|
||
|
19 10D+1 0.00025 0.00000 0.00000 0.00658 0.00000
|
||
|
20 10D-1 0.00131 0.00000 0.00000 0.02053 0.00000
|
||
|
21 10D+2 0.00000 -0.00334 -0.02132 0.00000 0.03181
|
||
|
22 10D-2 0.00000 0.00106 0.00029 0.00000 0.02452
|
||
|
23 11D 0 0.00000 -0.33090 0.35108 0.00000 0.10084
|
||
|
24 11D+1 -0.11965 0.00000 0.00000 -0.17532 0.00000
|
||
|
25 11D-1 0.47294 0.00000 0.00000 -0.61836 0.00000
|
||
|
26 11D+2 0.00000 -0.05803 0.27456 0.00000 -0.07259
|
||
|
27 11D-2 0.00000 -0.60238 -0.27233 0.00000 -0.73003
|
||
|
28 12D 0 0.00000 -1.13695 0.74915 0.00000 -0.11151
|
||
|
29 12D+1 -1.04871 0.00000 0.00000 -0.82209 0.00000
|
||
|
30 12D-1 2.82540 0.00000 0.00000 -0.15221 0.00000
|
||
|
31 12D+2 0.00000 -1.22487 -0.00013 0.00000 -2.77196
|
||
|
32 12D-2 0.00000 -3.13884 -1.43753 0.00000 -1.14594
|
||
|
33 13F 0 0.00285 0.00000 0.00000 -0.01528 0.00000
|
||
|
34 13F+1 0.00000 0.00872 -0.00525 0.00000 0.00096
|
||
|
35 13F-1 0.00000 -0.00034 -0.00862 0.00000 -0.01383
|
||
|
36 13F+2 -0.00299 0.00000 0.00000 -0.01377 0.00000
|
||
|
37 13F-2 0.00284 0.00000 0.00000 0.00622 0.00000
|
||
|
38 13F+3 0.00000 -0.01173 -0.01462 0.00000 -0.01862
|
||
|
39 13F-3 0.00000 0.00774 -0.01683 0.00000 -0.00955
|
||
|
40 14F 0 0.09280 0.00000 0.00000 -0.32723 0.00000
|
||
|
41 14F+1 0.00000 0.09338 -0.10215 0.00000 -0.25071
|
||
|
42 14F-1 0.00000 -0.04696 -0.14749 0.00000 0.28046
|
||
|
43 14F+2 0.29128 0.00000 0.00000 -0.27161 0.00000
|
||
|
44 14F-2 -0.10967 0.00000 0.00000 -0.22827 0.00000
|
||
|
45 14F+3 0.00000 -0.07592 -0.06954 0.00000 -0.65958
|
||
|
46 14F-3 0.00000 0.46528 -0.34430 0.00000 0.05766
|
||
|
47 2 O 1S 0.00000 0.00166 -0.04137 0.00000 0.04279
|
||
|
48 2S 0.00000 -0.04521 0.08280 0.00000 -0.07354
|
||
|
49 3S 0.00000 -0.01562 0.02533 0.00000 -0.03455
|
||
|
50 4S 0.00000 -1.55949 4.40159 0.00000 -2.69421
|
||
|
51 5S 0.00000 -2.63483 6.96507 0.00000 -5.86847
|
||
|
52 6PX 0.00000 -0.09392 -0.07353 0.00000 -0.04189
|
||
|
53 6PY 0.00000 0.02128 0.07479 0.00000 -0.04733
|
||
|
54 6PZ 0.10084 0.00000 0.00000 0.02396 0.00000
|
||
|
55 7PX 0.00000 -0.09038 -0.05760 0.00000 -0.05515
|
||
|
56 7PY 0.00000 -0.06947 0.32233 0.00000 -0.14171
|
||
|
57 7PZ 0.07131 0.00000 0.00000 0.00298 0.00000
|
||
|
58 8PX 0.00000 -1.29095 -1.34461 0.00000 -3.21392
|
||
|
59 8PY 0.00000 -0.10905 1.38163 0.00000 0.20300
|
||
|
60 8PZ 1.96878 0.00000 0.00000 -1.85638 0.00000
|
||
|
61 9PX 0.00000 -0.96082 -1.14421 0.00000 -1.95072
|
||
|
62 9PY 0.00000 -0.19587 0.83762 0.00000 -0.76972
|
||
|
63 9PZ 2.01270 0.00000 0.00000 -1.12946 0.00000
|
||
|
64 10D 0 0.00000 0.00032 -0.00091 0.00000 0.00320
|
||
|
65 10D+1 -0.00014 0.00000 0.00000 -0.00390 0.00000
|
||
|
66 10D-1 -0.00897 0.00000 0.00000 -0.00099 0.00000
|
||
|
67 10D+2 0.00000 0.00092 -0.00298 0.00000 0.00475
|
||
|
68 10D-2 0.00000 0.01077 0.00331 0.00000 0.00044
|
||
|
69 11D 0 0.00000 -0.01274 -0.04073 0.00000 0.00383
|
||
|
70 11D+1 -0.01863 0.00000 0.00000 -0.00408 0.00000
|
||
|
71 11D-1 0.08017 0.00000 0.00000 -0.11675 0.00000
|
||
|
72 11D+2 0.00000 0.02608 -0.07299 0.00000 -0.01008
|
||
|
73 11D-2 0.00000 -0.07159 -0.05274 0.00000 -0.13402
|
||
|
74 12D 0 0.00000 -0.12772 0.08430 0.00000 -0.12247
|
||
|
75 12D+1 0.00992 0.00000 0.00000 -0.19798 0.00000
|
||
|
76 12D-1 0.61006 0.00000 0.00000 -1.16491 0.00000
|
||
|
77 12D+2 0.00000 0.00476 0.07070 0.00000 -0.36187
|
||
|
78 12D-2 0.00000 -0.16652 -0.52487 0.00000 -1.68001
|
||
|
79 13F 0 0.00223 0.00000 0.00000 -0.00848 0.00000
|
||
|
80 13F+1 0.00000 0.00338 -0.00220 0.00000 -0.00510
|
||
|
81 13F-1 0.00000 0.00189 -0.00719 0.00000 0.00085
|
||
|
82 13F+2 0.00535 0.00000 0.00000 -0.00775 0.00000
|
||
|
83 13F-2 0.00076 0.00000 0.00000 0.00496 0.00000
|
||
|
84 13F+3 0.00000 -0.00029 -0.00340 0.00000 -0.01361
|
||
|
85 13F-3 0.00000 -0.00313 -0.00716 0.00000 0.00640
|
||
|
86 14F 0 -0.04399 0.00000 0.00000 0.10794 0.00000
|
||
|
87 14F+1 0.00000 -0.01083 0.02786 0.00000 0.05682
|
||
|
88 14F-1 0.00000 -0.02197 0.01887 0.00000 -0.00985
|
||
|
89 14F+2 -0.07441 0.00000 0.00000 0.11943 0.00000
|
||
|
90 14F-2 -0.00774 0.00000 0.00000 -0.03259 0.00000
|
||
|
91 14F+3 0.00000 0.03599 0.07570 0.00000 0.17849
|
||
|
92 14F-3 0.00000 0.01905 0.01106 0.00000 -0.04395
|
||
|
93 3 H 1S 0.00000 0.03051 0.03825 0.00000 -0.07839
|
||
|
94 2S 0.00000 -1.86042 0.98179 0.00000 0.69886
|
||
|
95 3S 0.00000 -0.91981 -0.88470 0.00000 11.48567
|
||
|
96 4S 0.00000 -0.66879 0.64429 0.00000 0.84609
|
||
|
97 5PX 0.00000 -0.02271 0.02495 0.00000 -0.00062
|
||
|
98 5PY 0.00000 0.02033 0.01848 0.00000 -0.01538
|
||
|
99 5PZ 0.01637 0.00000 0.00000 0.03618 0.00000
|
||
|
100 6PX 0.00000 -0.23006 -0.03923 0.00000 0.12848
|
||
|
101 6PY 0.00000 0.19312 -0.15117 0.00000 0.15795
|
||
|
102 6PZ -0.21136 0.00000 0.00000 -0.40008 0.00000
|
||
|
103 7PX 0.00000 0.72380 -1.39618 0.00000 0.71587
|
||
|
104 7PY 0.00000 -2.96768 -1.92021 0.00000 -2.74747
|
||
|
105 7PZ -2.12446 0.00000 0.00000 -2.05882 0.00000
|
||
|
106 8D 0 0.00000 0.00965 -0.00221 0.00000 -0.01476
|
||
|
107 8D+1 0.00279 0.00000 0.00000 0.00269 0.00000
|
||
|
108 8D-1 0.00498 0.00000 0.00000 0.00012 0.00000
|
||
|
109 8D+2 0.00000 -0.00242 0.01572 0.00000 0.00172
|
||
|
110 8D-2 0.00000 0.02145 -0.00078 0.00000 -0.00701
|
||
|
111 9D 0 0.00000 -0.23208 0.02652 0.00000 0.10544
|
||
|
112 9D+1 -0.19335 0.00000 0.00000 -0.36456 0.00000
|
||
|
113 9D-1 0.15297 0.00000 0.00000 0.10245 0.00000
|
||
|
114 9D+2 0.00000 -0.03976 -0.32455 0.00000 -0.00263
|
||
|
115 9D-2 0.00000 -0.19859 -0.10764 0.00000 0.44847
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.64357 0.72698 0.76048 0.77475 0.82897
|
||
|
1 1 C 1S -0.02642 0.09242 0.00000 0.01670 0.01711
|
||
|
2 2S 0.08034 -0.12157 0.00000 -0.01955 0.04766
|
||
|
3 3S 0.03300 0.05051 0.00000 0.01566 0.03431
|
||
|
4 4S -0.38847 5.59238 0.00000 1.65194 8.55502
|
||
|
5 5S -3.02248 1.84740 0.00000 -1.31929 3.01583
|
||
|
6 6PX -0.11629 -0.01740 0.00000 -0.01104 -0.08181
|
||
|
7 6PY 0.02879 0.21600 0.00000 0.01078 -0.06477
|
||
|
8 6PZ 0.00000 0.00000 -0.02290 0.00000 0.00000
|
||
|
9 7PX -0.07388 0.19403 0.00000 -0.15777 -0.02760
|
||
|
10 7PY 0.23476 -0.27380 0.00000 0.21520 -1.18867
|
||
|
11 7PZ 0.00000 0.00000 0.03919 0.00000 0.00000
|
||
|
12 8PX -1.77702 -1.79768 0.00000 0.46407 -2.23461
|
||
|
13 8PY 4.16643 1.33487 0.00000 0.20272 1.33424
|
||
|
14 8PZ 0.00000 0.00000 1.43436 0.00000 0.00000
|
||
|
15 9PX 0.70331 -0.33770 0.00000 0.42672 -0.42225
|
||
|
16 9PY 0.25715 0.78821 0.00000 -0.15034 0.00929
|
||
|
17 9PZ 0.00000 0.00000 0.38925 0.00000 0.00000
|
||
|
18 10D 0 0.01033 0.00177 0.00000 -0.01389 -0.00409
|
||
|
19 10D+1 0.00000 0.00000 0.01640 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.01799 0.00000 0.00000
|
||
|
21 10D+2 -0.01628 -0.02065 0.00000 0.01816 0.01307
|
||
|
22 10D-2 0.03299 0.01361 0.00000 0.00637 -0.01112
|
||
|
23 11D 0 0.14267 -0.06161 0.00000 -0.04110 0.13714
|
||
|
24 11D+1 0.00000 0.00000 0.05800 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.34178 0.00000 0.00000
|
||
|
26 11D+2 0.17297 -0.37718 0.00000 0.09129 -1.26162
|
||
|
27 11D-2 -0.29814 0.03890 0.00000 -0.23002 0.44365
|
||
|
28 12D 0 0.05114 0.06162 0.00000 1.08316 -0.45808
|
||
|
29 12D+1 0.00000 0.00000 -1.32800 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.15480 0.00000 0.00000
|
||
|
31 12D+2 1.55882 0.74598 0.00000 -0.62545 -1.02431
|
||
|
32 12D-2 -0.93631 -0.25875 0.00000 0.26068 0.28234
|
||
|
33 13F 0 0.00000 0.00000 -0.01719 0.00000 0.00000
|
||
|
34 13F+1 -0.00263 -0.00862 0.00000 -0.00534 -0.02160
|
||
|
35 13F-1 -0.00655 0.01069 0.00000 -0.00701 0.03660
|
||
|
36 13F+2 0.00000 0.00000 -0.01919 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.01170 0.00000 0.00000
|
||
|
38 13F+3 -0.00857 -0.00470 0.00000 -0.00325 0.00584
|
||
|
39 13F-3 -0.00663 -0.00609 0.00000 -0.02319 0.02798
|
||
|
40 14F 0 0.00000 0.00000 0.08988 0.00000 0.00000
|
||
|
41 14F+1 0.08070 0.01147 0.00000 -0.01015 0.11208
|
||
|
42 14F-1 -0.18935 -0.05557 0.00000 -0.05305 -0.26069
|
||
|
43 14F+2 0.00000 0.00000 0.03528 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.34464 0.00000 0.00000
|
||
|
45 14F+3 -0.09299 0.12539 0.00000 -0.09971 0.98411
|
||
|
46 14F-3 0.07973 0.01814 0.00000 0.24799 -0.15511
|
||
|
47 2 O 1S -0.02422 -0.02609 0.00000 -0.00874 0.04695
|
||
|
48 2S 0.00350 0.19650 0.00000 -0.00269 -0.09387
|
||
|
49 3S 0.00513 0.05062 0.00000 -0.00537 -0.01217
|
||
|
50 4S 2.38554 -0.49415 0.00000 0.06833 -2.83996
|
||
|
51 5S 4.79605 -1.65753 0.00000 1.03854 -4.29213
|
||
|
52 6PX 0.06489 0.01091 0.00000 0.03168 -0.00332
|
||
|
53 6PY -0.00218 0.08829 0.00000 0.01187 -0.01661
|
||
|
54 6PZ 0.00000 0.00000 -0.01421 0.00000 0.00000
|
||
|
55 7PX 0.05853 0.00095 0.00000 0.05616 0.10349
|
||
|
56 7PY 0.11871 0.07051 0.00000 0.05205 -0.21099
|
||
|
57 7PZ 0.00000 0.00000 -0.02507 0.00000 0.00000
|
||
|
58 8PX -0.21070 0.39838 0.00000 -0.47136 2.03670
|
||
|
59 8PY 0.33488 -1.00267 0.00000 0.29759 -2.66650
|
||
|
60 8PZ 0.00000 0.00000 -0.47236 0.00000 0.00000
|
||
|
61 9PX -0.80229 0.15401 0.00000 -0.16955 0.92704
|
||
|
62 9PY 0.55280 -1.64369 0.00000 0.19710 -0.74267
|
||
|
63 9PZ 0.00000 0.00000 -0.57670 0.00000 0.00000
|
||
|
64 10D 0 -0.00455 0.02139 0.00000 -0.03010 -0.00765
|
||
|
65 10D+1 0.00000 0.00000 0.03331 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.00524 0.00000 0.00000
|
||
|
67 10D+2 -0.00011 0.02616 0.00000 0.02236 -0.00256
|
||
|
68 10D-2 -0.00611 0.00086 0.00000 0.00547 0.00597
|
||
|
69 11D 0 -0.01576 -0.01532 0.00000 0.06284 0.07382
|
||
|
70 11D+1 0.00000 0.00000 -0.08025 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.02530 0.00000 0.00000
|
||
|
72 11D+2 -0.03242 0.01540 0.00000 -0.08065 0.11826
|
||
|
73 11D-2 -0.05931 -0.01184 0.00000 -0.04360 0.06233
|
||
|
74 12D 0 -0.13245 0.85264 0.00000 -1.15685 0.02695
|
||
|
75 12D+1 0.00000 0.00000 1.37081 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 -0.57572 0.00000 0.00000
|
||
|
77 12D+2 0.23689 1.22385 0.00000 0.73902 0.92219
|
||
|
78 12D-2 -0.31526 0.23218 0.00000 -0.13845 1.45027
|
||
|
79 13F 0 0.00000 0.00000 -0.00344 0.00000 0.00000
|
||
|
80 13F+1 0.00356 0.00139 0.00000 -0.00145 0.00329
|
||
|
81 13F-1 -0.00085 -0.00487 0.00000 0.00507 0.00847
|
||
|
82 13F+2 0.00000 0.00000 -0.00408 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 -0.01543 0.00000 0.00000
|
||
|
84 13F+3 -0.00128 0.00315 0.00000 -0.00084 0.00991
|
||
|
85 13F-3 -0.00806 -0.00690 0.00000 -0.01186 -0.00269
|
||
|
86 14F 0 0.00000 0.00000 0.05206 0.00000 0.00000
|
||
|
87 14F+1 -0.01042 -0.00536 0.00000 0.01408 -0.02371
|
||
|
88 14F-1 -0.00780 0.05780 0.00000 -0.05764 -0.01299
|
||
|
89 14F+2 0.00000 0.00000 0.06056 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.10926 0.00000 0.00000
|
||
|
91 14F+3 0.04417 -0.01219 0.00000 0.01699 -0.08533
|
||
|
92 14F-3 0.04027 0.07564 0.00000 0.05940 0.08970
|
||
|
93 3 H 1S -0.11710 -0.00576 0.00000 0.00387 -0.00199
|
||
|
94 2S -2.30735 -0.11421 0.00000 -0.03168 0.26351
|
||
|
95 3S -2.01680 -3.86213 0.00000 -1.00831 -4.36549
|
||
|
96 4S 0.59671 -0.71322 0.00000 0.29184 -0.59568
|
||
|
97 5PX -0.02760 0.00297 0.00000 0.01116 0.02832
|
||
|
98 5PY 0.02079 0.00655 0.00000 -0.00204 0.04484
|
||
|
99 5PZ 0.00000 0.00000 -0.00198 0.00000 0.00000
|
||
|
100 6PX 0.15441 0.18783 0.00000 -0.17096 -0.07297
|
||
|
101 6PY -0.04224 -0.15050 0.00000 0.01526 -1.02963
|
||
|
102 6PZ 0.00000 0.00000 0.12483 0.00000 0.00000
|
||
|
103 7PX -0.07160 -0.91042 0.00000 -1.31604 -2.33649
|
||
|
104 7PY 0.68530 0.24136 0.00000 0.91612 -1.27451
|
||
|
105 7PZ 0.00000 0.00000 -1.01404 0.00000 0.00000
|
||
|
106 8D 0 -0.00917 -0.00341 0.00000 0.01223 -0.02918
|
||
|
107 8D+1 0.00000 0.00000 -0.00776 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 -0.02134 0.00000 0.00000
|
||
|
109 8D+2 0.00142 0.01036 0.00000 -0.00585 -0.00537
|
||
|
110 8D-2 0.00128 -0.02161 0.00000 -0.01408 -0.01520
|
||
|
111 9D 0 0.07069 -0.22756 0.00000 -0.23452 0.28427
|
||
|
112 9D+1 0.00000 0.00000 0.43499 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.40671 0.00000 0.00000
|
||
|
114 9D+2 0.00934 -0.18203 0.00000 -0.02268 -1.09036
|
||
|
115 9D-2 -0.07039 -0.14571 0.00000 0.43259 -0.93024
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.83866 0.86537 0.87376 0.92218 0.95833
|
||
|
1 1 C 1S 0.00000 0.04365 0.00000 -0.06633 0.01980
|
||
|
2 2S 0.00000 -0.15888 0.00000 0.20565 -0.05656
|
||
|
3 3S 0.00000 -0.18361 0.00000 0.10553 -0.13460
|
||
|
4 4S 0.00000 20.09180 0.00000 -15.01676 6.80204
|
||
|
5 5S 0.00000 4.87065 0.00000 -4.18278 2.38742
|
||
|
6 6PX 0.00000 0.14713 0.00000 -0.09588 0.02439
|
||
|
7 6PY 0.00000 -0.12375 0.00000 0.15143 -0.05820
|
||
|
8 6PZ -0.09764 0.00000 0.04932 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00219 0.00000 1.39746 -0.26553
|
||
|
10 7PY 0.00000 -0.51877 0.00000 -0.29112 0.31924
|
||
|
11 7PZ -0.62289 0.00000 -0.38739 0.00000 0.00000
|
||
|
12 8PX 0.00000 -7.18217 0.00000 5.43111 -0.61468
|
||
|
13 8PY 0.00000 5.05489 0.00000 -4.45760 -0.12671
|
||
|
14 8PZ 0.05780 0.00000 -1.84671 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.44088 0.00000 0.59687 -0.23568
|
||
|
16 9PY 0.00000 0.33329 0.00000 -0.37193 0.38339
|
||
|
17 9PZ -0.49107 0.00000 -0.53365 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00102 0.00000 0.01273 -0.01230
|
||
|
19 10D+1 0.01680 0.00000 -0.03409 0.00000 0.00000
|
||
|
20 10D-1 -0.03586 0.00000 0.00901 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00321 0.00000 0.00505 0.03247
|
||
|
22 10D-2 0.00000 0.02593 0.00000 0.02429 0.00160
|
||
|
23 11D 0 0.00000 -0.72662 0.00000 0.38543 -0.30892
|
||
|
24 11D+1 -0.21460 0.00000 0.97564 0.00000 0.00000
|
||
|
25 11D-1 0.39116 0.00000 -0.68192 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.18653 0.00000 -1.06450 -0.72122
|
||
|
27 11D-2 0.00000 -1.44098 0.00000 1.14511 -0.80013
|
||
|
28 12D 0 0.00000 -0.80447 0.00000 0.87392 -0.02053
|
||
|
29 12D+1 -0.60633 0.00000 0.52067 0.00000 0.00000
|
||
|
30 12D-1 1.01098 0.00000 -0.27771 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.56408 0.00000 -0.43647 -0.02535
|
||
|
32 12D-2 0.00000 -1.37558 0.00000 1.93931 -0.62985
|
||
|
33 13F 0 -0.00752 0.00000 -0.02191 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.01999 0.00000 -0.03185 0.00212
|
||
|
35 13F-1 0.00000 -0.00002 0.00000 0.05048 0.00392
|
||
|
36 13F+2 0.00668 0.00000 -0.02880 0.00000 0.00000
|
||
|
37 13F-2 -0.00340 0.00000 -0.00835 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.01290 0.00000 0.00209 -0.02048
|
||
|
39 13F-3 0.00000 0.06277 0.00000 -0.04520 0.05132
|
||
|
40 14F 0 -0.02874 0.00000 0.25824 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.27431 0.00000 -0.18197 0.00970
|
||
|
42 14F-1 0.00000 -0.34853 0.00000 -0.06334 0.03029
|
||
|
43 14F+2 0.05499 0.00000 -0.11908 0.00000 0.00000
|
||
|
44 14F-2 -0.16571 0.00000 0.34692 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.34754 0.00000 0.65799 0.23932
|
||
|
46 14F-3 0.00000 0.52125 0.00000 -0.29126 0.21729
|
||
|
47 2 O 1S 0.00000 0.02054 0.00000 -0.00650 -0.00736
|
||
|
48 2S 0.00000 -0.04985 0.00000 -0.02798 -0.11143
|
||
|
49 3S 0.00000 -0.00509 0.00000 -0.00262 -0.02694
|
||
|
50 4S 0.00000 -2.33199 0.00000 -0.35897 -1.72815
|
||
|
51 5S 0.00000 -1.23181 0.00000 -0.46685 -2.69628
|
||
|
52 6PX 0.00000 -0.04603 0.00000 -0.07139 0.03601
|
||
|
53 6PY 0.00000 -0.01816 0.00000 0.04425 0.00258
|
||
|
54 6PZ 0.10513 0.00000 -0.00863 0.00000 0.00000
|
||
|
55 7PX 0.00000 -0.18578 0.00000 -0.09547 0.05672
|
||
|
56 7PY 0.00000 -0.14563 0.00000 -0.02948 -0.11370
|
||
|
57 7PZ 0.27033 0.00000 -0.04827 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.18910 0.00000 1.62103 -0.34124
|
||
|
59 8PY 0.00000 -2.34278 0.00000 -0.02343 -0.78398
|
||
|
60 8PZ 0.42393 0.00000 -0.29364 0.00000 0.00000
|
||
|
61 9PX 0.00000 -0.80584 0.00000 0.34436 0.07702
|
||
|
62 9PY 0.00000 -0.04959 0.00000 -0.21569 -0.77375
|
||
|
63 9PZ 1.38223 0.00000 0.31874 0.00000 0.00000
|
||
|
64 10D 0 0.00000 -0.00080 0.00000 -0.00434 0.00466
|
||
|
65 10D+1 0.01486 0.00000 -0.00784 0.00000 0.00000
|
||
|
66 10D-1 0.02758 0.00000 0.01140 0.00000 0.00000
|
||
|
67 10D+2 0.00000 -0.00211 0.00000 -0.00004 -0.01274
|
||
|
68 10D-2 0.00000 -0.01619 0.00000 -0.02545 0.00664
|
||
|
69 11D 0 0.00000 0.02874 0.00000 0.01950 -0.01346
|
||
|
70 11D+1 -0.04320 0.00000 0.02793 0.00000 0.00000
|
||
|
71 11D-1 -0.04615 0.00000 -0.05965 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.07592 0.00000 0.03713 0.06771
|
||
|
73 11D-2 0.00000 -0.00422 0.00000 0.13042 -0.06709
|
||
|
74 12D 0 0.00000 0.12959 0.00000 -0.30748 -0.03307
|
||
|
75 12D+1 0.40274 0.00000 -0.21879 0.00000 0.00000
|
||
|
76 12D-1 1.52089 0.00000 -0.04798 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.88477 0.00000 -0.07696 -0.64311
|
||
|
78 12D-2 0.00000 -1.11628 0.00000 -0.13369 -0.04663
|
||
|
79 13F 0 0.00899 0.00000 -0.00066 0.00000 0.00000
|
||
|
80 13F+1 0.00000 -0.00053 0.00000 -0.00366 0.00038
|
||
|
81 13F-1 0.00000 0.00458 0.00000 0.00657 0.00389
|
||
|
82 13F+2 0.01292 0.00000 -0.00397 0.00000 0.00000
|
||
|
83 13F-2 0.00063 0.00000 -0.00061 0.00000 0.00000
|
||
|
84 13F+3 0.00000 -0.01797 0.00000 0.00040 0.00186
|
||
|
85 13F-3 0.00000 -0.00562 0.00000 -0.00220 0.00922
|
||
|
86 14F 0 -0.07227 0.00000 0.02508 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00904 0.00000 0.02594 0.01077
|
||
|
88 14F-1 0.00000 -0.00281 0.00000 -0.04913 -0.04351
|
||
|
89 14F+2 -0.10395 0.00000 0.05374 0.00000 0.00000
|
||
|
90 14F-2 -0.00242 0.00000 -0.00384 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.14332 0.00000 0.00600 0.02159
|
||
|
92 14F-3 0.00000 0.09143 0.00000 -0.00299 -0.04844
|
||
|
93 3 H 1S 0.00000 0.05628 0.00000 -0.08872 0.03226
|
||
|
94 2S 0.00000 -3.80570 0.00000 3.64300 -1.63312
|
||
|
95 3S 0.00000 -18.44879 0.00000 16.48859 -3.32848
|
||
|
96 4S 0.00000 -1.20191 0.00000 1.26850 -0.67569
|
||
|
97 5PX 0.00000 0.01093 0.00000 0.00843 0.00303
|
||
|
98 5PY 0.00000 0.02694 0.00000 0.01285 0.00365
|
||
|
99 5PZ 0.02263 0.00000 -0.00521 0.00000 0.00000
|
||
|
100 6PX 0.00000 -1.50374 0.00000 1.21972 -0.62062
|
||
|
101 6PY 0.00000 0.38709 0.00000 -1.33598 0.27761
|
||
|
102 6PZ -0.37758 0.00000 0.10489 0.00000 0.00000
|
||
|
103 7PX 0.00000 -3.72889 0.00000 3.55087 -1.52058
|
||
|
104 7PY 0.00000 2.44341 0.00000 -2.86974 -0.49536
|
||
|
105 7PZ -1.18868 0.00000 2.42675 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.02251 0.00000 -0.03844 0.05169
|
||
|
107 8D+1 0.00538 0.00000 -0.00089 0.00000 0.00000
|
||
|
108 8D-1 0.01139 0.00000 0.00008 0.00000 0.00000
|
||
|
109 8D+2 0.00000 -0.03333 0.00000 0.01350 0.00559
|
||
|
110 8D-2 0.00000 0.05376 0.00000 -0.07255 -0.00376
|
||
|
111 9D 0 0.00000 -0.01640 0.00000 -0.37856 -0.59556
|
||
|
112 9D+1 -0.56641 0.00000 1.10422 0.00000 0.00000
|
||
|
113 9D-1 0.03369 0.00000 -0.74756 0.00000 0.00000
|
||
|
114 9D+2 0.00000 -0.37200 0.00000 -0.46787 -1.20524
|
||
|
115 9D-2 0.00000 -0.47512 0.00000 -0.99219 0.59494
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.96583 1.00518 1.02501 1.04020 1.07722
|
||
|
1 1 C 1S 0.00000 -0.07282 -0.04382 0.00000 0.00000
|
||
|
2 2S 0.00000 0.04832 0.05458 0.00000 0.00000
|
||
|
3 3S 0.00000 0.05335 0.12119 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.93080 -9.81183 0.00000 0.00000
|
||
|
5 5S 0.00000 0.07770 -5.13685 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.08493 0.04778 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.09337 -0.12871 0.00000 0.00000
|
||
|
8 6PZ -0.04052 0.00000 0.00000 -0.01055 -0.00188
|
||
|
9 7PX 0.00000 0.40726 -0.22138 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.92013 2.08503 0.00000 0.00000
|
||
|
11 7PZ -0.33334 0.00000 0.00000 -0.39849 -0.57029
|
||
|
12 8PX 0.00000 -2.58455 0.71783 0.00000 0.00000
|
||
|
13 8PY 0.00000 4.27948 5.97428 0.00000 0.00000
|
||
|
14 8PZ -0.46426 0.00000 0.00000 -1.69178 -1.59233
|
||
|
15 9PX 0.00000 -0.59068 0.60845 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.69421 0.51963 0.00000 0.00000
|
||
|
17 9PZ 0.11922 0.00000 0.00000 -0.31171 -0.14548
|
||
|
18 10D 0 0.00000 0.01481 0.04131 0.00000 0.00000
|
||
|
19 10D+1 0.01636 0.00000 0.00000 -0.01877 0.01980
|
||
|
20 10D-1 -0.00729 0.00000 0.00000 0.01390 -0.02949
|
||
|
21 10D+2 0.00000 -0.01905 0.12690 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.03259 -0.02392 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.62546 0.59208 0.00000 0.00000
|
||
|
24 11D+1 -0.19969 0.00000 0.00000 -0.44468 -0.33199
|
||
|
25 11D-1 0.45240 0.00000 0.00000 -0.62576 0.82693
|
||
|
26 11D+2 0.00000 0.27373 0.95284 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.03591 0.14192 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.25253 0.69923 0.00000 0.00000
|
||
|
29 12D+1 0.15307 0.00000 0.00000 1.09617 -0.38961
|
||
|
30 12D-1 -0.61213 0.00000 0.00000 -0.46295 1.95393
|
||
|
31 12D+2 0.00000 1.40315 -0.03682 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -1.01575 0.47640 0.00000 0.00000
|
||
|
33 13F 0 -0.00164 0.00000 0.00000 -0.06592 -0.01589
|
||
|
34 13F+1 0.00000 -0.04673 0.01052 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.01493 -0.07991 0.00000 0.00000
|
||
|
36 13F+2 0.01175 0.00000 0.00000 0.00608 0.00865
|
||
|
37 13F-2 0.00956 0.00000 0.00000 0.02100 0.00682
|
||
|
38 13F+3 0.00000 -0.02756 0.00945 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.03435 -0.08442 0.00000 0.00000
|
||
|
40 14F 0 0.08477 0.00000 0.00000 0.57550 0.59143
|
||
|
41 14F+1 0.00000 0.30258 -0.08736 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.09594 0.04190 0.00000 0.00000
|
||
|
43 14F+2 0.28268 0.00000 0.00000 -0.34259 0.87724
|
||
|
44 14F-2 -0.10684 0.00000 0.00000 0.18356 -0.29451
|
||
|
45 14F+3 0.00000 0.03328 0.39333 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.17677 -0.18137 0.00000 0.00000
|
||
|
47 2 O 1S 0.00000 0.01944 -0.02591 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00372 0.01803 0.00000 0.00000
|
||
|
49 3S 0.00000 -0.00097 -0.04735 0.00000 0.00000
|
||
|
50 4S 0.00000 1.62843 6.70149 0.00000 0.00000
|
||
|
51 5S 0.00000 2.33111 9.97975 0.00000 0.00000
|
||
|
52 6PX 0.00000 0.06121 -0.05276 0.00000 0.00000
|
||
|
53 6PY 0.00000 -0.13638 -0.24261 0.00000 0.00000
|
||
|
54 6PZ 0.00188 0.00000 0.00000 0.00979 -0.21167
|
||
|
55 7PX 0.00000 0.08890 -0.06429 0.00000 0.00000
|
||
|
56 7PY 0.00000 -0.15024 -0.03837 0.00000 0.00000
|
||
|
57 7PZ 0.06437 0.00000 0.00000 -0.00644 -0.49859
|
||
|
58 8PX 0.00000 0.27573 0.69089 0.00000 0.00000
|
||
|
59 8PY 0.00000 -0.62415 4.84002 0.00000 0.00000
|
||
|
60 8PZ 0.71559 0.00000 0.00000 -0.30057 3.98015
|
||
|
61 9PX 0.00000 0.32526 -0.17787 0.00000 0.00000
|
||
|
62 9PY 0.00000 -0.22102 1.44059 0.00000 0.00000
|
||
|
63 9PZ -0.12220 0.00000 0.00000 0.10589 0.86922
|
||
|
64 10D 0 0.00000 0.00332 0.01560 0.00000 0.00000
|
||
|
65 10D+1 -0.01693 0.00000 0.00000 -0.00250 0.00241
|
||
|
66 10D-1 0.00453 0.00000 0.00000 0.00812 -0.02384
|
||
|
67 10D+2 0.00000 -0.00649 0.02643 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00763 -0.00722 0.00000 0.00000
|
||
|
69 11D 0 0.00000 -0.01412 -0.23565 0.00000 0.00000
|
||
|
70 11D+1 0.05880 0.00000 0.00000 -0.04174 -0.00179
|
||
|
71 11D-1 0.02319 0.00000 0.00000 -0.06412 0.23538
|
||
|
72 11D+2 0.00000 -0.02920 -0.36967 0.00000 0.00000
|
||
|
73 11D-2 0.00000 -0.08578 0.08139 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.54760 -0.03228 0.00000 0.00000
|
||
|
75 12D+1 -0.63064 0.00000 0.00000 0.20290 -0.06858
|
||
|
76 12D-1 0.97831 0.00000 0.00000 -0.06683 1.17739
|
||
|
77 12D+2 0.00000 0.88430 -0.21097 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.52301 0.07767 0.00000 0.00000
|
||
|
79 13F 0 0.00390 0.00000 0.00000 0.00311 0.00539
|
||
|
80 13F+1 0.00000 0.00489 -0.00264 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.00773 -0.01841 0.00000 0.00000
|
||
|
82 13F+2 0.01037 0.00000 0.00000 -0.00466 0.01250
|
||
|
83 13F-2 0.00110 0.00000 0.00000 -0.00516 0.00322
|
||
|
84 13F+3 0.00000 0.00767 0.00070 0.00000 0.00000
|
||
|
85 13F-3 0.00000 -0.01575 -0.01989 0.00000 0.00000
|
||
|
86 14F 0 -0.03761 0.00000 0.00000 0.01199 -0.07421
|
||
|
87 14F+1 0.00000 -0.01222 0.00937 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.07160 -0.04681 0.00000 0.00000
|
||
|
89 14F+2 -0.08949 0.00000 0.00000 0.06149 -0.12851
|
||
|
90 14F-2 0.00716 0.00000 0.00000 0.02096 -0.01570
|
||
|
91 14F+3 0.00000 0.00533 -0.03289 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.12126 -0.05918 0.00000 0.00000
|
||
|
93 3 H 1S 0.00000 -0.07768 0.03443 0.00000 0.00000
|
||
|
94 2S 0.00000 -0.53000 0.34078 0.00000 0.00000
|
||
|
95 3S 0.00000 -1.80225 -0.60241 0.00000 0.00000
|
||
|
96 4S 0.00000 -0.15284 0.70032 0.00000 0.00000
|
||
|
97 5PX 0.00000 -0.01212 0.02202 0.00000 0.00000
|
||
|
98 5PY 0.00000 0.02181 0.00563 0.00000 0.00000
|
||
|
99 5PZ 0.01087 0.00000 0.00000 -0.04220 0.02353
|
||
|
100 6PX 0.00000 0.35656 -0.37545 0.00000 0.00000
|
||
|
101 6PY 0.00000 -0.34124 -0.17836 0.00000 0.00000
|
||
|
102 6PZ -0.22160 0.00000 0.00000 0.69928 -0.49389
|
||
|
103 7PX 0.00000 1.59260 -1.75750 0.00000 0.00000
|
||
|
104 7PY 0.00000 -1.02305 0.08287 0.00000 0.00000
|
||
|
105 7PZ 0.12919 0.00000 0.00000 2.03527 -1.12206
|
||
|
106 8D 0 0.00000 0.02050 0.00495 0.00000 0.00000
|
||
|
107 8D+1 -0.03377 0.00000 0.00000 -0.01934 -0.00111
|
||
|
108 8D-1 -0.05163 0.00000 0.00000 0.00421 0.00826
|
||
|
109 8D+2 0.00000 0.01402 -0.00833 0.00000 0.00000
|
||
|
110 8D-2 0.00000 -0.01102 0.00006 0.00000 0.00000
|
||
|
111 9D 0 0.00000 -1.21676 0.42013 0.00000 0.00000
|
||
|
112 9D+1 0.33659 0.00000 0.00000 0.96293 -0.47727
|
||
|
113 9D-1 1.27331 0.00000 0.00000 -0.55581 0.41449
|
||
|
114 9D+2 0.00000 0.25559 -0.71640 0.00000 0.00000
|
||
|
115 9D-2 0.00000 -0.95171 0.58718 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.09413 1.18878 1.20646 1.25428 1.28848
|
||
|
1 1 C 1S 0.00895 0.00000 0.00187 0.00654 0.01559
|
||
|
2 2S -0.12307 0.00000 -0.18456 -0.68816 -0.25922
|
||
|
3 3S -0.06278 0.00000 -0.23478 -0.62953 -0.22882
|
||
|
4 4S -3.25509 0.00000 1.17936 7.52474 11.09988
|
||
|
5 5S -1.46039 0.00000 1.17183 0.75396 2.98293
|
||
|
6 6PX 0.07425 0.00000 -0.00739 -0.04275 -0.10239
|
||
|
7 6PY 0.07680 0.00000 0.10256 0.08640 0.04347
|
||
|
8 6PZ 0.00000 -0.11486 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.12853 0.00000 -0.00902 -1.94944 -0.94239
|
||
|
10 7PY 0.65478 0.00000 1.22994 1.23225 -0.69873
|
||
|
11 7PZ 0.00000 -1.43692 0.00000 0.00000 0.00000
|
||
|
12 8PX 1.21968 0.00000 3.41910 -2.71203 -5.35626
|
||
|
13 8PY -3.68526 0.00000 -1.45835 -0.96582 -0.74843
|
||
|
14 8PZ 0.00000 -2.44700 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.06416 0.00000 0.28461 0.07790 -0.46662
|
||
|
16 9PY -0.58356 0.00000 -0.00800 -0.06769 -0.00755
|
||
|
17 9PZ 0.00000 -0.01444 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00674 0.00000 0.02651 -0.03228 -0.01411
|
||
|
19 10D+1 0.00000 -0.00573 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.02088 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00437 0.00000 0.04432 0.01663 -0.00262
|
||
|
22 10D-2 -0.02460 0.00000 0.01855 -0.01658 -0.00675
|
||
|
23 11D 0 0.51029 0.00000 -0.80777 -0.47902 -0.80094
|
||
|
24 11D+1 0.00000 -0.12016 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.05050 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.18881 0.00000 -0.24902 -0.60393 -0.55753
|
||
|
27 11D-2 -0.27099 0.00000 -1.40885 -0.74928 0.45793
|
||
|
28 12D 0 -0.19974 0.00000 -0.82418 -0.49902 -0.78498
|
||
|
29 12D+1 0.00000 -0.07773 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.40254 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.11823 0.00000 -1.92732 -1.18654 -0.29851
|
||
|
32 12D-2 1.63430 0.00000 -1.80311 -0.21725 0.23146
|
||
|
33 13F 0 0.00000 0.12077 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.07249 0.00000 -0.04781 0.08537 0.05695
|
||
|
35 13F-1 -0.03652 0.00000 -0.03140 0.06228 -0.06950
|
||
|
36 13F+2 0.00000 0.03372 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.03502 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.00736 0.00000 -0.02706 0.05958 0.00347
|
||
|
39 13F-3 0.00116 0.00000 -0.00721 0.09659 0.03101
|
||
|
40 14F 0 0.00000 -0.45732 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.60573 0.00000 0.56511 -0.08534 -0.19847
|
||
|
42 14F-1 0.45088 0.00000 0.23514 -0.66796 1.18805
|
||
|
43 14F+2 0.00000 0.45321 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.55304 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.02664 0.00000 -0.53543 0.21316 1.07593
|
||
|
46 14F-3 0.02637 0.00000 0.95672 1.36696 0.72644
|
||
|
47 2 O 1S -0.02983 0.00000 -0.04953 -0.07131 -0.04729
|
||
|
48 2S 0.06753 0.00000 0.01902 0.18241 0.10029
|
||
|
49 3S 0.01200 0.00000 -0.01035 0.05022 0.03383
|
||
|
50 4S -0.56016 0.00000 -2.41329 -3.28089 -5.12069
|
||
|
51 5S 0.47865 0.00000 -2.10773 0.81621 -2.59413
|
||
|
52 6PX -0.10038 0.00000 0.14669 -0.03485 -0.02854
|
||
|
53 6PY 0.05581 0.00000 0.07097 0.02462 0.08743
|
||
|
54 6PZ 0.00000 -0.07263 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.23097 0.00000 0.36675 -0.14437 -0.03983
|
||
|
56 7PY 0.05246 0.00000 0.00498 -0.48155 -0.17099
|
||
|
57 7PZ 0.00000 -0.26343 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.39047 0.00000 -3.30954 0.91043 3.07667
|
||
|
59 8PY 1.33595 0.00000 0.90227 1.86101 -1.78336
|
||
|
60 8PZ 0.00000 2.72887 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.22569 0.00000 -0.63826 0.04118 0.67111
|
||
|
62 9PY 0.57637 0.00000 -0.00741 0.79118 -0.15407
|
||
|
63 9PZ 0.00000 0.45050 0.00000 0.00000 0.00000
|
||
|
64 10D 0 -0.00301 0.00000 0.00952 0.01359 -0.00244
|
||
|
65 10D+1 0.00000 -0.00062 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.01544 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00606 0.00000 0.00534 0.00962 -0.00620
|
||
|
68 10D-2 -0.00502 0.00000 0.01852 -0.00319 -0.01591
|
||
|
69 11D 0 0.02828 0.00000 -0.04592 0.04281 0.01023
|
||
|
70 11D+1 0.00000 -0.01348 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.11522 0.00000 0.00000 0.00000
|
||
|
72 11D+2 -0.05049 0.00000 -0.03383 0.05938 0.09670
|
||
|
73 11D-2 0.06690 0.00000 -0.19474 0.03124 0.10023
|
||
|
74 12D 0 -0.51217 0.00000 -0.21330 -1.63063 0.72881
|
||
|
75 12D+1 0.00000 0.54406 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 1.64659 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.60248 0.00000 -0.58584 -0.78763 -0.00631
|
||
|
78 12D-2 -0.55296 0.00000 -1.06631 0.55801 1.36698
|
||
|
79 13F 0 0.00000 0.00870 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.00125 0.00000 0.00149 0.00137 0.00404
|
||
|
81 13F-1 -0.00043 0.00000 -0.00339 0.03175 -0.01648
|
||
|
82 13F+2 0.00000 0.01170 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 -0.01274 0.00000 0.00000 0.00000
|
||
|
84 13F+3 -0.00754 0.00000 -0.00768 0.00029 0.01316
|
||
|
85 13F-3 0.00337 0.00000 -0.00457 0.00265 -0.00165
|
||
|
86 14F 0 0.00000 -0.15440 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.01427 0.00000 0.02297 -0.03599 -0.04139
|
||
|
88 14F-1 -0.02035 0.00000 -0.05368 -0.20449 0.08536
|
||
|
89 14F+2 0.00000 -0.18749 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.06831 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.05647 0.00000 0.14362 -0.08599 -0.12808
|
||
|
92 14F-3 -0.06537 0.00000 -0.04801 -0.01091 0.03508
|
||
|
93 3 H 1S 0.04549 0.00000 0.03275 0.07093 0.00064
|
||
|
94 2S 0.48581 0.00000 -2.56893 -4.06255 -1.85059
|
||
|
95 3S 3.90320 0.00000 2.29720 -4.64832 -6.41580
|
||
|
96 4S 0.40369 0.00000 -0.11645 -0.16625 -0.61577
|
||
|
97 5PX 0.00367 0.00000 -0.00469 -0.01395 -0.00057
|
||
|
98 5PY -0.02922 0.00000 0.00958 0.01246 0.02662
|
||
|
99 5PZ 0.00000 -0.01809 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.01500 0.00000 -0.65907 -1.57947 -0.67051
|
||
|
101 6PY 0.35822 0.00000 0.46013 0.80773 -0.24027
|
||
|
102 6PZ 0.00000 0.24065 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.90041 0.00000 -0.38198 -1.37887 -0.93155
|
||
|
104 7PY 1.28943 0.00000 -2.59858 0.67053 0.75135
|
||
|
105 7PZ 0.00000 0.56047 0.00000 0.00000 0.00000
|
||
|
106 8D 0 -0.00736 0.00000 -0.01746 0.05399 0.03733
|
||
|
107 8D+1 0.00000 -0.01961 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.01020 0.00000 0.00000 0.00000
|
||
|
109 8D+2 -0.01862 0.00000 0.01084 -0.06362 -0.02567
|
||
|
110 8D-2 -0.00804 0.00000 0.03380 0.08081 0.02851
|
||
|
111 9D 0 0.52733 0.00000 0.49998 -0.00946 -0.89636
|
||
|
112 9D+1 0.00000 0.78138 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 -0.17570 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.44764 0.00000 -0.89884 -0.14953 -0.23179
|
||
|
115 9D-2 0.57872 0.00000 -0.31492 0.41165 -0.12170
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.30890 1.33963 1.40671 1.40894 1.49133
|
||
|
1 1 C 1S 0.00000 -0.01349 0.02230 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.13424 -0.59995 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.12271 -0.46024 0.00000 0.00000
|
||
|
4 4S 0.00000 -6.56425 -1.40096 0.00000 0.00000
|
||
|
5 5S 0.00000 -1.72278 -0.27301 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.08319 0.05312 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.03483 0.24943 0.00000 0.00000
|
||
|
8 6PZ -0.03910 0.00000 0.00000 0.16319 0.17237
|
||
|
9 7PX 0.00000 0.86718 -0.76621 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.75621 1.47158 0.00000 0.00000
|
||
|
11 7PZ -0.46259 0.00000 0.00000 1.19449 0.31224
|
||
|
12 8PX 0.00000 7.96927 -0.30154 0.00000 0.00000
|
||
|
13 8PY 0.00000 -2.78519 1.61758 0.00000 0.00000
|
||
|
14 8PZ -1.47397 0.00000 0.00000 3.70738 1.59510
|
||
|
15 9PX 0.00000 0.72467 -0.25080 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.27428 0.02886 0.00000 0.00000
|
||
|
17 9PZ 0.01638 0.00000 0.00000 0.30901 -0.08314
|
||
|
18 10D 0 0.00000 -0.01078 -0.06095 0.00000 0.00000
|
||
|
19 10D+1 0.00382 0.00000 0.00000 0.02397 0.01149
|
||
|
20 10D-1 0.00844 0.00000 0.00000 -0.01916 0.00532
|
||
|
21 10D+2 0.00000 0.00527 -0.01876 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.02366 -0.03528 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.33480 -0.29597 0.00000 0.00000
|
||
|
24 11D+1 -0.05548 0.00000 0.00000 -1.02378 -0.02610
|
||
|
25 11D-1 1.26929 0.00000 0.00000 -1.75357 -0.20886
|
||
|
26 11D+2 0.00000 0.25936 0.02859 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -2.26327 -0.17627 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.15178 -0.33848 0.00000 0.00000
|
||
|
29 12D+1 0.12897 0.00000 0.00000 -0.86605 0.21489
|
||
|
30 12D-1 0.26038 0.00000 0.00000 -0.63543 -0.03047
|
||
|
31 12D+2 0.00000 -1.87436 -0.24449 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -1.17394 0.17471 0.00000 0.00000
|
||
|
33 13F 0 0.00008 0.00000 0.00000 -0.01076 0.05069
|
||
|
34 13F+1 0.00000 0.06233 0.04053 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.03733 0.00828 0.00000 0.00000
|
||
|
36 13F+2 0.12815 0.00000 0.00000 -0.05872 0.11292
|
||
|
37 13F-2 -0.05648 0.00000 0.00000 -0.06126 0.04158
|
||
|
38 13F+3 0.00000 -0.12384 0.05727 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.02866 0.18984 0.00000 0.00000
|
||
|
40 14F 0 0.62074 0.00000 0.00000 -0.71189 -0.96405
|
||
|
41 14F+1 0.00000 -0.93850 0.01603 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.41376 0.20746 0.00000 0.00000
|
||
|
43 14F+2 -0.72654 0.00000 0.00000 -0.10930 -1.45962
|
||
|
44 14F-2 0.95609 0.00000 0.00000 1.01264 -1.29413
|
||
|
45 14F+3 0.00000 -0.46520 -0.07728 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.08537 -1.28909 0.00000 0.00000
|
||
|
47 2 O 1S 0.00000 -0.01793 -0.02297 0.00000 0.00000
|
||
|
48 2S 0.00000 0.05531 0.07795 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00632 0.04552 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.18453 1.82585 0.00000 0.00000
|
||
|
51 5S 0.00000 -0.44014 2.54443 0.00000 0.00000
|
||
|
52 6PX 0.00000 0.10949 0.00093 0.00000 0.00000
|
||
|
53 6PY 0.00000 -0.00424 0.05421 0.00000 0.00000
|
||
|
54 6PZ -0.03161 0.00000 0.00000 -0.05121 -0.11436
|
||
|
55 7PX 0.00000 0.33126 -0.01006 0.00000 0.00000
|
||
|
56 7PY 0.00000 -0.04620 -0.13672 0.00000 0.00000
|
||
|
57 7PZ -0.13937 0.00000 0.00000 -0.20097 -0.57783
|
||
|
58 8PX 0.00000 -5.72299 0.24736 0.00000 0.00000
|
||
|
59 8PY 0.00000 1.86605 2.11617 0.00000 0.00000
|
||
|
60 8PZ 1.93576 0.00000 0.00000 -2.94907 -1.15271
|
||
|
61 9PX 0.00000 -1.17998 0.22784 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.16709 0.94122 0.00000 0.00000
|
||
|
63 9PZ 0.30479 0.00000 0.00000 -0.86335 -0.16142
|
||
|
64 10D 0 0.00000 -0.00166 0.00234 0.00000 0.00000
|
||
|
65 10D+1 -0.00780 0.00000 0.00000 -0.00670 0.00996
|
||
|
66 10D-1 -0.01476 0.00000 0.00000 0.03133 0.01832
|
||
|
67 10D+2 0.00000 0.00859 0.01828 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.03165 -0.00400 0.00000 0.00000
|
||
|
69 11D 0 0.00000 -0.00024 0.10194 0.00000 0.00000
|
||
|
70 11D+1 0.00090 0.00000 0.00000 -0.04041 0.04405
|
||
|
71 11D-1 0.08966 0.00000 0.00000 -0.09963 -0.03291
|
||
|
72 11D+2 0.00000 -0.04866 0.23656 0.00000 0.00000
|
||
|
73 11D-2 0.00000 -0.20916 0.03780 0.00000 0.00000
|
||
|
74 12D 0 0.00000 -0.49487 -0.16842 0.00000 0.00000
|
||
|
75 12D+1 0.52462 0.00000 0.00000 1.00600 -0.74226
|
||
|
76 12D-1 1.21506 0.00000 0.00000 -1.50902 -0.17723
|
||
|
77 12D+2 0.00000 -0.59230 -1.57702 0.00000 0.00000
|
||
|
78 12D-2 0.00000 -2.71761 0.18470 0.00000 0.00000
|
||
|
79 13F 0 0.00607 0.00000 0.00000 -0.01727 -0.00938
|
||
|
80 13F+1 0.00000 -0.00402 0.00100 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.00310 0.00687 0.00000 0.00000
|
||
|
82 13F+2 0.00978 0.00000 0.00000 -0.01525 -0.01445
|
||
|
83 13F-2 -0.01787 0.00000 0.00000 -0.02229 0.02014
|
||
|
84 13F+3 0.00000 -0.02297 -0.00308 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00607 0.04072 0.00000 0.00000
|
||
|
86 14F 0 -0.11442 0.00000 0.00000 0.17043 -0.01244
|
||
|
87 14F+1 0.00000 0.06292 -0.02823 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00053 0.02625 0.00000 0.00000
|
||
|
89 14F+2 -0.17793 0.00000 0.00000 0.17879 0.00090
|
||
|
90 14F-2 0.10766 0.00000 0.00000 0.12961 -0.12779
|
||
|
91 14F+3 0.00000 0.33484 -0.05294 0.00000 0.00000
|
||
|
92 14F-3 0.00000 -0.06258 -0.13191 0.00000 0.00000
|
||
|
93 3 H 1S 0.00000 0.01333 -0.04960 0.00000 0.00000
|
||
|
94 2S 0.00000 0.30996 -0.52624 0.00000 0.00000
|
||
|
95 3S 0.00000 7.86035 -2.09083 0.00000 0.00000
|
||
|
96 4S 0.00000 0.59602 0.00547 0.00000 0.00000
|
||
|
97 5PX 0.00000 -0.01391 0.01976 0.00000 0.00000
|
||
|
98 5PY 0.00000 0.00262 0.02456 0.00000 0.00000
|
||
|
99 5PZ -0.02270 0.00000 0.00000 0.02866 0.05015
|
||
|
100 6PX 0.00000 -0.20452 -1.48581 0.00000 0.00000
|
||
|
101 6PY 0.00000 0.55041 0.28840 0.00000 0.00000
|
||
|
102 6PZ 0.46336 0.00000 0.00000 -0.43784 -1.08639
|
||
|
103 7PX 0.00000 0.67995 -0.55096 0.00000 0.00000
|
||
|
104 7PY 0.00000 -2.10245 -0.33277 0.00000 0.00000
|
||
|
105 7PZ -0.04737 0.00000 0.00000 -1.41831 -0.27632
|
||
|
106 8D 0 0.00000 0.00696 0.06604 0.00000 0.00000
|
||
|
107 8D+1 0.03125 0.00000 0.00000 0.00229 -0.01370
|
||
|
108 8D-1 -0.00355 0.00000 0.00000 -0.01966 0.01311
|
||
|
109 8D+2 0.00000 -0.01500 -0.02750 0.00000 0.00000
|
||
|
110 8D-2 0.00000 0.03427 0.11746 0.00000 0.00000
|
||
|
111 9D 0 0.00000 -0.30124 0.28467 0.00000 0.00000
|
||
|
112 9D+1 -0.91987 0.00000 0.00000 -0.21604 -0.70199
|
||
|
113 9D-1 -0.04406 0.00000 0.00000 1.04385 -0.73473
|
||
|
114 9D+2 0.00000 0.41769 -0.45786 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.35014 -0.64335 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.50889 1.56819 1.66460 1.84325 1.93031
|
||
|
1 1 C 1S -0.02070 -0.04244 -0.02245 0.00000 -0.02009
|
||
|
2 2S -0.25396 -0.00973 -0.18989 0.00000 0.21743
|
||
|
3 3S -0.45731 -0.16675 -0.38372 0.00000 0.05685
|
||
|
4 4S 13.54196 -3.10800 13.86884 0.00000 7.94916
|
||
|
5 5S 2.41463 0.62438 2.18191 0.00000 1.22445
|
||
|
6 6PX -0.17876 0.05136 -0.01117 0.00000 0.08433
|
||
|
7 6PY -0.08945 -0.23658 -0.01317 0.00000 0.01827
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.21890 0.00000
|
||
|
9 7PX -1.77935 0.12992 0.25138 0.00000 1.23227
|
||
|
10 7PY 0.29537 -0.91590 -0.91104 0.00000 -1.77756
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.17600 0.00000
|
||
|
12 8PX -7.43810 6.14086 -3.09635 0.00000 -2.01403
|
||
|
13 8PY 2.26781 -10.42084 1.61849 0.00000 1.25651
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.91401 0.00000
|
||
|
15 9PX -0.44912 0.10238 0.00624 0.00000 -0.11100
|
||
|
16 9PY 0.10101 -0.41302 0.22583 0.00000 0.01829
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.02516 0.00000
|
||
|
18 10D 0 -0.00334 0.00475 -0.03837 0.00000 -0.01120
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.03259 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.03231 0.00000
|
||
|
21 10D+2 -0.01600 0.01085 -0.01069 0.00000 -0.00321
|
||
|
22 10D-2 -0.02424 0.00829 -0.04915 0.00000 0.03917
|
||
|
23 11D 0 -1.94836 -0.57187 -1.61344 0.00000 -0.26503
|
||
|
24 11D+1 0.00000 0.00000 0.00000 1.85346 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -2.59819 0.00000
|
||
|
26 11D+2 0.88241 -1.54178 -0.68983 0.00000 -3.44207
|
||
|
27 11D-2 -1.45714 0.92462 -3.26539 0.00000 0.87182
|
||
|
28 12D 0 -0.94683 -0.25437 -0.85393 0.00000 -0.07886
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.71375 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -1.07292 0.00000
|
||
|
31 12D+2 0.75071 -1.86694 0.26517 0.00000 -0.74479
|
||
|
32 12D-2 -0.43428 1.01038 -1.85586 0.00000 0.50011
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.01866 0.00000
|
||
|
34 13F+1 0.01294 0.01140 0.03613 0.00000 -0.04761
|
||
|
35 13F-1 0.02068 0.05537 0.02536 0.00000 0.11106
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.02567 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00651 0.00000
|
||
|
38 13F+3 -0.05658 0.07988 -0.00102 0.00000 -0.04217
|
||
|
39 13F-3 0.15362 0.09630 0.16609 0.00000 0.09070
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.30145 0.00000
|
||
|
41 14F+1 1.04457 -0.33212 0.23235 0.00000 0.25460
|
||
|
42 14F-1 -0.49564 0.98184 -0.18966 0.00000 -0.74840
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.92270 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.94839 0.00000
|
||
|
45 14F+3 0.73001 -1.14748 -0.64896 0.00000 2.71465
|
||
|
46 14F-3 0.25321 -0.35136 0.78146 0.00000 -0.49875
|
||
|
47 2 O 1S 0.00687 -0.01129 -0.01876 0.00000 -0.01610
|
||
|
48 2S 0.00994 0.26261 0.14559 0.00000 0.38996
|
||
|
49 3S 0.01213 0.07581 0.06434 0.00000 0.15672
|
||
|
50 4S -1.73988 -7.50871 -5.35970 0.00000 -5.62270
|
||
|
51 5S 0.65552 -5.64927 -2.34521 0.00000 -2.33744
|
||
|
52 6PX 0.04973 0.01358 -0.11760 0.00000 0.05406
|
||
|
53 6PY -0.07231 -0.13478 0.00379 0.00000 0.00073
|
||
|
54 6PZ 0.00000 0.00000 0.00000 -0.05826 0.00000
|
||
|
55 7PX 0.19539 -0.04245 -0.55346 0.00000 0.50262
|
||
|
56 7PY -0.40797 -0.99213 -0.50333 0.00000 -0.64528
|
||
|
57 7PZ 0.00000 0.00000 0.00000 -0.31356 0.00000
|
||
|
58 8PX 0.59404 -1.13578 -1.94743 0.00000 2.96186
|
||
|
59 8PY -0.03534 0.20277 -2.61319 0.00000 -3.45842
|
||
|
60 8PZ 0.00000 0.00000 0.00000 -2.40165 0.00000
|
||
|
61 9PX 0.15509 0.18676 -0.65614 0.00000 0.42021
|
||
|
62 9PY 0.47792 -0.83752 -0.51838 0.00000 -0.45260
|
||
|
63 9PZ 0.00000 0.00000 0.00000 -0.50867 0.00000
|
||
|
64 10D 0 0.00195 -0.00938 0.00431 0.00000 0.00574
|
||
|
65 10D+1 0.00000 0.00000 0.00000 -0.00338 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.03135 0.00000
|
||
|
67 10D+2 0.00565 0.00114 -0.00536 0.00000 -0.00688
|
||
|
68 10D-2 -0.00979 -0.00419 0.04162 0.00000 -0.01458
|
||
|
69 11D 0 -0.00386 -0.08973 0.03537 0.00000 0.19996
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.07527 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.03587 0.00000
|
||
|
72 11D+2 0.06665 -0.05821 0.13470 0.00000 -0.09024
|
||
|
73 11D-2 -0.00970 -0.01479 -0.02368 0.00000 0.11480
|
||
|
74 12D 0 -0.10613 -0.15994 0.32856 0.00000 0.05966
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.06327 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 -1.40651 0.00000
|
||
|
77 12D+2 -0.39581 -1.06690 0.32322 0.00000 1.12440
|
||
|
78 12D-2 -0.31006 -0.21461 -1.07808 0.00000 0.91677
|
||
|
79 13F 0 0.00000 0.00000 0.00000 -0.02496 0.00000
|
||
|
80 13F+1 0.00764 0.00093 -0.00635 0.00000 -0.00211
|
||
|
81 13F-1 0.00554 -0.00336 0.00951 0.00000 0.02431
|
||
|
82 13F+2 0.00000 0.00000 0.00000 -0.00477 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 -0.00607 0.00000
|
||
|
84 13F+3 0.00784 0.00060 -0.02562 0.00000 -0.00197
|
||
|
85 13F-3 0.01843 0.02048 0.00564 0.00000 0.00566
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.26111 0.00000
|
||
|
87 14F+1 -0.03297 -0.03209 0.06718 0.00000 0.02212
|
||
|
88 14F-1 -0.01434 -0.00065 -0.04217 0.00000 -0.13492
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.11183 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.08622 0.00000
|
||
|
91 14F+3 0.01541 -0.09327 0.24298 0.00000 0.02207
|
||
|
92 14F-3 -0.05524 -0.17371 0.08357 0.00000 -0.01151
|
||
|
93 3 H 1S 0.04697 -0.04805 0.16879 0.00000 -0.07669
|
||
|
94 2S -6.63445 3.48990 -5.76911 0.00000 1.64470
|
||
|
95 3S -11.35259 11.01758 -6.44379 0.00000 -3.37919
|
||
|
96 4S -0.61725 0.09076 -0.36898 0.00000 -0.19706
|
||
|
97 5PX -0.04295 -0.03209 -0.06174 0.00000 0.05360
|
||
|
98 5PY -0.00904 -0.04251 0.06673 0.00000 0.10359
|
||
|
99 5PZ 0.00000 0.00000 0.00000 -0.11819 0.00000
|
||
|
100 6PX -1.33286 0.81925 -0.60429 0.00000 -1.11943
|
||
|
101 6PY 1.62623 0.84648 -0.20209 0.00000 -4.18341
|
||
|
102 6PZ 0.00000 0.00000 0.00000 3.23456 0.00000
|
||
|
103 7PX -1.06148 1.78831 -0.67271 0.00000 -1.73515
|
||
|
104 7PY 2.48970 -1.44340 -0.22269 0.00000 -0.69500
|
||
|
105 7PZ 0.00000 0.00000 0.00000 2.01503 0.00000
|
||
|
106 8D 0 0.04512 -0.00552 0.03320 0.00000 -0.04827
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.03052 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 -0.02450 0.00000
|
||
|
109 8D+2 -0.05393 -0.00626 -0.02253 0.00000 -0.05550
|
||
|
110 8D-2 0.09880 0.01253 0.06268 0.00000 -0.06832
|
||
|
111 9D 0 0.44512 0.40255 -0.64368 0.00000 0.11624
|
||
|
112 9D+1 0.00000 0.00000 0.00000 1.37503 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 -1.04550 0.00000
|
||
|
114 9D+2 1.25105 0.07964 -0.33262 0.00000 -1.24357
|
||
|
115 9D-2 -0.28980 0.02857 -1.12533 0.00000 -1.14012
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.99040 2.19827 2.21731 2.28067 2.28338
|
||
|
1 1 C 1S -0.08983 0.01036 0.00000 0.00000 -0.00775
|
||
|
2 2S 1.08761 -0.11927 0.00000 0.00000 0.06285
|
||
|
3 3S 0.56398 -0.06026 0.00000 0.00000 0.07779
|
||
|
4 4S 11.06612 -1.51376 0.00000 0.00000 -1.68084
|
||
|
5 5S 2.12061 -0.03377 0.00000 0.00000 -1.00189
|
||
|
6 6PX -0.21843 0.09863 0.00000 0.00000 -0.02133
|
||
|
7 6PY 0.08459 0.02565 0.00000 0.00000 -0.05200
|
||
|
8 6PZ 0.00000 0.00000 0.18174 -0.08261 0.00000
|
||
|
9 7PX -2.12897 0.52838 0.00000 0.00000 -0.63166
|
||
|
10 7PY 3.22477 -0.84327 0.00000 0.00000 0.90696
|
||
|
11 7PZ 0.00000 0.00000 -0.20145 0.07975 0.00000
|
||
|
12 8PX -1.15657 0.44164 0.00000 0.00000 1.77198
|
||
|
13 8PY 2.07896 -0.40357 0.00000 0.00000 -1.77397
|
||
|
14 8PZ 0.00000 0.00000 0.07252 -0.70688 0.00000
|
||
|
15 9PX -0.08799 -0.08659 0.00000 0.00000 0.26432
|
||
|
16 9PY 0.17616 -0.01157 0.00000 0.00000 -0.24398
|
||
|
17 9PZ 0.00000 0.00000 -0.09318 -0.01636 0.00000
|
||
|
18 10D 0 0.09571 -0.00519 0.00000 0.00000 0.06135
|
||
|
19 10D+1 0.00000 0.00000 -0.01132 0.01814 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.05437 -0.01846 0.00000
|
||
|
21 10D+2 0.07878 -0.03443 0.00000 0.00000 0.01101
|
||
|
22 10D-2 0.00028 0.02569 0.00000 0.00000 0.00381
|
||
|
23 11D 0 -1.08863 0.34190 0.00000 0.00000 -0.25356
|
||
|
24 11D+1 0.00000 0.00000 -0.30702 0.09690 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.19992 -0.02461 0.00000
|
||
|
26 11D+2 0.39461 -0.23837 0.00000 0.00000 0.15633
|
||
|
27 11D-2 -2.99945 0.48599 0.00000 0.00000 -0.47576
|
||
|
28 12D 0 -0.15030 0.07687 0.00000 0.00000 0.40472
|
||
|
29 12D+1 0.00000 0.00000 -0.00771 0.60392 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.11984 -0.37672 0.00000
|
||
|
31 12D+2 -0.56753 -0.00562 0.00000 0.00000 -0.65575
|
||
|
32 12D-2 -0.89489 0.19504 0.00000 0.00000 0.35947
|
||
|
33 13F 0 0.00000 0.00000 0.01540 0.00166 0.00000
|
||
|
34 13F+1 0.00063 -0.01423 0.00000 0.00000 0.00623
|
||
|
35 13F-1 -0.07459 0.07271 0.00000 0.00000 -0.18110
|
||
|
36 13F+2 0.00000 0.00000 -0.01368 -0.00199 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.04371 -0.12708 0.00000
|
||
|
38 13F+3 -0.03302 -0.01888 0.00000 0.00000 0.04875
|
||
|
39 13F-3 -0.08370 -0.01568 0.00000 0.00000 0.00971
|
||
|
40 14F 0 0.00000 0.00000 -0.43659 0.34001 0.00000
|
||
|
41 14F+1 -0.02163 -0.49396 0.00000 0.00000 -0.32633
|
||
|
42 14F-1 -0.05126 -0.05073 0.00000 0.00000 0.56323
|
||
|
43 14F+2 0.00000 0.00000 0.43918 -0.01519 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.16311 0.36442 0.00000
|
||
|
45 14F+3 -0.31768 0.37718 0.00000 0.00000 -0.59068
|
||
|
46 14F-3 0.59525 -0.17253 0.00000 0.00000 0.21436
|
||
|
47 2 O 1S 0.00527 -0.00296 0.00000 0.00000 0.00512
|
||
|
48 2S -0.15164 0.16882 0.00000 0.00000 -0.41586
|
||
|
49 3S -0.10377 0.07222 0.00000 0.00000 -0.16702
|
||
|
50 4S 0.78922 -0.68033 0.00000 0.00000 0.52308
|
||
|
51 5S -0.44678 -0.45916 0.00000 0.00000 0.50607
|
||
|
52 6PX -0.01490 0.01160 0.00000 0.00000 -0.02150
|
||
|
53 6PY -0.02992 0.02146 0.00000 0.00000 -0.06487
|
||
|
54 6PZ 0.00000 0.00000 0.01094 0.01796 0.00000
|
||
|
55 7PX -0.19171 0.06435 0.00000 0.00000 -0.09758
|
||
|
56 7PY 0.38045 -0.06956 0.00000 0.00000 -0.00617
|
||
|
57 7PZ 0.00000 0.00000 0.03164 0.04577 0.00000
|
||
|
58 8PX -2.29227 0.39943 0.00000 0.00000 -0.97842
|
||
|
59 8PY 1.12112 -0.69009 0.00000 0.00000 1.53491
|
||
|
60 8PZ 0.00000 0.00000 0.28035 0.06208 0.00000
|
||
|
61 9PX -0.54021 0.14459 0.00000 0.00000 -0.10167
|
||
|
62 9PY -0.06418 -0.12303 0.00000 0.00000 0.31890
|
||
|
63 9PZ 0.00000 0.00000 0.14668 -0.14065 0.00000
|
||
|
64 10D 0 0.00208 -0.00062 0.00000 0.00000 0.00059
|
||
|
65 10D+1 0.00000 0.00000 0.00143 0.00335 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.00669 0.00075 0.00000
|
||
|
67 10D+2 0.00708 -0.00122 0.00000 0.00000 -0.00313
|
||
|
68 10D-2 0.02050 -0.00284 0.00000 0.00000 0.00186
|
||
|
69 11D 0 -0.33633 -0.18242 0.00000 0.00000 0.97359
|
||
|
70 11D+1 0.00000 0.00000 0.43469 1.16347 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.23284 0.11688 0.00000
|
||
|
72 11D+2 -0.38027 0.20240 0.00000 0.00000 -0.58848
|
||
|
73 11D-2 -0.01257 -0.05325 0.00000 0.00000 -0.09930
|
||
|
74 12D 0 -0.17129 0.22924 0.00000 0.00000 -0.91932
|
||
|
75 12D+1 0.00000 0.00000 -0.32156 -0.76102 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.36429 -0.05443 0.00000
|
||
|
77 12D+2 -0.21181 0.13712 0.00000 0.00000 -0.14290
|
||
|
78 12D-2 -1.21060 0.21713 0.00000 0.00000 -0.34656
|
||
|
79 13F 0 0.00000 0.00000 -0.08603 0.03331 0.00000
|
||
|
80 13F+1 -0.01340 -0.12229 0.00000 0.00000 -0.03016
|
||
|
81 13F-1 -0.01382 0.00227 0.00000 0.00000 0.00905
|
||
|
82 13F+2 0.00000 0.00000 0.08135 -0.03153 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.01574 0.04433 0.00000
|
||
|
84 13F+3 -0.01539 0.03337 0.00000 0.00000 0.01187
|
||
|
85 13F-3 -0.00925 0.01238 0.00000 0.00000 -0.04949
|
||
|
86 14F 0 0.00000 0.00000 0.75988 -0.30385 0.00000
|
||
|
87 14F+1 0.12314 1.07298 0.00000 0.00000 0.26129
|
||
|
88 14F-1 -0.10712 0.03208 0.00000 0.00000 -0.09267
|
||
|
89 14F+2 0.00000 0.00000 -0.71649 0.27995 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.11780 -0.32268 0.00000
|
||
|
91 14F+3 0.22356 -0.28494 0.00000 0.00000 -0.12669
|
||
|
92 14F-3 -0.21777 -0.03001 0.00000 0.00000 0.30125
|
||
|
93 3 H 1S -0.28667 -0.12937 0.00000 0.00000 -0.01249
|
||
|
94 2S -5.89862 1.78614 0.00000 0.00000 -0.32896
|
||
|
95 3S -9.53433 1.47389 0.00000 0.00000 1.89602
|
||
|
96 4S -0.62495 0.04039 0.00000 0.00000 0.27283
|
||
|
97 5PX 0.13130 0.00288 0.00000 0.00000 -0.00394
|
||
|
98 5PY -0.06375 0.01525 0.00000 0.00000 0.01276
|
||
|
99 5PZ 0.00000 0.00000 0.03566 -0.01144 0.00000
|
||
|
100 6PX -3.81095 0.52408 0.00000 0.00000 -0.39497
|
||
|
101 6PY 2.17383 -0.72577 0.00000 0.00000 1.04344
|
||
|
102 6PZ 0.00000 0.00000 -0.62815 0.38128 0.00000
|
||
|
103 7PX -3.24752 0.50852 0.00000 0.00000 -0.16703
|
||
|
104 7PY 1.27701 -0.34947 0.00000 0.00000 0.32617
|
||
|
105 7PZ 0.00000 0.00000 -0.07284 0.74621 0.00000
|
||
|
106 8D 0 0.02673 -0.00516 0.00000 0.00000 0.02156
|
||
|
107 8D+1 0.00000 0.00000 0.00569 -0.00959 0.00000
|
||
|
108 8D-1 0.00000 0.00000 -0.01367 -0.00367 0.00000
|
||
|
109 8D+2 -0.01263 0.00141 0.00000 0.00000 -0.02861
|
||
|
110 8D-2 0.02713 -0.02105 0.00000 0.00000 0.02228
|
||
|
111 9D 0 0.64384 -0.32560 0.00000 0.00000 0.08707
|
||
|
112 9D+1 0.00000 0.00000 0.05449 0.11184 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.19687 0.15641 0.00000
|
||
|
114 9D+2 -0.76374 0.13092 0.00000 0.00000 0.12804
|
||
|
115 9D-2 1.10429 -0.21555 0.00000 0.00000 0.44123
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.42353 2.42467 2.47179 2.54247 2.64673
|
||
|
1 1 C 1S 0.00000 -0.03506 0.04379 -0.02325 0.00000
|
||
|
2 2S 0.00000 0.44624 0.03999 0.03599 0.00000
|
||
|
3 3S 0.00000 0.24119 0.68198 -0.05644 0.00000
|
||
|
4 4S 0.00000 6.75629 -1.94284 4.23692 0.00000
|
||
|
5 5S 0.00000 1.39443 -0.69333 0.88489 0.00000
|
||
|
6 6PX 0.00000 0.20439 0.08063 -0.01150 0.00000
|
||
|
7 6PY 0.00000 0.17486 0.14762 -0.22813 0.00000
|
||
|
8 6PZ -0.26300 0.00000 0.00000 0.00000 -0.69278
|
||
|
9 7PX 0.00000 -2.18558 0.26445 -1.60114 0.00000
|
||
|
10 7PY 0.00000 1.01649 0.57670 1.23682 0.00000
|
||
|
11 7PZ 1.30687 0.00000 0.00000 0.00000 -0.48979
|
||
|
12 8PX 0.00000 -2.40067 -1.17945 -1.30854 0.00000
|
||
|
13 8PY 0.00000 2.71261 4.05874 0.34576 0.00000
|
||
|
14 8PZ 0.89585 0.00000 0.00000 0.00000 -0.42916
|
||
|
15 9PX 0.00000 -0.26586 -0.02591 -0.08134 0.00000
|
||
|
16 9PY 0.00000 0.29597 0.37328 0.14892 0.00000
|
||
|
17 9PZ 0.23776 0.00000 0.00000 0.00000 0.17533
|
||
|
18 10D 0 0.00000 -0.06208 -0.04412 0.06592 0.00000
|
||
|
19 10D+1 -0.02530 0.00000 0.00000 0.00000 -0.00260
|
||
|
20 10D-1 -0.12177 0.00000 0.00000 0.00000 -0.16346
|
||
|
21 10D+2 0.00000 -0.00147 -0.07008 0.07541 0.00000
|
||
|
22 10D-2 0.00000 0.07592 -0.00001 -0.02042 0.00000
|
||
|
23 11D 0 0.00000 -0.06793 0.55065 -1.39804 0.00000
|
||
|
24 11D+1 -0.55010 0.00000 0.00000 0.00000 -1.20224
|
||
|
25 11D-1 0.88680 0.00000 0.00000 0.00000 2.31241
|
||
|
26 11D+2 0.00000 1.28981 1.20490 -1.10521 0.00000
|
||
|
27 11D-2 0.00000 -1.50689 0.15167 -0.82944 0.00000
|
||
|
28 12D 0 0.00000 -0.17550 0.20178 -0.42835 0.00000
|
||
|
29 12D+1 -0.29099 0.00000 0.00000 0.00000 -0.22338
|
||
|
30 12D-1 0.21432 0.00000 0.00000 0.00000 0.32844
|
||
|
31 12D+2 0.00000 0.41297 0.75629 -0.35462 0.00000
|
||
|
32 12D-2 0.00000 -0.91114 -0.32266 -0.54973 0.00000
|
||
|
33 13F 0 -0.07024 0.00000 0.00000 0.00000 0.25313
|
||
|
34 13F+1 0.00000 0.09515 -0.01852 0.12279 0.00000
|
||
|
35 13F-1 0.00000 -0.00536 -0.11706 -0.16043 0.00000
|
||
|
36 13F+2 -0.12688 0.00000 0.00000 0.00000 0.17477
|
||
|
37 13F-2 0.01198 0.00000 0.00000 0.00000 0.05064
|
||
|
38 13F+3 0.00000 0.15240 -0.02674 0.10265 0.00000
|
||
|
39 13F-3 0.00000 0.19310 -0.18472 -0.06559 0.00000
|
||
|
40 14F 0 0.00617 0.00000 0.00000 0.00000 -0.28850
|
||
|
41 14F+1 0.00000 -0.01611 0.01238 -0.15004 0.00000
|
||
|
42 14F-1 0.00000 -0.40699 0.10181 0.83283 0.00000
|
||
|
43 14F+2 0.74341 0.00000 0.00000 0.00000 0.34747
|
||
|
44 14F-2 -0.49098 0.00000 0.00000 0.00000 -0.19289
|
||
|
45 14F+3 0.00000 -1.01192 0.07739 0.06460 0.00000
|
||
|
46 14F-3 0.00000 0.06748 0.09534 0.74828 0.00000
|
||
|
47 2 O 1S 0.00000 -0.00533 0.01753 0.00935 0.00000
|
||
|
48 2S 0.00000 0.49737 0.17764 -1.04411 0.00000
|
||
|
49 3S 0.00000 0.18161 0.02493 -0.43003 0.00000
|
||
|
50 4S 0.00000 0.79552 3.86409 -0.66588 0.00000
|
||
|
51 5S 0.00000 -0.17308 2.50139 -0.19858 0.00000
|
||
|
52 6PX 0.00000 -0.08062 0.00453 -0.05726 0.00000
|
||
|
53 6PY 0.00000 0.09849 0.09707 -0.14575 0.00000
|
||
|
54 6PZ 0.08354 0.00000 0.00000 0.00000 0.02877
|
||
|
55 7PX 0.00000 -0.24775 0.00817 -0.07267 0.00000
|
||
|
56 7PY 0.00000 0.29706 0.62961 -0.23583 0.00000
|
||
|
57 7PZ 0.18427 0.00000 0.00000 0.00000 0.16228
|
||
|
58 8PX 0.00000 -0.74025 0.15609 0.49849 0.00000
|
||
|
59 8PY 0.00000 -0.42111 0.01331 1.00794 0.00000
|
||
|
60 8PZ 0.18626 0.00000 0.00000 0.00000 2.40434
|
||
|
61 9PX 0.00000 0.09779 -0.09677 0.15737 0.00000
|
||
|
62 9PY 0.00000 -0.30996 -0.10370 0.06307 0.00000
|
||
|
63 9PZ -0.38617 0.00000 0.00000 0.00000 0.10401
|
||
|
64 10D 0 0.00000 0.00431 -0.01177 -0.00344 0.00000
|
||
|
65 10D+1 0.00099 0.00000 0.00000 0.00000 0.00068
|
||
|
66 10D-1 0.01256 0.00000 0.00000 0.00000 -0.01309
|
||
|
67 10D+2 0.00000 0.00459 -0.01918 -0.00068 0.00000
|
||
|
68 10D-2 0.00000 -0.01115 0.00041 -0.00898 0.00000
|
||
|
69 11D 0 0.00000 -0.18181 -0.54473 -0.06962 0.00000
|
||
|
70 11D+1 -0.05954 0.00000 0.00000 0.00000 0.13403
|
||
|
71 11D-1 0.91145 0.00000 0.00000 0.00000 0.85468
|
||
|
72 11D+2 0.00000 -0.26062 -0.82592 0.25932 0.00000
|
||
|
73 11D-2 0.00000 -0.83401 -0.03780 -0.26340 0.00000
|
||
|
74 12D 0 0.00000 0.07725 0.97249 0.26037 0.00000
|
||
|
75 12D+1 -0.12963 0.00000 0.00000 0.00000 0.15899
|
||
|
76 12D-1 -0.99707 0.00000 0.00000 0.00000 1.25238
|
||
|
77 12D+2 0.00000 0.35632 1.36498 -0.87439 0.00000
|
||
|
78 12D-2 0.00000 0.77030 0.07955 0.84620 0.00000
|
||
|
79 13F 0 -0.07116 0.00000 0.00000 0.00000 0.02885
|
||
|
80 13F+1 0.00000 0.02502 -0.00223 0.00989 0.00000
|
||
|
81 13F-1 0.00000 0.03523 -0.09582 -0.08252 0.00000
|
||
|
82 13F+2 -0.04676 0.00000 0.00000 0.00000 0.05978
|
||
|
83 13F-2 0.00975 0.00000 0.00000 0.00000 -0.04468
|
||
|
84 13F+3 0.00000 0.06544 -0.00869 0.04966 0.00000
|
||
|
85 13F-3 0.00000 0.00420 -0.08941 0.00223 0.00000
|
||
|
86 14F 0 0.76228 0.00000 0.00000 0.00000 -0.62734
|
||
|
87 14F+1 0.00000 -0.26877 0.03081 -0.13533 0.00000
|
||
|
88 14F-1 0.00000 -0.37272 0.85780 0.68974 0.00000
|
||
|
89 14F+2 0.54867 0.00000 0.00000 0.00000 -1.06685
|
||
|
90 14F-2 -0.13574 0.00000 0.00000 0.00000 0.50142
|
||
|
91 14F+3 0.00000 -0.74486 0.11927 -0.65124 0.00000
|
||
|
92 14F-3 0.00000 0.04011 0.75074 -0.26895 0.00000
|
||
|
93 3 H 1S 0.00000 0.22199 0.00058 0.36686 0.00000
|
||
|
94 2S 0.00000 -4.13090 0.22821 -3.49126 0.00000
|
||
|
95 3S 0.00000 -6.05757 -2.55028 -2.29342 0.00000
|
||
|
96 4S 0.00000 -0.44885 -0.02926 -0.24403 0.00000
|
||
|
97 5PX 0.00000 -0.04118 0.03022 -0.01950 0.00000
|
||
|
98 5PY 0.00000 0.02639 0.01879 0.03116 0.00000
|
||
|
99 5PZ 0.01912 0.00000 0.00000 0.00000 -0.06538
|
||
|
100 6PX 0.00000 -1.06368 0.37593 -1.58775 0.00000
|
||
|
101 6PY 0.00000 1.57997 -0.12383 0.03748 0.00000
|
||
|
102 6PZ -1.22219 0.00000 0.00000 0.00000 -1.43392
|
||
|
103 7PX 0.00000 -1.32758 -0.41774 -0.80415 0.00000
|
||
|
104 7PY 0.00000 0.60378 0.29924 -0.48195 0.00000
|
||
|
105 7PZ -0.77458 0.00000 0.00000 0.00000 -0.76389
|
||
|
106 8D 0 0.00000 0.06832 -0.02546 0.04709 0.00000
|
||
|
107 8D+1 -0.00301 0.00000 0.00000 0.00000 -0.02413
|
||
|
108 8D-1 0.02524 0.00000 0.00000 0.00000 -0.00504
|
||
|
109 8D+2 0.00000 0.00377 0.03665 0.02136 0.00000
|
||
|
110 8D-2 0.00000 0.06315 -0.00290 0.05665 0.00000
|
||
|
111 9D 0 0.00000 -0.00285 -0.15169 -0.22072 0.00000
|
||
|
112 9D+1 -0.46699 0.00000 0.00000 0.00000 -0.71108
|
||
|
113 9D-1 0.36240 0.00000 0.00000 0.00000 0.45896
|
||
|
114 9D+2 0.00000 -0.04918 0.10808 -0.86383 0.00000
|
||
|
115 9D-2 0.00000 0.27889 0.04151 0.05818 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.68149 2.68814 2.75830 2.84053 3.00353
|
||
|
1 1 C 1S 0.00000 -0.05175 -0.02437 0.04391 -0.01095
|
||
|
2 2S 0.00000 1.04283 0.43022 0.26437 1.20515
|
||
|
3 3S 0.00000 0.74102 0.46807 0.39558 1.09353
|
||
|
4 4S 0.00000 13.09036 8.45412 -2.43567 3.26600
|
||
|
5 5S 0.00000 3.42450 1.68622 1.01594 0.70360
|
||
|
6 6PX 0.00000 0.44391 0.33106 -0.03246 -0.19638
|
||
|
7 6PY 0.00000 0.49632 0.11457 0.27757 0.37123
|
||
|
8 6PZ 0.25284 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.66619 0.18519 0.23939 -0.67850
|
||
|
10 7PY 0.00000 -4.16049 -2.24457 -3.72765 -2.91641
|
||
|
11 7PZ 0.24710 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -1.34371 -2.25453 -0.25913 -2.10141
|
||
|
13 8PY 0.00000 -2.47990 0.26756 -3.15664 -1.36876
|
||
|
14 8PZ 0.36435 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.32725 -0.08848 -0.42868 -0.11801
|
||
|
16 9PY 0.00000 -0.16470 -0.02612 -0.10231 -0.13066
|
||
|
17 9PZ 0.07920 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.08476 -0.09909 0.05280 0.03837
|
||
|
19 10D+1 0.03633 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.03848 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.01582 0.00204 -0.04332 0.12079
|
||
|
22 10D-2 0.00000 0.09875 0.02602 -0.11544 -0.04897
|
||
|
23 11D 0 0.00000 -1.39807 0.16746 0.53191 0.45214
|
||
|
24 11D+1 -1.19561 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.53547 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.31472 -2.46955 -0.62650 -0.88348
|
||
|
27 11D-2 0.00000 -1.52475 -0.21572 3.54804 3.14217
|
||
|
28 12D 0 0.00000 -0.67290 -0.32232 0.20897 0.19474
|
||
|
29 12D+1 -0.25406 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.20863 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.13482 -0.40349 0.17750 0.58325
|
||
|
32 12D-2 0.00000 -0.77530 -0.44474 1.17661 1.18354
|
||
|
33 13F 0 -0.08687 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 -0.09937 -0.02362 -0.23576 0.32683
|
||
|
35 13F-1 0.00000 0.11209 -0.02707 0.24378 0.00319
|
||
|
36 13F+2 -0.02678 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.04074 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.12499 -0.04935 0.14680 0.03366
|
||
|
39 13F-3 0.00000 0.11484 -0.22322 -0.29477 0.35066
|
||
|
40 14F 0 0.20900 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.18609 0.15254 0.13252 -0.26940
|
||
|
42 14F-1 0.00000 0.38611 -0.60125 0.10085 0.13534
|
||
|
43 14F+2 0.30711 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 1.37395 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.53517 1.16015 0.23873 0.74855
|
||
|
46 14F-3 0.00000 0.21492 1.57172 -0.14459 -0.77606
|
||
|
47 2 O 1S 0.00000 -0.01204 0.01286 -0.00445 -0.01596
|
||
|
48 2S 0.00000 0.37180 -0.45399 0.38728 0.30211
|
||
|
49 3S 0.00000 0.23029 -0.17554 0.20144 0.19411
|
||
|
50 4S 0.00000 -8.70539 -4.97177 -3.93464 -3.47632
|
||
|
51 5S 0.00000 -5.74165 -2.21028 -2.94183 -1.96199
|
||
|
52 6PX 0.00000 -0.04343 0.02094 -0.00790 0.11983
|
||
|
53 6PY 0.00000 -0.06770 -0.15321 -0.01366 -0.00384
|
||
|
54 6PZ 0.03947 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 -0.15604 0.12115 0.12344 0.17586
|
||
|
56 7PY 0.00000 -0.75228 -0.49727 -0.25246 -0.38838
|
||
|
57 7PZ 0.05027 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 -1.84766 1.06703 3.59713 3.70084
|
||
|
59 8PY 0.00000 -4.80674 -2.62604 -3.06645 -3.07278
|
||
|
60 8PZ -0.49633 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 -0.16459 0.00253 0.77769 0.42839
|
||
|
62 9PY 0.00000 -0.90626 -0.26652 -0.61769 -0.47470
|
||
|
63 9PZ -0.20826 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 -0.00562 -0.01435 -0.00658 0.00409
|
||
|
65 10D+1 0.00108 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00105 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 -0.01163 -0.01669 -0.00864 0.00349
|
||
|
68 10D-2 0.00000 0.00826 -0.00495 -0.00502 -0.00606
|
||
|
69 11D 0 0.00000 0.60273 -0.15735 0.34029 0.18385
|
||
|
70 11D+1 0.40515 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 -0.12755 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.72231 0.71337 0.32653 0.41918
|
||
|
73 11D-2 0.00000 -0.66650 -0.12831 0.68669 1.00275
|
||
|
74 12D 0 0.00000 0.75925 -0.45250 0.46427 0.53298
|
||
|
75 12D+1 1.10282 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 -0.41088 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.51432 1.09805 0.85277 0.78715
|
||
|
78 12D-2 0.00000 -0.77906 0.42793 1.92407 1.39428
|
||
|
79 13F 0 -0.01789 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 -0.00383 -0.00238 0.01390 0.00129
|
||
|
81 13F-1 0.00000 -0.02384 0.05261 -0.00446 0.01423
|
||
|
82 13F+2 -0.02920 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 -0.12307 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 -0.04359 -0.01663 0.04818 0.02288
|
||
|
85 13F-3 0.00000 0.06375 -0.08574 0.00669 -0.00511
|
||
|
86 14F 0 0.25071 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.11649 0.01356 -0.34551 -0.04236
|
||
|
88 14F-1 0.00000 0.70954 -0.62439 0.38115 0.12590
|
||
|
89 14F+2 0.42200 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 1.50588 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.76633 0.17758 -1.09801 -0.72847
|
||
|
92 14F-3 0.00000 -0.16132 1.19303 0.17539 0.43388
|
||
|
93 3 H 1S 0.00000 -0.13480 -0.08746 -0.95612 0.69683
|
||
|
94 2S 0.00000 -1.20021 -0.77627 6.62502 2.48243
|
||
|
95 3S 0.00000 -4.10091 -3.82607 3.51060 -1.23963
|
||
|
96 4S 0.00000 -0.57717 -0.29424 -0.15594 -0.15783
|
||
|
97 5PX 0.00000 0.00823 0.03801 0.17212 -0.11566
|
||
|
98 5PY 0.00000 -0.02400 0.03791 -0.14874 -0.06004
|
||
|
99 5PZ 0.05269 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.58541 -0.29639 2.38972 0.55107
|
||
|
101 6PY 0.00000 0.59586 -1.71804 -1.18021 -0.35824
|
||
|
102 6PZ 0.28609 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 -0.38043 -0.93352 1.38000 -0.33392
|
||
|
104 7PY 0.00000 0.49733 -0.00022 -0.16761 1.30878
|
||
|
105 7PZ -0.08094 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 -0.03660 -0.06171 -0.02428 -0.12611
|
||
|
107 8D+1 -0.00284 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.05591 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00280 0.02379 0.02717 -0.05807
|
||
|
110 8D-2 0.00000 -0.04125 -0.03773 -0.10755 -0.13424
|
||
|
111 9D 0 0.00000 -0.21568 -0.28098 -0.20051 0.22167
|
||
|
112 9D+1 0.22213 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.49102 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.48303 -0.39504 0.26597 0.16820
|
||
|
115 9D-2 0.00000 -0.20887 -0.15618 -0.25088 0.28646
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.02277 3.24115 3.25233 3.36297 3.42850
|
||
|
1 1 C 1S 0.00000 0.00000 0.09449 0.02193 0.00000
|
||
|
2 2S 0.00000 0.00000 0.43580 0.10418 0.00000
|
||
|
3 3S 0.00000 0.00000 0.44007 0.02496 0.00000
|
||
|
4 4S 0.00000 0.00000 -6.94314 -0.44553 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.51303 0.33437 0.00000
|
||
|
6 6PX 0.00000 0.00000 -1.07046 -0.17914 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.02868 0.31815 0.00000
|
||
|
8 6PZ 1.06370 0.01577 0.00000 0.00000 -0.06254
|
||
|
9 7PX 0.00000 0.00000 6.06089 1.12649 0.00000
|
||
|
10 7PY 0.00000 0.00000 -3.51915 -1.73877 0.00000
|
||
|
11 7PZ -4.16978 -0.53576 0.00000 0.00000 0.07525
|
||
|
12 8PX 0.00000 0.00000 5.70050 0.69748 0.00000
|
||
|
13 8PY 0.00000 0.00000 -2.51487 -0.42340 0.00000
|
||
|
14 8PZ -3.25460 -0.26180 0.00000 0.00000 -0.09572
|
||
|
15 9PX 0.00000 0.00000 0.21718 0.07352 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.01432 -0.08957 0.00000
|
||
|
17 9PZ -0.17513 -0.07518 0.00000 0.00000 0.01454
|
||
|
18 10D 0 0.00000 0.00000 0.33880 0.48534 0.00000
|
||
|
19 10D+1 0.10897 -0.88645 0.00000 0.00000 0.16174
|
||
|
20 10D-1 -0.18662 0.10043 0.00000 0.00000 -0.16291
|
||
|
21 10D+2 0.00000 0.00000 0.12121 -0.52765 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.26851 -0.26143 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.80888 0.00405 0.00000
|
||
|
24 11D+1 0.14784 0.88727 0.00000 0.00000 -0.25530
|
||
|
25 11D-1 3.07134 0.23210 0.00000 0.00000 0.66570
|
||
|
26 11D+2 0.00000 0.00000 -1.67949 0.44877 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.48646 0.88180 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.52263 0.03720 0.00000
|
||
|
29 12D+1 0.17879 -0.19660 0.00000 0.00000 0.26711
|
||
|
30 12D-1 0.98154 0.22996 0.00000 0.00000 -0.17059
|
||
|
31 12D+2 0.00000 0.00000 -0.27713 -0.15720 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.33630 -0.25664 0.00000
|
||
|
33 13F 0 0.00645 -0.32422 0.00000 0.00000 -0.52729
|
||
|
34 13F+1 0.00000 0.00000 -0.15259 0.49526 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.33806 -0.18853 0.00000
|
||
|
36 13F+2 0.09940 0.10638 0.00000 0.00000 0.79655
|
||
|
37 13F-2 -0.03683 -0.25173 0.00000 0.00000 0.46350
|
||
|
38 13F+3 0.00000 0.00000 -0.15891 0.36577 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.01758 -0.24188 0.00000
|
||
|
40 14F 0 0.79435 0.29083 0.00000 0.00000 0.18364
|
||
|
41 14F+1 0.00000 0.00000 -0.40165 -0.29720 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.16234 0.14951 0.00000
|
||
|
43 14F+2 0.84965 -0.18402 0.00000 0.00000 -0.43739
|
||
|
44 14F-2 0.08466 0.06041 0.00000 0.00000 -0.53584
|
||
|
45 14F+3 0.00000 0.00000 -0.33205 -0.36717 0.00000
|
||
|
46 14F-3 0.00000 0.00000 -0.26238 -0.26212 0.00000
|
||
|
47 2 O 1S 0.00000 0.00000 -0.02346 0.00451 0.00000
|
||
|
48 2S 0.00000 0.00000 0.20202 0.43962 0.00000
|
||
|
49 3S 0.00000 0.00000 0.14131 0.22790 0.00000
|
||
|
50 4S 0.00000 0.00000 -3.29386 -1.65452 0.00000
|
||
|
51 5S 0.00000 0.00000 -2.93617 -1.17893 0.00000
|
||
|
52 6PX 0.00000 0.00000 -0.10016 0.00599 0.00000
|
||
|
53 6PY 0.00000 0.00000 -0.01948 -0.09333 0.00000
|
||
|
54 6PZ 0.15262 -0.00029 0.00000 0.00000 0.03523
|
||
|
55 7PX 0.00000 0.00000 -0.06850 0.15379 0.00000
|
||
|
56 7PY 0.00000 0.00000 -0.26250 0.12473 0.00000
|
||
|
57 7PZ 0.20876 -0.07024 0.00000 0.00000 0.08314
|
||
|
58 8PX 0.00000 0.00000 -3.24791 -0.20072 0.00000
|
||
|
59 8PY 0.00000 0.00000 -3.25775 -1.61837 0.00000
|
||
|
60 8PZ 5.40768 0.66247 0.00000 0.00000 0.23686
|
||
|
61 9PX 0.00000 0.00000 -0.31451 -0.15508 0.00000
|
||
|
62 9PY 0.00000 0.00000 -0.96175 -0.14504 0.00000
|
||
|
63 9PZ 0.72328 0.17270 0.00000 0.00000 -0.08943
|
||
|
64 10D 0 0.00000 0.00000 0.00585 -0.01102 0.00000
|
||
|
65 10D+1 0.00020 0.00144 0.00000 0.00000 -0.00291
|
||
|
66 10D-1 -0.01259 0.00881 0.00000 0.00000 -0.01050
|
||
|
67 10D+2 0.00000 0.00000 0.02232 -0.01959 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00604 -0.01674 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.14570 0.08259 0.00000
|
||
|
70 11D+1 -0.01598 -0.10087 0.00000 0.00000 0.12886
|
||
|
71 11D-1 1.22828 0.13930 0.00000 0.00000 0.17400
|
||
|
72 11D+2 0.00000 0.00000 0.41243 0.13230 0.00000
|
||
|
73 11D-2 0.00000 0.00000 -0.86608 0.10520 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.52736 0.42094 0.00000
|
||
|
75 12D+1 -0.00245 -0.10379 0.00000 0.00000 -0.35061
|
||
|
76 12D-1 2.44897 0.37657 0.00000 0.00000 0.18669
|
||
|
77 12D+2 0.00000 0.00000 1.20140 0.32868 0.00000
|
||
|
78 12D-2 0.00000 0.00000 -1.38123 0.01830 0.00000
|
||
|
79 13F 0 0.00482 0.01722 0.00000 0.00000 -0.03257
|
||
|
80 13F+1 0.00000 0.00000 0.00221 -0.00596 0.00000
|
||
|
81 13F-1 0.00000 0.00000 -0.00380 0.03803 0.00000
|
||
|
82 13F+2 0.00641 0.02504 0.00000 0.00000 -0.01549
|
||
|
83 13F-2 0.00630 -0.01383 0.00000 0.00000 -0.00661
|
||
|
84 13F+3 0.00000 0.00000 0.01964 -0.05578 0.00000
|
||
|
85 13F-3 0.00000 0.00000 -0.02944 0.01559 0.00000
|
||
|
86 14F 0 -0.63947 -0.25109 0.00000 0.00000 0.00870
|
||
|
87 14F+1 0.00000 0.00000 0.16151 0.01410 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.28238 -0.03171 0.00000
|
||
|
89 14F+2 -0.80897 -0.21256 0.00000 0.00000 -0.04934
|
||
|
90 14F-2 -0.04980 -0.13418 0.00000 0.00000 -0.00709
|
||
|
91 14F+3 0.00000 0.00000 0.56617 0.10865 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.61083 -0.10629 0.00000
|
||
|
93 3 H 1S 0.00000 0.00000 -0.36065 -0.10197 0.00000
|
||
|
94 2S 0.00000 0.00000 6.89300 2.23134 0.00000
|
||
|
95 3S 0.00000 0.00000 8.59566 0.99851 0.00000
|
||
|
96 4S 0.00000 0.00000 0.25065 0.02732 0.00000
|
||
|
97 5PX 0.00000 0.00000 -0.15395 0.08122 0.00000
|
||
|
98 5PY 0.00000 0.00000 -0.01336 0.26335 0.00000
|
||
|
99 5PZ -0.01327 0.35912 0.00000 0.00000 -0.01419
|
||
|
100 6PX 0.00000 0.00000 2.73110 1.04454 0.00000
|
||
|
101 6PY 0.00000 0.00000 -2.71369 -0.54708 0.00000
|
||
|
102 6PZ 0.32631 -0.01006 0.00000 0.00000 -0.46715
|
||
|
103 7PX 0.00000 0.00000 1.65994 0.28710 0.00000
|
||
|
104 7PY 0.00000 0.00000 -2.15975 -0.42789 0.00000
|
||
|
105 7PZ 0.43987 -0.07215 0.00000 0.00000 0.16027
|
||
|
106 8D 0 0.00000 0.00000 -0.01194 -0.20513 0.00000
|
||
|
107 8D+1 -0.07279 0.23854 0.00000 0.00000 -0.27092
|
||
|
108 8D-1 0.06556 -0.17866 0.00000 0.00000 -0.34329
|
||
|
109 8D+2 0.00000 0.00000 0.13188 0.12081 0.00000
|
||
|
110 8D-2 0.00000 0.00000 -0.28518 0.17696 0.00000
|
||
|
111 9D 0 0.00000 0.00000 -0.40331 -0.05970 0.00000
|
||
|
112 9D+1 0.26003 -0.25473 0.00000 0.00000 -0.20532
|
||
|
113 9D-1 -0.19007 -0.03388 0.00000 0.00000 0.06701
|
||
|
114 9D+2 0.00000 0.00000 -0.25869 0.01795 0.00000
|
||
|
115 9D-2 0.00000 0.00000 -0.60918 -0.35826 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.47628 3.50407 3.52535 3.64070 3.73074
|
||
|
1 1 C 1S -0.03892 0.00000 0.02045 0.03524 0.00000
|
||
|
2 2S 0.31768 0.00000 0.18615 -0.30479 0.00000
|
||
|
3 3S 0.18119 0.00000 0.23743 -0.63236 0.00000
|
||
|
4 4S 9.82798 0.00000 -1.85660 5.31132 0.00000
|
||
|
5 5S 1.36008 0.00000 0.07497 0.94612 0.00000
|
||
|
6 6PX 0.59047 0.00000 -0.32744 0.14787 0.00000
|
||
|
7 6PY -0.31745 0.00000 0.23892 0.31487 0.00000
|
||
|
8 6PZ 0.00000 0.27334 0.00000 0.00000 -0.10163
|
||
|
9 7PX -2.83795 0.00000 1.68438 -0.70900 0.00000
|
||
|
10 7PY 0.99166 0.00000 -2.17403 -0.40260 0.00000
|
||
|
11 7PZ 0.00000 -0.52201 0.00000 0.00000 0.22776
|
||
|
12 8PX -5.98206 0.00000 -0.23353 -2.18483 0.00000
|
||
|
13 8PY 3.43748 0.00000 -0.10888 0.46035 0.00000
|
||
|
14 8PZ 0.00000 -0.36357 0.00000 0.00000 0.41291
|
||
|
15 9PX -0.29323 0.00000 -0.16218 -0.10834 0.00000
|
||
|
16 9PY 0.28704 0.00000 -0.03747 0.02978 0.00000
|
||
|
17 9PZ 0.00000 0.10567 0.00000 0.00000 0.08188
|
||
|
18 10D 0 0.73714 0.00000 -0.12844 0.47485 0.00000
|
||
|
19 10D+1 0.00000 -0.56224 0.00000 0.00000 0.48184
|
||
|
20 10D-1 0.00000 -0.57194 0.00000 0.00000 -0.26731
|
||
|
21 10D+2 -0.14273 0.00000 -0.15066 -0.30237 0.00000
|
||
|
22 10D-2 -0.24024 0.00000 -0.05136 0.50093 0.00000
|
||
|
23 11D 0 -1.62241 0.00000 0.91094 -0.93730 0.00000
|
||
|
24 11D+1 0.00000 0.74302 0.00000 0.00000 -0.60921
|
||
|
25 11D-1 0.00000 0.53650 0.00000 0.00000 1.18462
|
||
|
26 11D+2 0.27180 0.00000 -0.69613 0.79522 0.00000
|
||
|
27 11D-2 -0.30636 0.00000 1.90732 -1.72108 0.00000
|
||
|
28 12D 0 -0.27251 0.00000 0.05623 -0.39744 0.00000
|
||
|
29 12D+1 0.00000 0.03688 0.00000 0.00000 -0.12770
|
||
|
30 12D-1 0.00000 -0.30190 0.00000 0.00000 0.09241
|
||
|
31 12D+2 0.84376 0.00000 0.51599 0.16554 0.00000
|
||
|
32 12D-2 -0.26931 0.00000 0.53942 -0.58195 0.00000
|
||
|
33 13F 0 0.00000 0.81899 0.00000 0.00000 0.15025
|
||
|
34 13F+1 -0.18805 0.00000 -0.82450 -0.15230 0.00000
|
||
|
35 13F-1 0.32473 0.00000 -0.57605 -0.47318 0.00000
|
||
|
36 13F+2 0.00000 0.33864 0.00000 0.00000 0.64952
|
||
|
37 13F-2 0.00000 0.09248 0.00000 0.00000 -1.03030
|
||
|
38 13F+3 0.17663 0.00000 0.34301 -0.72032 0.00000
|
||
|
39 13F-3 0.55273 0.00000 0.16556 -0.05937 0.00000
|
||
|
40 14F 0 0.00000 -0.18554 0.00000 0.00000 -0.19074
|
||
|
41 14F+1 0.72392 0.00000 0.31422 0.33420 0.00000
|
||
|
42 14F-1 -0.45939 0.00000 0.11662 0.08031 0.00000
|
||
|
43 14F+2 0.00000 -0.15340 0.00000 0.00000 -0.08198
|
||
|
44 14F-2 0.00000 -0.10176 0.00000 0.00000 -0.02718
|
||
|
45 14F+3 0.64761 0.00000 0.30321 -0.11242 0.00000
|
||
|
46 14F-3 0.21217 0.00000 -0.76430 0.71303 0.00000
|
||
|
47 2 O 1S -0.01706 0.00000 0.00573 0.00362 0.00000
|
||
|
48 2S -0.30400 0.00000 0.38411 0.07204 0.00000
|
||
|
49 3S -0.11941 0.00000 0.21504 0.01632 0.00000
|
||
|
50 4S 0.05950 0.00000 -1.35481 -1.40337 0.00000
|
||
|
51 5S 1.06539 0.00000 -0.80176 -0.68587 0.00000
|
||
|
52 6PX 0.05528 0.00000 0.08365 -0.17726 0.00000
|
||
|
53 6PY 0.09160 0.00000 -0.12225 -0.01388 0.00000
|
||
|
54 6PZ 0.00000 0.02267 0.00000 0.00000 0.13962
|
||
|
55 7PX 0.06314 0.00000 0.05989 -0.22514 0.00000
|
||
|
56 7PY -0.35361 0.00000 0.06648 0.12806 0.00000
|
||
|
57 7PZ 0.00000 0.29640 0.00000 0.00000 0.11302
|
||
|
58 8PX 2.16466 0.00000 1.68480 -0.64426 0.00000
|
||
|
59 8PY -0.28243 0.00000 -2.17244 -0.51497 0.00000
|
||
|
60 8PZ 0.00000 0.04251 0.00000 0.00000 0.65171
|
||
|
61 9PX 0.20023 0.00000 0.29862 0.00264 0.00000
|
||
|
62 9PY 0.12011 0.00000 -0.24199 -0.07275 0.00000
|
||
|
63 9PZ 0.00000 -0.17553 0.00000 0.00000 -0.07287
|
||
|
64 10D 0 0.01107 0.00000 -0.01318 -0.00623 0.00000
|
||
|
65 10D+1 0.00000 -0.00188 0.00000 0.00000 -0.00421
|
||
|
66 10D-1 0.00000 -0.03562 0.00000 0.00000 -0.02729
|
||
|
67 10D+2 0.02903 0.00000 -0.01864 -0.00229 0.00000
|
||
|
68 10D-2 -0.00537 0.00000 -0.00113 0.03656 0.00000
|
||
|
69 11D 0 0.00317 0.00000 -0.09718 -0.22031 0.00000
|
||
|
70 11D+1 0.00000 -0.00132 0.00000 0.00000 -0.37227
|
||
|
71 11D-1 0.00000 0.19736 0.00000 0.00000 0.35279
|
||
|
72 11D+2 0.13171 0.00000 0.32899 -0.06798 0.00000
|
||
|
73 11D-2 0.32594 0.00000 0.26870 -0.34004 0.00000
|
||
|
74 12D 0 0.07729 0.00000 0.54699 0.09616 0.00000
|
||
|
75 12D+1 0.00000 -0.16947 0.00000 0.00000 0.04433
|
||
|
76 12D-1 0.00000 0.01365 0.00000 0.00000 0.29902
|
||
|
77 12D+2 0.04230 0.00000 0.51662 0.03889 0.00000
|
||
|
78 12D-2 0.73995 0.00000 0.65970 -0.17128 0.00000
|
||
|
79 13F 0 0.00000 -0.05989 0.00000 0.00000 -0.04372
|
||
|
80 13F+1 -0.00622 0.00000 -0.01805 0.02664 0.00000
|
||
|
81 13F-1 -0.00042 0.00000 0.03977 0.04242 0.00000
|
||
|
82 13F+2 0.00000 -0.09525 0.00000 0.00000 -0.04552
|
||
|
83 13F-2 0.00000 -0.01902 0.00000 0.00000 0.07038
|
||
|
84 13F+3 -0.02226 0.00000 -0.00167 0.09327 0.00000
|
||
|
85 13F-3 -0.03411 0.00000 0.00670 0.00561 0.00000
|
||
|
86 14F 0 0.00000 0.15531 0.00000 0.00000 0.02571
|
||
|
87 14F+1 -0.08336 0.00000 0.03358 -0.12426 0.00000
|
||
|
88 14F-1 0.08108 0.00000 -0.19832 -0.25038 0.00000
|
||
|
89 14F+2 0.00000 0.27150 0.00000 0.00000 -0.07060
|
||
|
90 14F-2 0.00000 -0.03942 0.00000 0.00000 -0.49059
|
||
|
91 14F+3 -0.00769 0.00000 -0.12714 -0.16045 0.00000
|
||
|
92 14F-3 0.24148 0.00000 0.14834 -0.06456 0.00000
|
||
|
93 3 H 1S 0.15012 0.00000 0.24667 -0.06577 0.00000
|
||
|
94 2S -5.43182 0.00000 3.72467 -3.16723 0.00000
|
||
|
95 3S -8.93605 0.00000 1.32297 -2.60610 0.00000
|
||
|
96 4S -0.44616 0.00000 0.00211 -0.17582 0.00000
|
||
|
97 5PX -0.06298 0.00000 0.08559 -0.42358 0.00000
|
||
|
98 5PY 0.07937 0.00000 0.16835 0.06037 0.00000
|
||
|
99 5PZ 0.00000 -0.11097 0.00000 0.00000 0.15406
|
||
|
100 6PX -1.56836 0.00000 1.11903 0.48019 0.00000
|
||
|
101 6PY 0.69007 0.00000 -1.58243 0.66161 0.00000
|
||
|
102 6PZ 0.00000 0.48280 0.00000 0.00000 -1.17407
|
||
|
103 7PX -1.38109 0.00000 0.53100 0.08991 0.00000
|
||
|
104 7PY 1.49573 0.00000 -0.10748 0.29132 0.00000
|
||
|
105 7PZ 0.00000 0.32898 0.00000 0.00000 -0.52756
|
||
|
106 8D 0 0.37047 0.00000 0.00511 0.05471 0.00000
|
||
|
107 8D+1 0.00000 -0.16184 0.00000 0.00000 0.03439
|
||
|
108 8D-1 0.00000 -0.19839 0.00000 0.00000 0.06072
|
||
|
109 8D+2 0.07430 0.00000 0.20722 -0.10659 0.00000
|
||
|
110 8D-2 0.05874 0.00000 -0.16334 0.06892 0.00000
|
||
|
111 9D 0 0.03045 0.00000 -0.02214 -0.34379 0.00000
|
||
|
112 9D+1 0.00000 0.27024 0.00000 0.00000 -0.63143
|
||
|
113 9D-1 0.00000 -0.23345 0.00000 0.00000 0.27565
|
||
|
114 9D+2 -0.00372 0.00000 -0.28285 0.56118 0.00000
|
||
|
115 9D-2 -0.21325 0.00000 -0.38815 -0.22382 0.00000
|
||
|
86 87 88 89 90
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.86466 3.97830 4.03139 4.09977 4.15400
|
||
|
1 1 C 1S 0.05279 0.00000 -0.07334 0.01609 0.05145
|
||
|
2 2S -0.38661 0.00000 0.26733 -0.41939 -0.87499
|
||
|
3 3S -0.51890 0.00000 0.30921 -0.61816 -1.46202
|
||
|
4 4S 0.22416 0.00000 5.07873 -0.60850 4.18971
|
||
|
5 5S -0.27106 0.00000 0.56174 -0.02441 0.44078
|
||
|
6 6PX 0.13560 0.00000 0.02836 -0.06625 0.13823
|
||
|
7 6PY 0.22171 0.00000 -0.07279 0.65181 0.54889
|
||
|
8 6PZ 0.00000 -0.04099 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.23544 0.00000 -2.20838 0.89117 -1.26141
|
||
|
10 7PY -0.85610 0.00000 0.00029 -2.26925 1.38267
|
||
|
11 7PZ 0.00000 1.24244 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.76489 0.00000 -3.29800 -0.22029 0.60710
|
||
|
13 8PY -0.19153 0.00000 2.01409 -1.17246 -3.07157
|
||
|
14 8PZ 0.00000 0.04515 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.10563 0.00000 -0.17210 -0.04774 0.11482
|
||
|
16 9PY -0.01786 0.00000 0.13119 0.01491 -0.07482
|
||
|
17 9PZ 0.00000 -0.03376 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.21479 0.00000 -0.21241 -0.17037 0.45942
|
||
|
19 10D+1 0.00000 -0.00209 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.97732 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.12209 0.00000 -0.16873 -0.24537 1.00323
|
||
|
22 10D-2 0.09667 0.00000 0.92902 -0.09863 0.04397
|
||
|
23 11D 0 -0.31199 0.00000 -0.47019 0.04723 -1.31912
|
||
|
24 11D+1 0.00000 -0.38547 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.27203 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.29554 0.00000 0.24558 -0.56224 -2.39822
|
||
|
27 11D-2 0.67705 0.00000 -0.42336 1.25017 -1.08844
|
||
|
28 12D 0 -0.07598 0.00000 -0.20046 0.17043 -0.36259
|
||
|
29 12D+1 0.00000 0.01848 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.05330 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.25145 0.00000 0.70189 0.25771 -1.16669
|
||
|
32 12D-2 0.05626 0.00000 -0.18095 0.33879 0.09960
|
||
|
33 13F 0 0.00000 -0.57608 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.44396 0.00000 0.21399 0.29952 0.13999
|
||
|
35 13F-1 0.59183 0.00000 0.17932 0.17145 -0.46216
|
||
|
36 13F+2 0.00000 -0.26830 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.01368 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.24242 0.00000 0.68774 -0.01256 0.41828
|
||
|
39 13F-3 -0.73134 0.00000 0.18316 -0.24366 0.02606
|
||
|
40 14F 0 0.00000 0.28875 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.30892 0.00000 0.08507 -0.19001 -0.03382
|
||
|
42 14F-1 -0.17284 0.00000 -0.11915 0.12266 0.44953
|
||
|
43 14F+2 0.00000 0.40646 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.04144 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.08543 0.00000 -0.33607 0.14118 0.18161
|
||
|
46 14F-3 0.21383 0.00000 0.29409 -0.17956 0.88662
|
||
|
47 2 O 1S -0.00993 0.00000 0.00968 0.02282 0.00204
|
||
|
48 2S 0.04411 0.00000 -0.12315 -0.25382 -0.66144
|
||
|
49 3S 0.01408 0.00000 -0.04758 -0.12899 -0.52076
|
||
|
50 4S -0.80393 0.00000 -0.41951 -1.43795 -2.60425
|
||
|
51 5S -0.15911 0.00000 0.47014 -0.54911 -0.95668
|
||
|
52 6PX 0.05200 0.00000 0.56265 0.16627 0.24778
|
||
|
53 6PY 0.05457 0.00000 -0.04560 -0.08715 0.52166
|
||
|
54 6PZ 0.00000 -0.67250 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.00244 0.00000 -0.59610 -0.13806 -0.16929
|
||
|
56 7PY 0.02491 0.00000 -0.18740 -0.41450 -0.69849
|
||
|
57 7PZ 0.00000 0.69056 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.98930 0.00000 1.85843 1.11903 -0.11713
|
||
|
59 8PY -0.49725 0.00000 -0.82272 -0.56181 2.55180
|
||
|
60 8PZ 0.00000 -0.71881 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.05012 0.00000 0.07874 0.17153 -0.04818
|
||
|
62 9PY -0.09644 0.00000 0.02018 -0.18356 0.04690
|
||
|
63 9PZ 0.00000 0.10562 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00867 0.00000 -0.00699 -0.02126 0.03829
|
||
|
65 10D+1 0.00000 0.00929 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.04112 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.01543 0.00000 -0.01289 -0.05075 0.07787
|
||
|
68 10D-2 -0.00076 0.00000 -0.03751 0.00021 -0.04213
|
||
|
69 11D 0 0.11141 0.00000 0.14475 0.08514 -0.60453
|
||
|
70 11D+1 0.00000 0.05507 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 -0.74470 0.00000 0.00000 0.00000
|
||
|
72 11D+2 -0.30587 0.00000 0.24761 -0.08267 -0.76012
|
||
|
73 11D-2 0.19736 0.00000 0.91051 0.12781 0.16706
|
||
|
74 12D 0 0.09828 0.00000 0.19080 0.00680 -0.83536
|
||
|
75 12D+1 0.00000 0.07805 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 -0.31273 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.10829 0.00000 0.18380 -0.19678 -1.13545
|
||
|
78 12D-2 0.44412 0.00000 0.90971 0.43359 -0.18103
|
||
|
79 13F 0 0.00000 -0.04459 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.01254 0.00000 0.01547 0.00869 -0.00648
|
||
|
81 13F-1 -0.02591 0.00000 -0.01217 0.04470 0.03949
|
||
|
82 13F+2 0.00000 -0.04669 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 -0.00251 0.00000 0.00000 0.00000
|
||
|
84 13F+3 -0.00729 0.00000 0.06202 -0.00967 -0.01354
|
||
|
85 13F-3 0.04801 0.00000 0.00237 0.09363 0.01165
|
||
|
86 14F 0 0.00000 0.49828 0.00000 0.00000 0.00000
|
||
|
87 14F+1 -0.02884 0.00000 -0.28456 -0.01580 -0.00498
|
||
|
88 14F-1 0.20053 0.00000 0.18375 -0.15591 -0.63892
|
||
|
89 14F+2 0.00000 0.55383 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.11817 0.00000 0.00000 0.00000
|
||
|
91 14F+3 -0.13902 0.00000 -0.92711 -0.00110 -0.01822
|
||
|
92 14F-3 -0.38648 0.00000 0.07124 -0.50808 -0.44459
|
||
|
93 3 H 1S 0.64441 0.00000 -0.09271 0.12024 -0.16699
|
||
|
94 2S 0.05745 0.00000 -2.62263 2.32849 -2.49236
|
||
|
95 3S 0.86733 0.00000 -4.33518 1.36966 0.34152
|
||
|
96 4S 0.08203 0.00000 -0.15828 0.01491 -0.05823
|
||
|
97 5PX -0.32793 0.00000 -0.07708 -0.06265 0.05204
|
||
|
98 5PY 0.21260 0.00000 0.34644 0.04346 -0.08080
|
||
|
99 5PZ 0.00000 -0.09890 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.94279 0.00000 -0.48668 1.11157 -1.77116
|
||
|
101 6PY -0.79110 0.00000 0.11468 -0.65248 0.04405
|
||
|
102 6PZ 0.00000 -0.33598 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.33277 0.00000 -0.38140 0.56531 -0.52519
|
||
|
104 7PY -0.00203 0.00000 0.67350 0.03295 -0.27754
|
||
|
105 7PZ 0.00000 -0.04515 0.00000 0.00000 0.00000
|
||
|
106 8D 0 -0.45055 0.00000 0.17396 0.75591 0.07211
|
||
|
107 8D+1 0.00000 0.15247 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.36041 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.05643 0.00000 -0.14538 0.19702 -0.22446
|
||
|
110 8D-2 -0.34136 0.00000 0.31671 -0.56943 0.09025
|
||
|
111 9D 0 0.10067 0.00000 -0.34457 -0.50103 0.12106
|
||
|
112 9D+1 0.00000 -0.18321 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.09351 0.00000 0.00000 0.00000
|
||
|
114 9D+2 -0.03726 0.00000 -0.12482 0.03972 -0.54289
|
||
|
115 9D-2 -0.18298 0.00000 -0.31257 0.01470 0.05356
|
||
|
91 92 93 94 95
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.21496 4.56586 4.58480 4.78778 4.96327
|
||
|
1 1 C 1S 0.00000 0.07777 0.00000 -0.07407 0.04661
|
||
|
2 2S 0.00000 0.40833 0.00000 -0.14455 0.09483
|
||
|
3 3S 0.00000 0.70864 0.00000 -0.11193 -0.01733
|
||
|
4 4S 0.00000 -0.21803 0.00000 4.14602 1.96381
|
||
|
5 5S 0.00000 -0.48540 0.00000 0.59331 0.08139
|
||
|
6 6PX 0.00000 0.25246 0.00000 -0.17907 -0.25791
|
||
|
7 6PY 0.00000 -0.93766 0.00000 0.30304 0.00893
|
||
|
8 6PZ 0.05656 0.00000 0.24146 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.06706 0.00000 0.77040 1.94331
|
||
|
10 7PY 0.00000 4.03093 0.00000 -1.52188 0.37213
|
||
|
11 7PZ -0.47568 0.00000 -1.36348 0.00000 0.00000
|
||
|
12 8PX 0.00000 -1.42578 0.00000 -1.28919 -0.32861
|
||
|
13 8PY 0.00000 4.47438 0.00000 1.37266 0.64052
|
||
|
14 8PZ -0.41783 0.00000 -1.17083 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.04519 0.00000 -0.06727 0.02554
|
||
|
16 9PY 0.00000 0.20798 0.00000 0.07150 -0.05080
|
||
|
17 9PZ -0.05546 0.00000 0.02707 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.26270 0.00000 -0.11094 0.13644
|
||
|
19 10D+1 -0.16716 0.00000 -0.05357 0.00000 0.00000
|
||
|
20 10D-1 0.09107 0.00000 0.16959 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.40415 0.00000 0.15478 -0.30722
|
||
|
22 10D-2 0.00000 0.19112 0.00000 -0.03994 -0.38991
|
||
|
23 11D 0 0.00000 0.64663 0.00000 -0.29601 0.03344
|
||
|
24 11D+1 0.06866 0.00000 1.38085 0.00000 0.00000
|
||
|
25 11D-1 0.11398 0.00000 -1.05620 0.00000 0.00000
|
||
|
26 11D+2 0.00000 1.58704 0.00000 -2.90048 -1.38028
|
||
|
27 11D-2 0.00000 -0.91381 0.00000 0.73710 -1.05155
|
||
|
28 12D 0 0.00000 0.32033 0.00000 -0.20861 0.00388
|
||
|
29 12D+1 0.15637 0.00000 0.38183 0.00000 0.00000
|
||
|
30 12D-1 0.24023 0.00000 -0.36028 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.64180 0.00000 -0.53598 0.00198
|
||
|
32 12D-2 0.00000 -0.35516 0.00000 -0.13943 -0.03402
|
||
|
33 13F 0 0.09295 0.00000 0.03976 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.20136 0.00000 -0.03878 -0.37351
|
||
|
35 13F-1 0.00000 -0.68639 0.00000 0.30547 0.00530
|
||
|
36 13F+2 0.71627 0.00000 0.01308 0.00000 0.00000
|
||
|
37 13F-2 0.42525 0.00000 -0.07128 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.03085 0.00000 -0.07637 0.10295
|
||
|
39 13F-3 0.00000 -0.79735 0.00000 0.30871 -0.10145
|
||
|
40 14F 0 0.04153 0.00000 0.49485 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.03170 0.00000 0.08357 0.03980
|
||
|
42 14F-1 0.00000 -0.23752 0.00000 -0.35211 -0.27606
|
||
|
43 14F+2 -0.39481 0.00000 -0.34599 0.00000 0.00000
|
||
|
44 14F-2 -0.02350 0.00000 0.66976 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.24128 0.00000 1.72384 0.55665
|
||
|
46 14F-3 0.00000 0.13108 0.00000 -0.04605 0.20073
|
||
|
47 2 O 1S 0.00000 -0.06195 0.00000 0.02857 0.01143
|
||
|
48 2S 0.00000 1.13747 0.00000 -0.48735 -0.16795
|
||
|
49 3S 0.00000 0.65175 0.00000 -0.33768 -0.11688
|
||
|
50 4S 0.00000 4.67423 0.00000 -2.96015 -0.49880
|
||
|
51 5S 0.00000 2.01932 0.00000 -0.31229 0.09412
|
||
|
52 6PX 0.00000 0.11231 0.00000 -0.57172 0.52406
|
||
|
53 6PY 0.00000 -0.04178 0.00000 0.16489 -0.18505
|
||
|
54 6PZ 0.43122 0.00000 -0.07233 0.00000 0.00000
|
||
|
55 7PX 0.00000 -0.19481 0.00000 1.01816 -0.76978
|
||
|
56 7PY 0.00000 2.05714 0.00000 -1.07531 0.14544
|
||
|
57 7PZ -0.36503 0.00000 0.06165 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.24811 0.00000 1.60176 -0.47527
|
||
|
59 8PY 0.00000 -0.26313 0.00000 -1.02941 -0.43680
|
||
|
60 8PZ 0.54273 0.00000 -0.25305 0.00000 0.00000
|
||
|
61 9PX 0.00000 -0.12147 0.00000 0.16319 -0.14759
|
||
|
62 9PY 0.00000 0.07045 0.00000 0.04691 0.08228
|
||
|
63 9PZ 0.10033 0.00000 -0.05137 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.06585 0.00000 -0.03019 -0.05654
|
||
|
65 10D+1 0.00926 0.00000 0.00029 0.00000 0.00000
|
||
|
66 10D-1 -0.05382 0.00000 -0.00165 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.11959 0.00000 -0.00058 -0.01705
|
||
|
68 10D-2 0.00000 -0.00268 0.00000 0.06269 -0.10482
|
||
|
69 11D 0 0.00000 -0.24360 0.00000 -0.02781 -0.11545
|
||
|
70 11D+1 0.14614 0.00000 -0.01727 0.00000 0.00000
|
||
|
71 11D-1 0.35028 0.00000 0.07111 0.00000 0.00000
|
||
|
72 11D+2 0.00000 -0.31895 0.00000 0.17457 0.04163
|
||
|
73 11D-2 0.00000 0.02064 0.00000 0.18627 -0.57242
|
||
|
74 12D 0 0.00000 0.53289 0.00000 -0.11030 -0.15301
|
||
|
75 12D+1 0.04880 0.00000 0.04743 0.00000 0.00000
|
||
|
76 12D-1 0.11193 0.00000 -0.10890 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.96281 0.00000 0.19922 0.28575
|
||
|
78 12D-2 0.00000 0.15713 0.00000 0.69952 -0.57028
|
||
|
79 13F 0 -0.02013 0.00000 0.01453 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00276 0.00000 -0.00213 -0.05186
|
||
|
81 13F-1 0.00000 -0.09190 0.00000 0.01290 0.03197
|
||
|
82 13F+2 -0.00656 0.00000 0.04047 0.00000 0.00000
|
||
|
83 13F-2 -0.03910 0.00000 0.02911 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00840 0.00000 -0.02275 -0.09345
|
||
|
85 13F-3 0.00000 -0.13685 0.00000 0.05137 0.00345
|
||
|
86 14F 0 -0.06670 0.00000 -0.14606 0.00000 0.00000
|
||
|
87 14F+1 0.00000 -0.07033 0.00000 0.00989 0.19669
|
||
|
88 14F-1 0.00000 0.36373 0.00000 -0.17340 -0.14975
|
||
|
89 14F+2 -0.12199 0.00000 -0.00055 0.00000 0.00000
|
||
|
90 14F-2 0.27697 0.00000 -0.08778 0.00000 0.00000
|
||
|
91 14F+3 0.00000 -0.10901 0.00000 -0.07370 0.54846
|
||
|
92 14F-3 0.00000 0.47960 0.00000 -0.02579 0.18009
|
||
|
93 3 H 1S 0.00000 0.04538 0.00000 0.07788 0.16505
|
||
|
94 2S 0.00000 -2.49873 0.00000 0.77520 -0.19157
|
||
|
95 3S 0.00000 -3.57090 0.00000 -2.44954 -1.58230
|
||
|
96 4S 0.00000 -0.01871 0.00000 -0.11015 -0.00367
|
||
|
97 5PX 0.00000 0.30610 0.00000 0.59580 0.41524
|
||
|
98 5PY 0.00000 0.40248 0.00000 1.12083 -0.02476
|
||
|
99 5PZ -0.10983 0.00000 -1.29789 0.00000 0.00000
|
||
|
100 6PX 0.00000 -1.37782 0.00000 -1.22301 -1.15481
|
||
|
101 6PY 0.00000 -0.22575 0.00000 -3.29961 -1.51353
|
||
|
102 6PZ 0.31619 0.00000 3.01016 0.00000 0.00000
|
||
|
103 7PX 0.00000 -1.02282 0.00000 -0.97736 -0.40750
|
||
|
104 7PY 0.00000 0.43254 0.00000 -0.66329 0.33588
|
||
|
105 7PZ 0.14931 0.00000 0.86834 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.18736 0.00000 0.10034 -0.12154
|
||
|
107 8D+1 0.52613 0.00000 0.56516 0.00000 0.00000
|
||
|
108 8D-1 0.79216 0.00000 -0.43715 0.00000 0.00000
|
||
|
109 8D+2 0.00000 -0.05200 0.00000 -0.31687 -1.11662
|
||
|
110 8D-2 0.00000 -0.48157 0.00000 0.05157 -0.31011
|
||
|
111 9D 0 0.00000 -0.11800 0.00000 -0.07902 0.08214
|
||
|
112 9D+1 -0.19441 0.00000 0.72524 0.00000 0.00000
|
||
|
113 9D-1 -0.55407 0.00000 -0.47345 0.00000 0.00000
|
||
|
114 9D+2 0.00000 -0.46582 0.00000 -0.87483 -0.22766
|
||
|
115 9D-2 0.00000 0.35056 0.00000 -0.75273 -0.07758
|
||
|
96 97 98 99 100
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.04564 5.16666 5.31243 5.41724 5.60931
|
||
|
1 1 C 1S 0.00000 0.00000 0.30787 0.11508 -0.04033
|
||
|
2 2S 0.00000 0.00000 0.25207 -0.61746 -0.02967
|
||
|
3 3S 0.00000 0.00000 -0.83340 -1.10041 0.23723
|
||
|
4 4S 0.00000 0.00000 -0.45025 -0.63290 -2.24405
|
||
|
5 5S 0.00000 0.00000 0.23300 -0.38119 -0.37806
|
||
|
6 6PX 0.00000 0.00000 0.09701 0.32102 0.16075
|
||
|
7 6PY 0.00000 0.00000 0.26604 -0.04644 -0.18333
|
||
|
8 6PZ 0.10505 -0.25398 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.65605 1.79873 -1.66746
|
||
|
10 7PY 0.00000 0.00000 1.28479 -2.37773 0.39134
|
||
|
11 7PZ -0.53789 2.58668 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.44808 1.11082 -0.20024
|
||
|
13 8PY 0.00000 0.00000 0.40050 -1.01035 -0.85122
|
||
|
14 8PZ 0.52260 0.75880 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.04063 0.13890 -0.02041
|
||
|
16 9PY 0.00000 0.00000 0.02203 -0.08397 -0.06092
|
||
|
17 9PZ 0.04418 0.03857 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.43242 0.11284 -0.07558
|
||
|
19 10D+1 0.47507 -0.07968 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.32920 -0.67783 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.25763 -0.22008 -0.22542
|
||
|
22 10D-2 0.00000 0.00000 0.60626 0.38760 0.23781
|
||
|
23 11D 0 0.00000 0.00000 0.05734 -0.21931 0.44548
|
||
|
24 11D+1 0.17644 0.24253 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.38900 -2.10667 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.14610 -1.27973 -1.09338
|
||
|
27 11D-2 0.00000 0.00000 0.12806 -0.52521 2.36745
|
||
|
28 12D 0 0.00000 0.00000 0.23222 0.06834 0.14603
|
||
|
29 12D+1 -0.22797 0.01479 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.13740 -0.20597 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.00639 -0.19564 -0.04516
|
||
|
32 12D-2 0.00000 0.00000 0.10125 -0.01854 0.62272
|
||
|
33 13F 0 0.57554 -0.72311 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.15679 0.19772 0.19032
|
||
|
35 13F-1 0.00000 0.00000 0.24928 0.04529 -0.29683
|
||
|
36 13F+2 -0.31289 -0.89282 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.82042 -0.13303 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.07621 -0.03486 1.62485
|
||
|
39 13F-3 0.00000 0.00000 -0.29839 0.78394 -0.05446
|
||
|
40 14F 0 -0.04089 -0.07499 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.02126 0.00475 0.01040
|
||
|
42 14F-1 0.00000 0.00000 -0.08847 -0.16912 -0.08533
|
||
|
43 14F+2 0.00767 -0.23217 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.06347 0.11659 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.02344 0.11119 0.72193
|
||
|
46 14F-3 0.00000 0.00000 -0.12378 0.29469 -0.08289
|
||
|
47 2 O 1S 0.00000 0.00000 -0.06753 0.02052 0.02609
|
||
|
48 2S 0.00000 0.00000 -0.16156 -0.49438 0.06045
|
||
|
49 3S 0.00000 0.00000 0.03625 -0.31617 -0.02972
|
||
|
50 4S 0.00000 0.00000 2.37562 -2.40019 -0.21388
|
||
|
51 5S 0.00000 0.00000 -0.03207 -1.00131 0.05196
|
||
|
52 6PX 0.00000 0.00000 -0.22380 0.15248 -0.68898
|
||
|
53 6PY 0.00000 0.00000 -0.70173 -0.19976 0.10282
|
||
|
54 6PZ 0.09182 0.96888 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.40044 -0.32462 1.85162
|
||
|
56 7PY 0.00000 0.00000 1.43487 -0.56697 -0.11527
|
||
|
57 7PZ -0.13531 -1.98989 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 -0.06168 -0.24823 2.44837
|
||
|
59 8PY 0.00000 0.00000 0.65374 -1.13704 0.00637
|
||
|
60 8PZ -0.11423 -2.04342 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.01054 -0.03976 0.31328
|
||
|
62 9PY 0.00000 0.00000 -0.05435 -0.20818 0.01423
|
||
|
63 9PZ -0.00943 -0.24823 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 -0.01776 -0.08023 -0.05541
|
||
|
65 10D+1 -0.00456 -0.00528 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00033 -0.07761 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 -0.04660 -0.06208 0.03062
|
||
|
68 10D-2 0.00000 0.00000 0.01025 -0.03387 0.00364
|
||
|
69 11D 0 0.00000 0.00000 -0.26499 -0.04372 -0.05221
|
||
|
70 11D+1 0.16852 -0.03381 0.00000 0.00000 0.00000
|
||
|
71 11D-1 -0.06661 -1.54961 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 -0.64078 0.30354 0.13526
|
||
|
73 11D-2 0.00000 0.00000 0.30971 -0.14675 1.54571
|
||
|
74 12D 0 0.00000 0.00000 -0.10149 -0.07420 -0.16266
|
||
|
75 12D+1 0.08133 0.00913 0.00000 0.00000 0.00000
|
||
|
76 12D-1 -0.06977 -1.26279 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 -0.13191 0.23545 0.14525
|
||
|
78 12D-2 0.00000 0.00000 0.04674 -0.08849 1.17908
|
||
|
79 13F 0 -0.03050 -0.11191 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.03006 -0.03821 0.04526
|
||
|
81 13F-1 0.00000 0.00000 0.10217 0.17557 -0.00365
|
||
|
82 13F+2 -0.06091 -0.12511 0.00000 0.00000 0.00000
|
||
|
83 13F-2 -0.07290 0.01800 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.15937 -0.01680 0.20993
|
||
|
85 13F-3 0.00000 0.00000 0.19086 0.02385 -0.09474
|
||
|
86 14F 0 -0.03244 0.67984 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 -0.05395 -0.07263 -0.18681
|
||
|
88 14F-1 0.00000 0.00000 -0.19030 -0.27818 -0.11385
|
||
|
89 14F+2 0.13702 0.89510 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.23895 -0.06251 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 -0.32237 0.00835 -0.91431
|
||
|
92 14F-3 0.00000 0.00000 -0.42291 0.13676 0.31050
|
||
|
93 3 H 1S 0.00000 0.00000 0.42481 -1.16494 -0.18894
|
||
|
94 2S 0.00000 0.00000 -0.27701 3.05122 1.68817
|
||
|
95 3S 0.00000 0.00000 -0.85721 2.85964 1.70313
|
||
|
96 4S 0.00000 0.00000 -0.11360 0.19095 0.08585
|
||
|
97 5PX 0.00000 0.00000 0.92350 -0.46389 -0.42379
|
||
|
98 5PY 0.00000 0.00000 -0.53005 0.60832 -0.27904
|
||
|
99 5PZ 0.55151 -0.23381 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00000 -1.10378 2.13999 -0.12161
|
||
|
101 6PY 0.00000 0.00000 0.60734 -2.32415 -1.14789
|
||
|
102 6PZ 0.53204 0.44664 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.00000 -0.62623 0.58850 0.33323
|
||
|
104 7PY 0.00000 0.00000 0.23693 -0.74891 0.01711
|
||
|
105 7PZ -0.50175 0.09572 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 -0.18845 -0.64955 0.08236
|
||
|
107 8D+1 1.09699 -0.17126 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.69016 -0.09189 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.18794 0.27659 -0.89143
|
||
|
110 8D-2 0.00000 0.00000 -0.22228 -0.80625 -0.47340
|
||
|
111 9D 0 0.00000 0.00000 0.37108 -0.30940 0.07081
|
||
|
112 9D+1 -0.14561 0.19683 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.13888 -0.03523 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 -0.32776 -0.08778 -0.05119
|
||
|
115 9D-2 0.00000 0.00000 0.51061 -0.56465 0.02635
|
||
|
101 102 103 104 105
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.23716 6.53576 6.53599 6.82831 6.85684
|
||
|
1 1 C 1S 0.04658 0.01699 0.00000 0.00000 -0.02102
|
||
|
2 2S 0.30898 0.01508 0.00000 0.00000 -0.22782
|
||
|
3 3S 0.58493 -0.03561 0.00000 0.00000 -0.19482
|
||
|
4 4S -0.64258 0.70344 0.00000 0.00000 -0.66322
|
||
|
5 5S 1.00252 0.20101 0.00000 0.00000 -0.20934
|
||
|
6 6PX -0.26356 0.01882 0.00000 0.00000 0.10162
|
||
|
7 6PY 0.16991 -0.00603 0.00000 0.00000 -0.06669
|
||
|
8 6PZ 0.00000 0.00000 0.01769 0.01101 0.00000
|
||
|
9 7PX 5.35940 0.33231 0.00000 0.00000 -1.10794
|
||
|
10 7PY -8.28848 -0.55914 0.00000 0.00000 1.65846
|
||
|
11 7PZ 0.00000 0.00000 -0.07678 -0.13648 0.00000
|
||
|
12 8PX 2.28455 -0.12532 0.00000 0.00000 -0.06930
|
||
|
13 8PY -4.08524 -0.06452 0.00000 0.00000 0.34822
|
||
|
14 8PZ 0.00000 0.00000 -0.13445 -0.03661 0.00000
|
||
|
15 9PX -0.13487 -0.00692 0.00000 0.00000 -0.00755
|
||
|
16 9PY -0.14250 0.00932 0.00000 0.00000 0.02514
|
||
|
17 9PZ 0.00000 0.00000 0.00202 -0.04536 0.00000
|
||
|
18 10D 0 0.12165 0.03959 0.00000 0.00000 0.06291
|
||
|
19 10D+1 0.00000 0.00000 -0.01691 -0.05861 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00343 -0.00769 0.00000
|
||
|
21 10D+2 -1.01016 -0.08357 0.00000 0.00000 0.14736
|
||
|
22 10D-2 0.71477 0.08119 0.00000 0.00000 -0.09255
|
||
|
23 11D 0 0.58481 -0.07972 0.00000 0.00000 -0.57165
|
||
|
24 11D+1 0.00000 0.00000 0.16233 0.57212 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.14974 0.02753 0.00000
|
||
|
26 11D+2 -1.95845 -0.12778 0.00000 0.00000 0.75468
|
||
|
27 11D-2 2.11355 -0.05895 0.00000 0.00000 -0.49457
|
||
|
28 12D 0 0.06721 -0.05527 0.00000 0.00000 -0.10443
|
||
|
29 12D+1 0.00000 0.00000 0.06068 0.15229 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.05085 0.04841 0.00000
|
||
|
31 12D+2 -0.34850 0.00834 0.00000 0.00000 0.12183
|
||
|
32 12D-2 0.45908 -0.08491 0.00000 0.00000 -0.07193
|
||
|
33 13F 0 0.00000 0.00000 -0.04604 0.08570 0.00000
|
||
|
34 13F+1 -0.42420 -0.08679 0.00000 0.00000 0.15047
|
||
|
35 13F-1 0.51681 0.03995 0.00000 0.00000 -0.29767
|
||
|
36 13F+2 0.00000 0.00000 0.01247 0.02032 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.01071 0.26487 0.00000
|
||
|
38 13F+3 -0.41292 -0.02423 0.00000 0.00000 0.14790
|
||
|
39 13F-3 -0.30209 -0.00151 0.00000 0.00000 0.23073
|
||
|
40 14F 0 0.00000 0.00000 0.18818 -0.04264 0.00000
|
||
|
41 14F+1 -0.17393 0.20351 0.00000 0.00000 -0.00342
|
||
|
42 14F-1 0.18442 -0.04764 0.00000 0.00000 0.42774
|
||
|
43 14F+2 0.00000 0.00000 -0.15885 -0.11580 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.10771 -0.56668 0.00000
|
||
|
45 14F+3 0.10942 -0.05375 0.00000 0.00000 -0.27287
|
||
|
46 14F-3 -0.32097 0.08110 0.00000 0.00000 -0.20708
|
||
|
47 2 O 1S 0.11953 0.00923 0.00000 0.00000 -0.04353
|
||
|
48 2S 0.26251 0.00508 0.00000 0.00000 -0.10822
|
||
|
49 3S -0.03108 -0.01561 0.00000 0.00000 0.03905
|
||
|
50 4S -9.08713 -0.74093 0.00000 0.00000 1.81369
|
||
|
51 5S -4.21337 -0.34672 0.00000 0.00000 0.64676
|
||
|
52 6PX 0.04410 0.02389 0.00000 0.00000 0.01207
|
||
|
53 6PY 0.82310 0.03921 0.00000 0.00000 -0.14872
|
||
|
54 6PZ 0.00000 0.00000 0.01568 0.00440 0.00000
|
||
|
55 7PX -0.17401 -0.07088 0.00000 0.00000 -0.02672
|
||
|
56 7PY -2.74173 -0.17410 0.00000 0.00000 0.52965
|
||
|
57 7PZ 0.00000 0.00000 -0.04542 -0.00752 0.00000
|
||
|
58 8PX 0.24134 -0.03451 0.00000 0.00000 -0.21270
|
||
|
59 8PY -5.01136 -0.43637 0.00000 0.00000 1.11150
|
||
|
60 8PZ 0.00000 0.00000 -0.05417 0.01331 0.00000
|
||
|
61 9PX 0.19960 -0.01569 0.00000 0.00000 -0.00820
|
||
|
62 9PY -0.86418 -0.07621 0.00000 0.00000 0.12581
|
||
|
63 9PZ 0.00000 0.00000 -0.01061 0.04809 0.00000
|
||
|
64 10D 0 0.01467 -0.03109 0.00000 0.00000 -0.01394
|
||
|
65 10D+1 0.00000 0.00000 0.02486 -0.05212 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.01860 0.01653 0.00000
|
||
|
67 10D+2 0.03804 0.01721 0.00000 0.00000 -0.06189
|
||
|
68 10D-2 -0.01622 -0.03263 0.00000 0.00000 -0.00875
|
||
|
69 11D 0 0.72602 0.05362 0.00000 0.00000 -0.12502
|
||
|
70 11D+1 0.00000 0.00000 -0.00502 0.01988 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.01544 0.02861 0.00000
|
||
|
72 11D+2 1.11790 0.07255 0.00000 0.00000 -0.18314
|
||
|
73 11D-2 -0.24825 -0.02688 0.00000 0.00000 0.08416
|
||
|
74 12D 0 0.72225 0.04352 0.00000 0.00000 0.29924
|
||
|
75 12D+1 0.00000 0.00000 0.01688 -0.56566 0.00000
|
||
|
76 12D-1 0.00000 0.00000 -0.02660 0.03081 0.00000
|
||
|
77 12D+2 1.18556 0.11552 0.00000 0.00000 -0.58903
|
||
|
78 12D-2 0.12028 -0.00886 0.00000 0.00000 -0.03661
|
||
|
79 13F 0 0.00000 0.00000 0.96592 -0.02959 0.00000
|
||
|
80 13F+1 -0.06012 1.17279 0.00000 0.00000 -0.00371
|
||
|
81 13F-1 -0.31268 -0.01157 0.00000 0.00000 -1.00481
|
||
|
82 13F+2 0.00000 0.00000 -0.72906 -0.00624 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.02205 1.27228 0.00000
|
||
|
84 13F+3 0.08635 -0.27981 0.00000 0.00000 -0.02443
|
||
|
85 13F-3 -0.11262 -0.00384 0.00000 0.00000 0.75347
|
||
|
86 14F 0 0.00000 0.00000 -0.50109 -0.01564 0.00000
|
||
|
87 14F+1 0.08683 -0.60628 0.00000 0.00000 -0.03843
|
||
|
88 14F-1 0.51587 0.02375 0.00000 0.00000 0.62773
|
||
|
89 14F+2 0.00000 0.00000 0.38661 -0.02362 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.00693 -0.88350 0.00000
|
||
|
91 14F+3 0.05680 0.14905 0.00000 0.00000 -0.06745
|
||
|
92 14F-3 0.36766 0.03215 0.00000 0.00000 -0.59441
|
||
|
93 3 H 1S -0.01265 -0.06845 0.00000 0.00000 -0.19237
|
||
|
94 2S 9.58618 0.28575 0.00000 0.00000 -1.59927
|
||
|
95 3S 4.80108 -0.14365 0.00000 0.00000 -0.06192
|
||
|
96 4S -0.06844 -0.03600 0.00000 0.00000 0.02460
|
||
|
97 5PX 0.84803 0.03949 0.00000 0.00000 -0.29540
|
||
|
98 5PY -0.41433 0.00129 0.00000 0.00000 0.14450
|
||
|
99 5PZ 0.00000 0.00000 -0.04793 0.09048 0.00000
|
||
|
100 6PX 3.95405 0.31105 0.00000 0.00000 -0.46616
|
||
|
101 6PY -2.81665 -0.23005 0.00000 0.00000 0.67555
|
||
|
102 6PZ 0.00000 0.00000 0.33254 -0.01099 0.00000
|
||
|
103 7PX 1.18562 0.00198 0.00000 0.00000 0.07020
|
||
|
104 7PY -0.89261 -0.05503 0.00000 0.00000 0.00909
|
||
|
105 7PZ 0.00000 0.00000 0.10698 0.07060 0.00000
|
||
|
106 8D 0 -0.60597 -0.07372 0.00000 0.00000 0.07207
|
||
|
107 8D+1 0.00000 0.00000 0.03459 0.10594 0.00000
|
||
|
108 8D-1 0.00000 0.00000 -0.03022 -0.08109 0.00000
|
||
|
109 8D+2 0.51118 0.03484 0.00000 0.00000 -0.08085
|
||
|
110 8D-2 -0.90333 -0.10592 0.00000 0.00000 0.09421
|
||
|
111 9D 0 -0.28628 0.01689 0.00000 0.00000 -0.01793
|
||
|
112 9D+1 0.00000 0.00000 0.03131 -0.04524 0.00000
|
||
|
113 9D-1 0.00000 0.00000 -0.04626 -0.15913 0.00000
|
||
|
114 9D+2 0.13749 -0.02272 0.00000 0.00000 0.00671
|
||
|
115 9D-2 -0.55386 -0.07055 0.00000 0.00000 0.03608
|
||
|
106 107 108 109 110
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.08189 7.11128 7.13155 7.25776 7.32293
|
||
|
1 1 C 1S 0.00000 0.00000 0.04961 0.08285 0.10257
|
||
|
2 2S 0.00000 0.00000 -0.10689 -0.20061 -0.12769
|
||
|
3 3S 0.00000 0.00000 -0.11159 -0.14198 -0.25346
|
||
|
4 4S 0.00000 0.00000 -1.49498 -0.40596 0.77844
|
||
|
5 5S 0.00000 0.00000 -0.63825 -0.12263 -0.09102
|
||
|
6 6PX 0.00000 0.00000 0.01852 0.03130 0.07040
|
||
|
7 6PY 0.00000 0.00000 0.12916 0.29403 0.10956
|
||
|
8 6PZ 0.03110 -0.00806 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.51138 -0.53461 -0.81922
|
||
|
10 7PY 0.00000 0.00000 1.30538 1.13562 1.88897
|
||
|
11 7PZ -0.22480 0.03615 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.68838 -1.21253 -0.21926
|
||
|
13 8PY 0.00000 0.00000 0.01500 1.74616 0.97345
|
||
|
14 8PZ -0.52746 0.28443 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.13601 -0.06607 0.08930
|
||
|
16 9PY 0.00000 0.00000 -0.06104 0.14559 0.04554
|
||
|
17 9PZ -0.03862 0.02018 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.11932 0.22545 0.26928
|
||
|
19 10D+1 0.02508 0.01116 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.46928 -0.00964 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.33207 0.58836 0.44335
|
||
|
22 10D-2 0.00000 0.00000 0.01416 -0.33952 0.41715
|
||
|
23 11D 0 0.00000 0.00000 -0.13581 0.04006 -0.12992
|
||
|
24 11D+1 -0.13280 0.14624 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.47823 0.05296 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.59518 -0.03549 -0.48514
|
||
|
27 11D-2 0.00000 0.00000 -0.37884 -0.00432 -0.47553
|
||
|
28 12D 0 0.00000 0.00000 0.22313 0.04190 -0.02215
|
||
|
29 12D+1 -0.02311 -0.23476 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.24542 0.14760 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.10150 0.30983 -0.00745
|
||
|
32 12D-2 0.00000 0.00000 0.07433 -0.03242 -0.26178
|
||
|
33 13F 0 -0.32732 0.00627 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.05522 -0.04827 0.14090
|
||
|
35 13F-1 0.00000 0.00000 -0.02236 -0.13108 -0.24558
|
||
|
36 13F+2 -0.43879 -0.00072 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.00784 -0.08920 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00297 -0.47540 0.80487
|
||
|
39 13F-3 0.00000 0.00000 -0.16704 -0.07354 -0.15808
|
||
|
40 14F 0 0.08229 -0.08702 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.08220 0.04090 0.05241
|
||
|
42 14F-1 0.00000 0.00000 0.21932 0.02178 -0.08354
|
||
|
43 14F+2 0.20092 -0.04962 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.07355 -0.23033 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.32949 0.34190 0.29254
|
||
|
46 14F-3 0.00000 0.00000 0.02351 0.32888 0.45520
|
||
|
47 2 O 1S 0.00000 0.00000 -0.10606 -0.14197 -0.10290
|
||
|
48 2S 0.00000 0.00000 -0.20793 -0.35900 -0.26933
|
||
|
49 3S 0.00000 0.00000 0.17153 0.16040 0.08668
|
||
|
50 4S 0.00000 0.00000 1.94659 2.31891 1.62961
|
||
|
51 5S 0.00000 0.00000 0.76666 1.07781 0.60619
|
||
|
52 6PX 0.00000 0.00000 0.00938 0.12296 -0.23213
|
||
|
53 6PY 0.00000 0.00000 -0.15815 -0.28348 -0.22831
|
||
|
54 6PZ 0.16181 0.01644 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 -0.04869 -0.38368 0.75646
|
||
|
56 7PY 0.00000 0.00000 0.67493 1.00129 0.91483
|
||
|
57 7PZ -0.47297 -0.04442 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 -0.62802 0.89296 -0.22481
|
||
|
59 8PY 0.00000 0.00000 1.09033 0.45758 0.75882
|
||
|
60 8PZ 1.00066 -0.01219 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 -0.10008 0.14101 -0.22114
|
||
|
62 9PY 0.00000 0.00000 0.17353 0.07455 0.09003
|
||
|
63 9PZ 0.23070 0.04186 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 -1.03420 0.11978 0.24500
|
||
|
65 10D+1 -0.01727 1.22158 0.00000 0.00000 0.00000
|
||
|
66 10D-1 -0.19842 0.01028 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.43761 -0.32564 -0.39991
|
||
|
68 10D-2 0.00000 0.00000 0.07965 -0.22055 -0.00684
|
||
|
69 11D 0 0.00000 0.00000 0.61665 -0.42435 -0.54832
|
||
|
70 11D+1 0.01116 -0.94711 0.00000 0.00000 0.00000
|
||
|
71 11D-1 -0.23951 -0.01371 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 -0.70525 -0.25162 -0.16407
|
||
|
73 11D-2 0.00000 0.00000 -0.06776 -0.15108 0.63234
|
||
|
74 12D 0 0.00000 0.00000 -0.32411 0.16203 -0.07936
|
||
|
75 12D+1 -0.04064 0.24888 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.62644 -0.00178 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 -0.06538 0.23451 0.03060
|
||
|
78 12D-2 0.00000 0.00000 -0.28735 0.51202 -0.34226
|
||
|
79 13F 0 0.78627 -0.01326 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 -0.06973 0.19975 -0.23216
|
||
|
81 13F-1 0.00000 0.00000 -0.29581 -0.53087 -0.36233
|
||
|
82 13F+2 1.04504 0.03252 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.02292 0.07633 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 -0.15684 0.79408 -1.00237
|
||
|
85 13F-3 0.00000 0.00000 -0.36433 -0.78438 -0.60485
|
||
|
86 14F 0 -0.40085 0.01256 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.05007 -0.11279 0.08551
|
||
|
88 14F-1 0.00000 0.00000 0.21332 0.22405 0.02201
|
||
|
89 14F+2 -0.54175 -0.02854 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.02680 -0.18839 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.11471 -0.41980 0.36767
|
||
|
92 14F-3 0.00000 0.00000 0.02637 0.44267 0.39241
|
||
|
93 3 H 1S 0.00000 0.00000 0.08970 -0.02517 0.00307
|
||
|
94 2S 0.00000 0.00000 -0.84354 -0.90934 -1.79576
|
||
|
95 3S 0.00000 0.00000 0.51720 -1.35814 -1.21793
|
||
|
96 4S 0.00000 0.00000 0.13912 -0.05302 -0.00173
|
||
|
97 5PX 0.00000 0.00000 0.00848 -0.00006 -0.05813
|
||
|
98 5PY 0.00000 0.00000 -0.09048 0.25992 -0.14886
|
||
|
99 5PZ 0.06176 0.01077 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00000 -0.36736 -0.38225 -1.09255
|
||
|
101 6PY 0.00000 0.00000 0.85341 -0.21914 -0.15074
|
||
|
102 6PZ -0.26726 -0.15818 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.00000 -0.11980 -0.23927 -0.40705
|
||
|
104 7PY 0.00000 0.00000 0.19257 0.05876 0.07742
|
||
|
105 7PZ -0.10685 -0.31878 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 0.05845 0.03291 0.05909
|
||
|
107 8D+1 -0.03207 -0.02802 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.06833 -0.01908 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.06885 0.08361 -0.32468
|
||
|
110 8D-2 0.00000 0.00000 0.09982 0.17087 -0.13499
|
||
|
111 9D 0 0.00000 0.00000 0.08566 -0.10104 0.05103
|
||
|
112 9D+1 -0.11433 -0.09139 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.12360 -0.06815 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.06595 -0.19741 -0.23082
|
||
|
115 9D-2 0.00000 0.00000 0.25541 0.01213 0.12926
|
||
|
111 112 113 114 115
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.48934 7.61159 7.65177 14.42637 14.92866
|
||
|
1 1 C 1S 0.00000 -0.05707 0.04138 2.44625 -0.48517
|
||
|
2 2S 0.00000 -0.06669 -0.59998 12.76262 -2.30731
|
||
|
3 3S 0.00000 0.14034 -0.98539 -1.41829 1.78654
|
||
|
4 4S 0.00000 -1.10533 -0.47631 14.75975 -5.26190
|
||
|
5 5S 0.00000 -0.43013 -0.61456 3.00766 -0.71464
|
||
|
6 6PX 0.00000 0.07839 0.07370 0.19832 -0.06583
|
||
|
7 6PY 0.00000 0.00507 0.48553 -0.33621 -0.32276
|
||
|
8 6PZ 0.09060 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 -1.83961 -0.89282 -4.69389 0.70482
|
||
|
10 7PY 0.00000 -0.11303 1.92375 -1.48005 3.08739
|
||
|
11 7PZ -1.56275 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -1.43588 -0.16439 -2.87357 0.62281
|
||
|
13 8PY 0.00000 -0.06219 1.23505 0.48150 1.72964
|
||
|
14 8PZ -0.72080 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.03452 0.08047 -0.23213 -0.02540
|
||
|
16 9PY 0.00000 -0.06278 0.15839 0.02052 0.08492
|
||
|
17 9PZ 0.06272 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.09257 0.04910 -0.66616 0.43376
|
||
|
19 10D+1 0.02108 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.32688 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.04923 0.23491 -0.40590 0.57632
|
||
|
22 10D-2 0.00000 0.24287 -0.07109 -0.39480 0.05109
|
||
|
23 11D 0 0.00000 0.18673 -0.26009 -1.38311 1.87345
|
||
|
24 11D+1 -0.12900 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 1.56864 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.20647 0.16703 0.59821 3.42746
|
||
|
27 11D-2 0.00000 2.23178 -0.61556 -1.72079 0.83639
|
||
|
28 12D 0 0.00000 0.11494 0.04607 -0.03139 0.29206
|
||
|
29 12D+1 -0.03201 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.30805 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.34946 -0.00061 0.53486 0.58607
|
||
|
32 12D-2 0.00000 0.81294 -0.08575 -0.33996 0.13866
|
||
|
33 13F 0 0.21279 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.09131 0.07800 0.27107 -0.06008
|
||
|
35 13F-1 0.00000 0.03884 0.08054 0.00393 -0.51414
|
||
|
36 13F+2 0.28139 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00466 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.33803 0.08224 0.15468 -0.09966
|
||
|
39 13F-3 0.00000 0.02424 0.33229 0.58124 -0.91048
|
||
|
40 14F 0 0.22157 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.11918 0.04717 0.14807 -0.05500
|
||
|
42 14F-1 0.00000 0.01582 -0.08579 -0.29109 -0.31578
|
||
|
43 14F+2 0.38602 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.09543 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.51582 0.01299 -0.17163 -0.52417
|
||
|
46 14F-3 0.00000 -0.38810 0.00270 -0.21511 -1.06333
|
||
|
47 2 O 1S 0.00000 0.00200 0.15376 0.43062 1.76102
|
||
|
48 2S 0.00000 0.03941 0.00659 1.76209 6.85683
|
||
|
49 3S 0.00000 0.03686 -0.60970 -0.29574 -2.48612
|
||
|
50 4S 0.00000 0.65308 2.93735 -8.84840 2.63378
|
||
|
51 5S 0.00000 0.81467 1.65532 -4.74767 0.94673
|
||
|
52 6PX 0.00000 -0.26685 -0.01356 -0.01887 0.00873
|
||
|
53 6PY 0.00000 0.02620 -0.43965 0.30990 -0.43056
|
||
|
54 6PZ -0.25214 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.77984 0.04862 0.04823 -0.07129
|
||
|
56 7PY 0.00000 -0.07591 0.82440 -1.44826 3.47605
|
||
|
57 7PZ 0.72039 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 2.81193 -0.28976 -0.08235 -0.16455
|
||
|
59 8PY 0.00000 0.22554 2.11378 -7.14047 -1.20953
|
||
|
60 8PZ 2.01434 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.24243 -0.08744 -0.07824 0.01076
|
||
|
62 9PY 0.00000 0.20039 0.12772 -1.16041 -0.13020
|
||
|
63 9PZ 0.03687 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 -0.06795 0.59444 -0.08377 -0.21825
|
||
|
65 10D+1 0.01332 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 -1.26867 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.12402 1.04719 -0.10836 -0.28916
|
||
|
68 10D-2 0.00000 -1.27319 0.03523 -0.04387 -0.02327
|
||
|
69 11D 0 0.00000 0.12196 -0.81586 0.77906 -0.13353
|
||
|
70 11D+1 -0.01314 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 1.74804 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 -0.06501 -1.39729 1.28664 -0.51232
|
||
|
73 11D-2 0.00000 1.88690 0.00631 0.23361 0.00722
|
||
|
74 12D 0 0.00000 -0.01740 -0.14818 1.24210 0.81929
|
||
|
75 12D+1 -0.02727 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.56392 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 -0.10248 -0.20400 1.91217 1.03662
|
||
|
78 12D-2 0.00000 0.83103 -0.16965 -0.04160 -0.00070
|
||
|
79 13F 0 -0.13131 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 -0.06763 -0.01388 -0.00849 0.00355
|
||
|
81 13F-1 0.00000 0.07997 -0.22890 0.02712 -0.23742
|
||
|
82 13F+2 -0.13832 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.01636 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 -0.12290 -0.06527 -0.00978 0.02487
|
||
|
85 13F-3 0.00000 0.12042 -0.23514 0.11043 -0.26602
|
||
|
86 14F 0 -0.30169 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 -0.11899 0.00221 -0.05492 -0.00528
|
||
|
88 14F-1 0.00000 -0.02578 -0.18948 0.49066 0.46419
|
||
|
89 14F+2 -0.42687 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.01744 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 -0.60110 0.05086 -0.14455 -0.03404
|
||
|
92 14F-3 0.00000 -0.13102 -0.23270 0.51540 0.30671
|
||
|
93 3 H 1S 0.00000 0.10586 -0.07823 0.31001 0.14765
|
||
|
94 2S 0.00000 0.80101 -1.77938 -8.26943 2.16649
|
||
|
95 3S 0.00000 -0.22174 -0.99168 -7.46295 1.10885
|
||
|
96 4S 0.00000 0.07512 0.04033 -0.66871 0.10388
|
||
|
97 5PX 0.00000 -0.04060 -0.12228 -0.26050 0.10551
|
||
|
98 5PY 0.00000 -0.02234 0.08069 0.20629 -0.16947
|
||
|
99 5PZ 0.04920 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.11440 -0.84450 -3.86411 1.17570
|
||
|
101 6PY 0.00000 0.14438 0.41715 2.88790 0.52535
|
||
|
102 6PZ -0.27241 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.12625 -0.43943 -1.96485 0.45975
|
||
|
104 7PY 0.00000 0.68072 0.12774 1.53562 0.08226
|
||
|
105 7PZ -0.12028 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.10022 0.02432 0.44434 0.00169
|
||
|
107 8D+1 0.01206 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00561 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.06817 -0.08194 -0.20264 0.17157
|
||
|
110 8D-2 0.00000 0.03425 0.12463 0.71621 -0.12541
|
||
|
111 9D 0 0.00000 0.12399 0.15073 0.51252 0.03835
|
||
|
112 9D+1 -0.12034 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.05917 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.14366 -0.06858 -0.27339 0.40251
|
||
|
115 9D-2 0.00000 0.05858 0.06939 0.77256 0.04248
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99743
|
||
|
2 2S -0.10695 0.25694
|
||
|
3 3S 0.01694 0.06061 0.01621
|
||
|
4 4S -0.06433 0.20588 0.05001 0.19706
|
||
|
5 5S -0.00314 0.01542 0.00386 0.01484 0.00129
|
||
|
6 6PX -0.01235 0.03603 0.01032 0.05386 0.00497
|
||
|
7 6PY -0.00785 0.02585 0.00640 0.06493 0.00463
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.01444 0.04484 0.01322 0.07524 0.00716
|
||
|
10 7PY -0.01619 0.04630 0.01126 0.08618 0.00644
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.01069 0.02243 0.00672 0.03777 0.00459
|
||
|
13 8PY -0.01616 0.04926 0.01189 0.05638 0.00425
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.00202 0.00488 0.00130 0.00631 0.00074
|
||
|
16 9PY -0.00049 0.00161 0.00038 0.00130 0.00010
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00109 -0.00409 -0.00093 -0.00104 -0.00005
|
||
|
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 0.00066 -0.00264 -0.00064 0.00176 0.00008
|
||
|
22 10D-2 -0.00024 0.00042 0.00027 0.00132 0.00055
|
||
|
23 11D 0 0.00305 -0.00780 -0.00173 -0.00365 -0.00018
|
||
|
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 0.00050 0.00008 0.00252 0.00009
|
||
|
27 11D-2 0.00068 0.00117 0.00087 0.00718 0.00151
|
||
|
28 12D 0 0.00010 -0.00118 -0.00027 -0.00173 -0.00008
|
||
|
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 -0.00031 0.00155 0.00032 0.00016 -0.00013
|
||
|
32 12D-2 -0.00148 0.00383 0.00124 0.00679 0.00092
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00019 0.00078 0.00017 0.00032 0.00003
|
||
|
35 13F-1 -0.00013 0.00062 0.00015 -0.00016 -0.00001
|
||
|
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 -0.00022 0.00081 0.00020 0.00058 0.00015
|
||
|
39 13F-3 -0.00089 0.00360 0.00085 0.00138 0.00010
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.00058 0.00161 0.00038 0.00135 0.00010
|
||
|
42 14F-1 0.00047 -0.00153 -0.00036 -0.00072 -0.00005
|
||
|
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 -0.00007 0.00101 0.00032 0.00188 0.00028
|
||
|
46 14F-3 -0.00128 0.00255 0.00057 0.00307 0.00019
|
||
|
47 2 O 1S 0.00535 -0.00725 -0.00115 0.00431 -0.00014
|
||
|
48 2S -0.00991 0.01128 0.00097 -0.01610 0.00091
|
||
|
49 3S -0.00172 0.00082 -0.00028 -0.00565 0.00018
|
||
|
50 4S 0.01268 -0.04623 -0.01222 -0.03366 -0.00099
|
||
|
51 5S -0.00019 -0.00410 -0.00106 0.00639 0.00055
|
||
|
52 6PX 0.00525 -0.01611 -0.00464 -0.01464 -0.00532
|
||
|
53 6PY -0.02477 0.06041 0.01443 0.00504 0.00004
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00683 -0.02064 -0.00592 -0.01877 -0.00677
|
||
|
56 7PY -0.03080 0.07293 0.01737 0.00505 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00769 -0.01982 -0.00555 -0.01903 -0.00543
|
||
|
59 8PY -0.01047 0.01977 0.00481 -0.00720 -0.00072
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00312 -0.00900 -0.00239 -0.01037 -0.00141
|
||
|
62 9PY -0.00019 -0.00062 -0.00012 0.00078 0.00006
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00067 -0.00163 -0.00038 -0.00018 -0.00001
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00124 -0.00312 -0.00074 -0.00061 -0.00005
|
||
|
68 10D-2 -0.00025 0.00068 0.00019 0.00116 0.00003
|
||
|
69 11D 0 0.00170 -0.00308 -0.00070 -0.00005 -0.00002
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00335 -0.00641 -0.00148 -0.00092 -0.00011
|
||
|
73 11D-2 -0.00062 0.00227 0.00062 0.00349 0.00011
|
||
|
74 12D 0 -0.00004 0.00102 0.00022 0.00019 -0.00003
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.00002 0.00131 0.00028 0.00015 -0.00001
|
||
|
78 12D-2 -0.00007 0.00183 0.00054 0.00362 0.00027
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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95 3S 0.00026 0.00006 0.00454 0.01444 0.02113
|
||
|
96 4S 0.00000 0.00001 -0.00054 -0.00036 0.00055
|
||
|
97 5PX 0.00000 0.00003 0.00250 0.00313 -0.00046
|
||
|
98 5PY -0.00002 -0.00001 -0.00202 -0.00268 -0.00037
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX -0.00004 0.00010 -0.00080 -0.00067 -0.00165
|
||
|
101 6PY -0.00002 -0.00005 -0.00015 -0.00094 -0.00090
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00001 0.00002 -0.00551 -0.00629 0.00080
|
||
|
104 7PY -0.00006 -0.00002 0.00208 0.00191 -0.00147
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 -0.00001 -0.00032 -0.00043 0.00001
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 -0.00001 0.00001 0.00013 0.00018 -0.00024
|
||
|
110 8D-2 -0.00001 -0.00001 -0.00065 -0.00093 -0.00012
|
||
|
111 9D 0 0.00001 -0.00002 0.00041 0.00033 0.00014
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 -0.00001 0.00000 -0.00054 -0.00079 -0.00041
|
||
|
115 9D-2 0.00001 -0.00002 0.00068 0.00072 0.00018
|
||
|
96 97 98 99 100
|
||
|
96 4S 0.00003
|
||
|
97 5PX -0.00005 0.00020
|
||
|
98 5PY 0.00003 -0.00012 0.00011
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00001
|
||
|
100 6PX 0.00004 0.00012 0.00008 0.00000 0.00101
|
||
|
101 6PY -0.00005 -0.00003 0.00002 0.00000 -0.00028
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
103 7PX 0.00014 -0.00034 0.00026 0.00000 0.00038
|
||
|
104 7PY -0.00009 0.00014 -0.00005 0.00000 -0.00014
|
||
|
105 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
106 8D 0 0.00000 -0.00003 0.00002 0.00000 -0.00003
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00003 0.00000 0.00000 0.00010
|
||
|
110 8D-2 0.00000 -0.00005 0.00004 0.00000 -0.00004
|
||
|
111 9D 0 -0.00002 0.00000 -0.00004 0.00000 -0.00021
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 -0.00001 0.00003 0.00000 0.00009
|
||
|
115 9D-2 -0.00002 0.00002 -0.00004 0.00000 -0.00021
|
||
|
101 102 103 104 105
|
||
|
101 6PY 0.00022
|
||
|
102 6PZ 0.00000 0.00008
|
||
|
103 7PX -0.00023 0.00000 0.00108
|
||
|
104 7PY 0.00026 0.00000 -0.00061 0.00059
|
||
|
105 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00002
|
||
|
106 8D 0 0.00002 0.00000 0.00003 0.00000 0.00000
|
||
|
107 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
109 8D+2 -0.00001 0.00000 -0.00001 0.00003 0.00000
|
||
|
110 8D-2 0.00004 0.00000 0.00005 0.00002 0.00000
|
||
|
111 9D 0 0.00006 0.00000 -0.00012 0.00002 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
114 9D+2 -0.00001 0.00000 0.00007 -0.00002 0.00000
|
||
|
115 9D-2 0.00006 0.00000 -0.00016 0.00006 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 8D 0 0.00000
|
||
|
107 8D+1 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00000 0.00001
|
||
|
110 8D-2 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
111 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
115 9D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 9D 0 0.00005
|
||
|
112 9D+1 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000
|
||
|
114 9D+2 -0.00002 0.00000 0.00000 0.00002
|
||
|
115 9D-2 0.00005 0.00000 0.00000 -0.00002 0.00006
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99127
|
||
|
2 2S -0.08914 0.20549
|
||
|
3 3S 0.02162 0.04708 0.01266
|
||
|
4 4S -0.04201 0.14137 0.03305 0.11616
|
||
|
5 5S -0.00086 0.00883 0.00213 0.00657 0.00045
|
||
|
6 6PX 0.00571 -0.01616 -0.00340 -0.01159 -0.00172
|
||
|
7 6PY 0.00167 -0.00167 -0.00083 0.03042 0.00110
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.01195 -0.03143 -0.00683 -0.02040 -0.00261
|
||
|
10 7PY -0.00369 0.01018 0.00177 0.04088 0.00181
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00594 -0.02563 -0.00591 -0.02250 -0.00157
|
||
|
13 8PY -0.00931 0.02947 0.00669 0.03157 0.00171
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00007 -0.00116 -0.00029 -0.00126 -0.00003
|
||
|
16 9PY -0.00041 0.00139 0.00032 0.00102 0.00007
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00156 -0.00545 -0.00129 -0.00274 -0.00023
|
||
|
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 0.00100 -0.00361 -0.00089 0.00054 -0.00005
|
||
|
22 10D-2 0.00180 -0.00549 -0.00129 -0.00609 -0.00021
|
||
|
23 11D 0 0.00377 -0.00990 -0.00228 -0.00629 -0.00045
|
||
|
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 -0.00012 0.00083 0.00016 0.00294 0.00014
|
||
|
27 11D-2 0.00671 -0.01625 -0.00371 -0.01467 -0.00072
|
||
|
28 12D 0 0.00017 -0.00138 -0.00032 -0.00199 -0.00010
|
||
|
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 -0.00099 0.00351 0.00083 0.00261 0.00012
|
||
|
32 12D-2 0.00207 -0.00642 -0.00145 -0.00607 -0.00040
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 -0.00026 0.00098 0.00023 0.00057 0.00005
|
||
|
35 13F-1 -0.00017 0.00076 0.00019 0.00001 0.00001
|
||
|
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 0.00008 -0.00004 -0.00002 -0.00049 0.00004
|
||
|
39 13F-3 -0.00105 0.00406 0.00097 0.00197 0.00016
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 -0.00047 0.00130 0.00030 0.00096 0.00006
|
||
|
42 14F-1 0.00054 -0.00174 -0.00041 -0.00098 -0.00007
|
||
|
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 0.00080 -0.00152 -0.00035 -0.00129 -0.00005
|
||
|
46 14F-3 -0.00113 0.00213 0.00046 0.00254 0.00014
|
||
|
47 2 O 1S 0.00638 -0.01022 -0.00193 0.00059 -0.00052
|
||
|
48 2S -0.01282 0.01967 0.00318 -0.00558 0.00199
|
||
|
49 3S -0.00259 0.00333 0.00038 -0.00250 0.00050
|
||
|
50 4S 0.01068 -0.04046 -0.01070 -0.02643 -0.00025
|
||
|
51 5S 0.00154 -0.00909 -0.00237 0.00014 -0.00009
|
||
|
52 6PX -0.00879 0.02445 0.00602 0.03622 -0.00012
|
||
|
53 6PY -0.02859 0.07145 0.01733 0.01888 0.00146
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX -0.01101 0.03093 0.00763 0.04589 -0.00016
|
||
|
56 7PY -0.03555 0.08665 0.02098 0.02225 0.00176
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX -0.00688 0.02227 0.00551 0.03375 -0.00004
|
||
|
59 8PY -0.01280 0.02651 0.00658 0.00126 0.00015
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX -0.00064 0.00187 0.00046 0.00326 -0.00002
|
||
|
62 9PY 0.00016 -0.00163 -0.00039 -0.00049 -0.00007
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00077 -0.00193 -0.00046 -0.00056 -0.00005
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00135 -0.00343 -0.00082 -0.00100 -0.00009
|
||
|
68 10D-2 -0.00008 0.00019 0.00006 0.00055 -0.00004
|
||
|
69 11D 0 0.00191 -0.00368 -0.00085 -0.00080 -0.00010
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00354 -0.00694 -0.00162 -0.00158 -0.00018
|
||
|
73 11D-2 -0.00010 0.00077 0.00022 0.00161 -0.00008
|
||
|
74 12D 0 -0.00032 0.00182 0.00043 0.00119 0.00008
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 -0.00033 0.00220 0.00052 0.00127 0.00011
|
||
|
78 12D-2 0.00086 -0.00086 -0.00016 0.00024 -0.00008
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 -0.00003 0.00006 0.00001 0.00004 0.00001
|
||
|
81 13F-1 0.00029 -0.00091 -0.00022 -0.00029 -0.00003
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00007 -0.00014 -0.00004 -0.00031 0.00002
|
||
|
85 13F-3 0.00044 -0.00133 -0.00032 -0.00035 -0.00004
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00011 -0.00035 -0.00008 -0.00026 -0.00002
|
||
|
88 14F-1 0.00037 -0.00011 -0.00002 0.00029 0.00001
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00003 -0.00042 -0.00011 -0.00048 -0.00001
|
||
|
92 14F-3 0.00071 -0.00061 -0.00013 0.00013 0.00000
|
||
|
93 3 H 1S -0.01990 0.05263 0.01186 0.04972 0.00310
|
||
|
94 2S -0.01779 0.04642 0.01030 0.05340 0.00313
|
||
|
95 3S 0.00474 -0.03486 -0.00844 -0.02378 -0.00148
|
||
|
96 4S 0.00026 -0.00230 -0.00055 -0.00151 -0.00011
|
||
|
97 5PX -0.00166 0.00388 0.00086 0.00394 0.00024
|
||
|
98 5PY 0.00107 -0.00241 -0.00053 -0.00209 -0.00015
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00134 -0.00367 -0.00087 0.00044 -0.00011
|
||
|
101 6PY -0.00161 0.00422 0.00099 0.00192 0.00013
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00321 -0.01334 -0.00314 -0.00999 -0.00063
|
||
|
104 7PY -0.00201 0.00878 0.00209 0.00680 0.00035
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00024 -0.00027 -0.00005 -0.00036 -0.00002
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 -0.00017 0.00022 0.00004 0.00058 0.00001
|
||
|
110 8D-2 0.00034 -0.00022 -0.00003 -0.00048 -0.00004
|
||
|
111 9D 0 -0.00059 0.00156 0.00036 0.00038 0.00007
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00016 -0.00028 -0.00006 -0.00021 -0.00002
|
||
|
115 9D-2 -0.00075 0.00172 0.00039 0.00071 0.00008
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.02898
|
||
|
7 6PY -0.01193 0.05841
|
||
|
8 6PZ 0.00000 0.00000 0.02743
|
||
|
9 7PX 0.03678 -0.01166 0.00000 0.04753
|
||
|
10 7PY -0.01492 0.06313 0.00000 -0.01599 0.06944
|
||
|
11 7PZ 0.00000 0.00000 0.03565 0.00000 0.00000
|
||
|
12 8PX 0.01034 -0.01130 0.00000 0.01387 -0.01421
|
||
|
13 8PY -0.00461 0.01979 0.00000 -0.00651 0.02362
|
||
|
14 8PZ 0.00000 0.00000 0.01589 0.00000 0.00000
|
||
|
15 9PX -0.00078 -0.00041 0.00000 -0.00094 -0.00050
|
||
|
16 9PY -0.00016 0.00011 0.00000 -0.00029 0.00024
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00052 0.00173 0.00000 0.00107 0.00147
|
||
|
19 10D+1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00396 0.00000 0.00000
|
||
|
21 10D+2 -0.00122 0.00577 0.00000 -0.00098 0.00596
|
||
|
22 10D-2 -0.00188 -0.00292 0.00000 -0.00224 -0.00338
|
||
|
23 11D 0 0.00147 0.00070 0.00000 0.00245 0.00008
|
||
|
24 11D+1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00608 0.00000 0.00000
|
||
|
26 11D+2 -0.00147 0.00456 0.00000 -0.00163 0.00497
|
||
|
27 11D-2 -0.00087 -0.00491 0.00000 -0.00046 -0.00625
|
||
|
28 12D 0 0.00082 -0.00203 0.00000 0.00098 -0.00225
|
||
|
29 12D+1 0.00000 0.00000 -0.00069 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
31 12D+2 0.00130 -0.00034 0.00000 0.00138 -0.00011
|
||
|
32 12D-2 0.00247 -0.00352 0.00000 0.00329 -0.00429
|
||
|
33 13F 0 0.00000 0.00000 -0.00078 0.00000 0.00000
|
||
|
34 13F+1 -0.00038 -0.00006 0.00000 -0.00054 0.00001
|
||
|
35 13F-1 0.00022 -0.00100 0.00000 0.00019 -0.00105
|
||
|
36 13F+2 0.00000 0.00000 -0.00114 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
38 13F+3 -0.00134 -0.00023 0.00000 -0.00170 -0.00019
|
||
|
39 13F-3 -0.00017 -0.00152 0.00000 -0.00053 -0.00138
|
||
|
40 14F 0 0.00000 0.00000 -0.00034 0.00000 0.00000
|
||
|
41 14F+1 -0.00022 0.00015 0.00000 -0.00034 0.00025
|
||
|
42 14F-1 0.00019 0.00036 0.00000 0.00035 0.00029
|
||
|
43 14F+2 0.00000 0.00000 -0.00075 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
45 14F+3 -0.00057 -0.00012 0.00000 -0.00064 -0.00019
|
||
|
46 14F-3 -0.00059 0.00198 0.00000 -0.00076 0.00232
|
||
|
47 2 O 1S -0.00136 0.01431 0.00000 0.00207 0.00845
|
||
|
48 2S 0.00326 -0.03299 0.00000 -0.00342 -0.02359
|
||
|
49 3S 0.00088 -0.00814 0.00000 -0.00080 -0.00564
|
||
|
50 4S -0.00023 0.00540 0.00000 -0.00132 0.01182
|
||
|
51 5S -0.00042 0.01155 0.00000 0.00029 0.01267
|
||
|
52 6PX 0.04336 0.01416 0.00000 0.05415 0.01497
|
||
|
53 6PY 0.00623 -0.05720 0.00000 0.00208 -0.06073
|
||
|
54 6PZ 0.00000 0.00000 0.04811 0.00000 0.00000
|
||
|
55 7PX 0.05523 0.01787 0.00000 0.06899 0.01887
|
||
|
56 7PY 0.00770 -0.07048 0.00000 0.00260 -0.07475
|
||
|
57 7PZ 0.00000 0.00000 0.06218 0.00000 0.00000
|
||
|
58 8PX 0.03809 0.01472 0.00000 0.04766 0.01562
|
||
|
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|
||
|
111 9D 0 0.00000 -0.00007 -0.00003 -0.00009 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
115 9D-2 0.00000 -0.00005 -0.00003 -0.00007 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 11D-1 0.00096
|
||
|
72 11D+2 0.00000 0.00083
|
||
|
73 11D-2 0.00000 0.00000 0.00064
|
||
|
74 12D 0 0.00000 -0.00008 0.00006 0.00003
|
||
|
75 12D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00039 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 -0.00012 0.00004 0.00005 0.00000
|
||
|
78 12D-2 0.00000 0.00010 0.00029 0.00001 0.00000
|
||
|
79 13F 0 -0.00009 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00009 0.00000 -0.00001 0.00000
|
||
|
82 13F+2 -0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 -0.00014 -0.00001 0.00000
|
||
|
85 13F-3 0.00000 0.00015 0.00000 -0.00002 0.00000
|
||
|
86 14F 0 -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00007 0.00001 0.00000 0.00000
|
||
|
89 14F+2 -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 -0.00009 -0.00001 0.00000
|
||
|
92 14F-3 0.00000 0.00012 0.00000 -0.00001 0.00000
|
||
|
93 3 H 1S 0.00000 0.00109 -0.00095 0.00026 0.00000
|
||
|
94 2S 0.00000 0.00282 -0.00113 0.00007 0.00000
|
||
|
95 3S 0.00000 0.00133 -0.00048 -0.00040 0.00000
|
||
|
96 4S 0.00000 0.00008 0.00003 -0.00002 0.00000
|
||
|
97 5PX 0.00000 0.00013 -0.00007 0.00002 0.00000
|
||
|
98 5PY 0.00000 -0.00004 0.00013 0.00000 0.00000
|
||
|
99 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00000 0.00063 0.00014 -0.00007 0.00000
|
||
|
101 6PY 0.00000 -0.00035 0.00013 0.00008 0.00000
|
||
|
102 6PZ 0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00000 0.00029 -0.00001 -0.00012 0.00000
|
||
|
104 7PY 0.00000 -0.00024 0.00037 0.00012 0.00000
|
||
|
105 7PZ -0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 -0.00003 0.00002 0.00000 0.00000
|
||
|
107 8D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00006 0.00005 0.00000 0.00000
|
||
|
110 8D-2 0.00000 -0.00007 0.00006 0.00001 0.00000
|
||
|
111 9D 0 0.00000 -0.00016 -0.00009 0.00001 0.00000
|
||
|
112 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
115 9D-2 0.00000 -0.00012 -0.00007 0.00002 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 12D-1 0.00016
|
||
|
77 12D+2 0.00000 0.00008
|
||
|
78 12D-2 0.00000 0.00000 0.00014
|
||
|
79 13F 0 -0.00004 0.00000 0.00000 0.00001
|
||
|
80 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.00002 0.00001 0.00000 0.00000
|
||
|
82 13F+2 -0.00006 0.00000 0.00000 0.00001 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 -0.00001 -0.00006 0.00000 0.00000
|
||
|
85 13F-3 0.00000 -0.00002 0.00002 0.00000 0.00000
|
||
|
86 14F 0 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
89 14F+2 -0.00004 0.00000 0.00000 0.00001 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 -0.00001 -0.00004 0.00000 0.00000
|
||
|
92 14F-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
93 3 H 1S 0.00000 0.00029 -0.00044 0.00000 0.00007
|
||
|
94 2S 0.00000 -0.00002 -0.00032 0.00000 0.00009
|
||
|
95 3S 0.00000 -0.00051 0.00000 0.00000 0.00000
|
||
|
96 4S 0.00000 -0.00004 0.00003 0.00000 0.00000
|
||
|
97 5PX 0.00000 0.00001 -0.00003 0.00000 0.00001
|
||
|
98 5PY 0.00000 -0.00001 0.00006 0.00000 -0.00001
|
||
|
99 5PZ 0.00003 0.00000 0.00000 -0.00001 0.00000
|
||
|
100 6PX 0.00000 -0.00013 0.00014 0.00000 0.00000
|
||
|
101 6PY 0.00000 0.00011 0.00001 0.00000 0.00000
|
||
|
102 6PZ 0.00011 0.00000 0.00000 -0.00003 0.00000
|
||
|
103 7PX 0.00000 -0.00015 0.00006 0.00000 -0.00001
|
||
|
104 7PY 0.00000 0.00015 0.00012 0.00000 -0.00001
|
||
|
105 7PZ -0.00006 0.00000 0.00000 0.00001 0.00000
|
||
|
106 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
107 8D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
110 8D-2 0.00000 0.00001 0.00002 0.00000 0.00000
|
||
|
111 9D 0 0.00000 0.00003 -0.00006 0.00000 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.00004 -0.00005 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 13F-1 0.00001
|
||
|
82 13F+2 0.00000 0.00002
|
||
|
83 13F-2 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00003
|
||
|
85 13F-3 0.00002 0.00000 0.00000 0.00000 0.00003
|
||
|
86 14F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
89 14F+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
92 14F-3 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
93 3 H 1S 0.00007 0.00000 0.00000 0.00024 0.00016
|
||
|
94 2S 0.00026 0.00000 0.00000 0.00029 0.00047
|
||
|
95 3S 0.00018 0.00000 0.00000 0.00010 0.00026
|
||
|
96 4S 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
97 5PX 0.00001 0.00000 0.00000 0.00002 0.00002
|
||
|
98 5PY 0.00000 0.00000 0.00000 -0.00003 -0.00001
|
||
|
99 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
100 6PX 0.00007 0.00000 0.00000 -0.00003 0.00012
|
||
|
101 6PY -0.00004 0.00000 0.00000 -0.00003 -0.00007
|
||
|
102 6PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00004 0.00000 0.00000 0.00000 0.00006
|
||
|
104 7PY -0.00004 0.00000 0.00000 -0.00008 -0.00005
|
||
|
105 7PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00001 0.00000 0.00000 -0.00001 0.00001
|
||
|
110 8D-2 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
||
|
111 9D 0 -0.00002 0.00000 0.00000 0.00002 -0.00003
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 -0.00002 0.00000 0.00000 0.00001 -0.00002
|
||
|
86 87 88 89 90
|
||
|
86 14F 0 0.00000
|
||
|
87 14F+1 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00001
|
||
|
89 14F+2 0.00001 0.00000 0.00000 0.00001
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
93 3 H 1S 0.00000 -0.00011 0.00026 0.00000 0.00000
|
||
|
94 2S 0.00000 -0.00011 0.00042 0.00000 0.00000
|
||
|
95 3S 0.00000 0.00006 0.00002 0.00000 0.00000
|
||
|
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 5PX 0.00000 -0.00001 0.00002 0.00000 0.00000
|
||
|
98 5PY 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
99 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
100 6PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
101 6PY 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
||
|
102 6PZ -0.00002 0.00000 0.00000 -0.00003 0.00000
|
||
|
103 7PX 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
104 7PY 0.00000 -0.00002 0.00001 0.00000 0.00000
|
||
|
105 7PZ 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
110 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
111 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
91 92 93 94 95
|
||
|
91 14F+3 0.00001
|
||
|
92 14F-3 0.00000 0.00002
|
||
|
93 3 H 1S 0.00001 0.00033 0.02982
|
||
|
94 2S 0.00003 0.00061 0.03600 0.04660
|
||
|
95 3S 0.00012 0.00012 -0.00752 -0.00571 0.00648
|
||
|
96 4S 0.00000 0.00001 -0.00066 -0.00057 0.00040
|
||
|
97 5PX 0.00000 0.00003 0.00244 0.00303 -0.00053
|
||
|
98 5PY -0.00001 -0.00001 -0.00148 -0.00177 0.00029
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 6PX -0.00002 0.00009 0.00122 0.00271 0.00080
|
||
|
101 6PY -0.00002 -0.00005 -0.00018 -0.00099 -0.00093
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 7PX 0.00003 0.00001 -0.00430 -0.00427 0.00227
|
||
|
104 7PY -0.00007 -0.00002 0.00184 0.00151 -0.00176
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 -0.00001 -0.00031 -0.00043 0.00001
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 -0.00001 0.00001 0.00030 0.00046 -0.00004
|
||
|
110 8D-2 -0.00001 -0.00001 -0.00058 -0.00082 -0.00004
|
||
|
111 9D 0 0.00001 -0.00002 0.00008 -0.00021 -0.00025
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 -0.00016 -0.00016 0.00005
|
||
|
115 9D-2 0.00001 -0.00002 0.00027 0.00003 -0.00031
|
||
|
96 97 98 99 100
|
||
|
96 4S 0.00003
|
||
|
97 5PX -0.00005 0.00020
|
||
|
98 5PY 0.00003 -0.00012 0.00009
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00001
|
||
|
100 6PX 0.00007 0.00014 -0.00003 0.00000 0.00060
|
||
|
101 6PY -0.00005 -0.00003 0.00002 0.00000 -0.00028
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
103 7PX 0.00016 -0.00033 0.00020 0.00000 0.00014
|
||
|
104 7PY -0.00009 0.00014 -0.00004 0.00000 -0.00009
|
||
|
105 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
106 8D 0 0.00000 -0.00003 0.00002 0.00000 -0.00003
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00003 -0.00001 0.00000 0.00007
|
||
|
110 8D-2 0.00000 -0.00005 0.00003 0.00000 -0.00006
|
||
|
111 9D 0 -0.00002 0.00000 -0.00002 0.00000 -0.00014
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00001 -0.00001 0.00001 0.00000 0.00001
|
||
|
115 9D-2 -0.00003 0.00001 -0.00002 0.00000 -0.00013
|
||
|
101 102 103 104 105
|
||
|
101 6PY 0.00022
|
||
|
102 6PZ 0.00000 0.00008
|
||
|
103 7PX -0.00023 0.00000 0.00093
|
||
|
104 7PY 0.00026 0.00000 -0.00058 0.00059
|
||
|
105 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00002
|
||
|
106 8D 0 0.00002 0.00000 0.00003 0.00000 0.00000
|
||
|
107 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
109 8D+2 -0.00001 0.00000 -0.00003 0.00004 0.00000
|
||
|
110 8D-2 0.00004 0.00000 0.00004 0.00002 0.00000
|
||
|
111 9D 0 0.00005 0.00000 -0.00008 0.00001 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
114 9D+2 -0.00001 0.00000 0.00003 -0.00001 0.00000
|
||
|
115 9D-2 0.00006 0.00000 -0.00011 0.00005 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 8D 0 0.00000
|
||
|
107 8D+1 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00000 0.00001
|
||
|
110 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
111 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 9D 0 0.00004
|
||
|
112 9D+1 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 0.00004 0.00000 0.00000 -0.00001 0.00004
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.98871
|
||
|
2 2S -0.02026 0.46243
|
||
|
3 3S 0.01993 0.08239 0.02887
|
||
|
4 4S -0.01568 0.28991 0.04450 0.31322
|
||
|
5 5S -0.00027 0.01217 0.00163 0.01743 0.00174
|
||
|
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
|
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||
|
99 5PZ 0.00000 0.00000 0.00000 0.00001
|
||
|
100 6PX 0.00000 0.00016 0.00000 0.00000 0.00160
|
||
|
101 6PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
102 6PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
103 7PX 0.00000 -0.00012 0.00000 0.00000 0.00031
|
||
|
104 7PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 6PY 0.00045
|
||
|
102 6PZ 0.00000 0.00016
|
||
|
103 7PX 0.00000 0.00000 0.00201
|
||
|
104 7PY 0.00031 0.00000 0.00000 0.00118
|
||
|
105 7PZ 0.00000 -0.00005 0.00000 0.00000 0.00005
|
||
|
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 8D 0 0.00001
|
||
|
107 8D+1 0.00000 0.00000
|
||
|
108 8D-1 0.00000 0.00000 0.00000
|
||
|
109 8D+2 0.00000 0.00000 0.00000 0.00002
|
||
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 9D 0 0.00010
|
||
|
112 9D+1 0.00000 0.00000
|
||
|
113 9D-1 0.00000 0.00000 0.00000
|
||
|
114 9D+2 0.00000 0.00000 0.00000 0.00002
|
||
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96509 0.98281 0.98228 0.00053
|
||
|
2 2S 0.85928 0.46513 0.39415 0.07098
|
||
|
3 3S 0.18342 0.09871 0.08471 0.01400
|
||
|
4 4S 0.58819 0.33368 0.25451 0.07917
|
||
|
5 5S 0.02904 0.01733 0.01170 0.00563
|
||
|
6 6PX 0.25711 0.18380 0.07331 0.11049
|
||
|
7 6PY 0.32599 0.17818 0.14782 0.03036
|
||
|
8 6PZ 0.13620 0.06810 0.06810 0.00000
|
||
|
9 7PX 0.50227 0.35302 0.14925 0.20377
|
||
|
10 7PY 0.43849 0.24114 0.19735 0.04379
|
||
|
11 7PZ 0.27889 0.13944 0.13944 0.00000
|
||
|
12 8PX 0.17137 0.13590 0.03547 0.10042
|
||
|
13 8PY 0.07771 0.04501 0.03269 0.01232
|
||
|
14 8PZ 0.11040 0.05520 0.05520 0.00000
|
||
|
15 9PX 0.00336 0.00472 -0.00136 0.00608
|
||
|
16 9PY -0.00013 -0.00005 -0.00008 0.00004
|
||
|
17 9PZ -0.00001 -0.00001 -0.00001 0.00000
|
||
|
18 10D 0 0.00364 0.00198 0.00166 0.00033
|
||
|
19 10D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
20 10D-1 0.00910 0.00455 0.00455 0.00000
|
||
|
21 10D+2 0.01091 0.00549 0.00542 0.00007
|
||
|
22 10D-2 0.01578 0.01039 0.00539 0.00499
|
||
|
23 11D 0 0.00586 0.00337 0.00249 0.00088
|
||
|
24 11D+1 0.00005 0.00003 0.00003 0.00000
|
||
|
25 11D-1 0.03096 0.01548 0.01548 0.00000
|
||
|
26 11D+2 0.00684 0.00344 0.00340 0.00005
|
||
|
27 11D-2 0.07388 0.05449 0.01938 0.03511
|
||
|
28 12D 0 0.00105 0.00055 0.00050 0.00005
|
||
|
29 12D+1 0.00006 0.00003 0.00003 0.00000
|
||
|
30 12D-1 -0.00075 -0.00037 -0.00037 0.00000
|
||
|
31 12D+2 -0.00179 -0.00064 -0.00115 0.00051
|
||
|
32 12D-2 0.02187 0.01965 0.00222 0.01744
|
||
|
33 13F 0 0.00145 0.00072 0.00072 0.00000
|
||
|
34 13F+1 0.00037 0.00018 0.00019 0.00000
|
||
|
35 13F-1 0.00079 0.00039 0.00039 0.00000
|
||
|
36 13F+2 0.00268 0.00134 0.00134 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00491 0.00272 0.00219 0.00053
|
||
|
39 13F-3 0.00267 0.00140 0.00127 0.00014
|
||
|
40 14F 0 0.00089 0.00044 0.00044 0.00000
|
||
|
41 14F+1 0.00029 0.00016 0.00014 0.00002
|
||
|
42 14F-1 0.00070 0.00036 0.00034 0.00003
|
||
|
43 14F+2 0.00250 0.00125 0.00125 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00610 0.00430 0.00180 0.00251
|
||
|
46 14F-3 0.00322 0.00155 0.00167 -0.00012
|
||
|
47 2 O 1S 1.96243 0.98122 0.98121 0.00002
|
||
|
48 2S 1.01615 0.50860 0.50755 0.00105
|
||
|
49 3S 0.23819 0.11929 0.11890 0.00039
|
||
|
50 4S 0.59083 0.29465 0.29619 -0.00154
|
||
|
51 5S 0.03389 0.01859 0.01530 0.00328
|
||
|
52 6PX 0.46079 0.26024 0.20056 0.05968
|
||
|
53 6PY 0.42210 0.21328 0.20882 0.00446
|
||
|
54 6PZ 0.35009 0.17504 0.17504 0.00000
|
||
|
55 7PX 0.77214 0.42612 0.34602 0.08010
|
||
|
56 7PY 0.70695 0.35579 0.35116 0.00464
|
||
|
57 7PZ 0.63295 0.31648 0.31648 0.00000
|
||
|
58 8PX 0.44417 0.23044 0.21373 0.01671
|
||
|
59 8PY 0.21182 0.10425 0.10757 -0.00331
|
||
|
60 8PZ 0.40282 0.20141 0.20141 0.00000
|
||
|
61 9PX 0.01541 0.00461 0.01081 -0.00620
|
||
|
62 9PY -0.00060 0.00005 -0.00065 0.00070
|
||
|
63 9PZ 0.01794 0.00897 0.00897 0.00000
|
||
|
64 10D 0 0.00065 0.00033 0.00032 0.00001
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00134 0.00067 0.00067 0.00000
|
||
|
67 10D+2 0.00204 0.00102 0.00102 0.00001
|
||
|
68 10D-2 0.00108 0.00058 0.00050 0.00008
|
||
|
69 11D 0 0.00247 0.00122 0.00125 -0.00003
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.01237 0.00618 0.00618 0.00000
|
||
|
72 11D+2 0.00854 0.00423 0.00431 -0.00008
|
||
|
73 11D-2 0.01013 0.00576 0.00436 0.00140
|
||
|
74 12D 0 -0.00105 -0.00041 -0.00064 0.00023
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00658 0.00329 0.00329 0.00000
|
||
|
77 12D+2 -0.00158 -0.00044 -0.00113 0.00069
|
||
|
78 12D-2 0.01075 0.00814 0.00261 0.00553
|
||
|
79 13F 0 0.00022 0.00011 0.00011 0.00000
|
||
|
80 13F+1 0.00003 0.00002 0.00001 0.00001
|
||
|
81 13F-1 0.00027 0.00014 0.00013 0.00001
|
||
|
82 13F+2 0.00051 0.00025 0.00025 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00070 0.00038 0.00031 0.00007
|
||
|
85 13F-3 0.00057 0.00029 0.00028 0.00000
|
||
|
86 14F 0 0.00034 0.00017 0.00017 0.00000
|
||
|
87 14F+1 -0.00003 -0.00002 -0.00002 0.00000
|
||
|
88 14F-1 -0.00024 -0.00012 -0.00012 0.00000
|
||
|
89 14F+2 0.00094 0.00047 0.00047 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00122 0.00075 0.00047 0.00029
|
||
|
92 14F-3 -0.00015 -0.00009 -0.00006 -0.00003
|
||
|
93 3 H 1S 0.24708 0.13844 0.10865 0.02979
|
||
|
94 2S 0.38884 0.21646 0.17238 0.04408
|
||
|
95 3S -0.08890 -0.04249 -0.04640 0.00391
|
||
|
96 4S -0.00451 -0.00231 -0.00220 -0.00011
|
||
|
97 5PX 0.00538 0.00267 0.00271 -0.00003
|
||
|
98 5PY 0.00252 0.00143 0.00109 0.00033
|
||
|
99 5PZ 0.00032 0.00016 0.00016 0.00000
|
||
|
100 6PX 0.00676 0.00635 0.00041 0.00593
|
||
|
101 6PY -0.00393 -0.00197 -0.00195 -0.00002
|
||
|
102 6PZ 0.00364 0.00182 0.00182 0.00000
|
||
|
103 7PX -0.01514 -0.00470 -0.01044 0.00575
|
||
|
104 7PY -0.00437 -0.00213 -0.00224 0.00011
|
||
|
105 7PZ -0.00307 -0.00154 -0.00154 0.00000
|
||
|
106 8D 0 0.00020 0.00010 0.00010 0.00000
|
||
|
107 8D+1 0.00013 0.00007 0.00007 0.00000
|
||
|
108 8D-1 0.00014 0.00007 0.00007 0.00000
|
||
|
109 8D+2 0.00094 0.00056 0.00038 0.00018
|
||
|
110 8D-2 0.00053 0.00028 0.00025 0.00003
|
||
|
111 9D 0 -0.00156 -0.00052 -0.00104 0.00052
|
||
|
112 9D+1 -0.00014 -0.00007 -0.00007 0.00000
|
||
|
113 9D-1 0.00043 0.00022 0.00022 0.00000
|
||
|
114 9D+2 0.00161 0.00140 0.00022 0.00118
|
||
|
115 9D-2 -0.00343 -0.00167 -0.00176 0.00009
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 5.369827 0.551633 0.209258
|
||
|
2 O 0.551633 7.822732 -0.038580
|
||
|
3 H 0.209258 -0.038580 0.362819
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 0.841707 -0.089017 -0.012605
|
||
|
2 O -0.089017 0.270644 -0.013467
|
||
|
3 H -0.012605 -0.013467 0.117826
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.130718 0.740085
|
||
|
2 O -0.335785 0.168160
|
||
|
3 H 0.466503 0.091754
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.335785 0.831840
|
||
|
2 O -0.335785 0.168160
|
||
|
Electronic spatial extent (au): <R**2>= 50.6256
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= -0.9200 Y= 1.9978 Z= 0.0000 Tot= 2.1995
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.3075 YY= -11.4947 ZZ= -10.9659
|
||
|
XY= -1.0864 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.0515 YY= -0.2387 ZZ= 0.2901
|
||
|
XY= -1.0864 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= -1.3700 YYY= -1.7740 ZZZ= 0.0000 XYY= -1.7429
|
||
|
XXY= -0.3523 XXZ= 0.0000 XZZ= -0.1592 YZZ= -0.5750
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -14.5553 YYYY= -39.8176 ZZZZ= -9.8100 XXXY= 0.8010
|
||
|
XXXZ= 0.0000 YYYX= -0.1024 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -8.8801 XXZZ= -4.2066 YYZZ= -8.1587
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6288
|
||
|
N-N= 2.648830242808D+01 E-N=-3.200548136652D+02 KE= 1.130779659448D+02
|
||
|
Symmetry A' KE= 1.093673751348D+02
|
||
|
Symmetry A" KE= 3.710590810002D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.618291 29.192555
|
||
|
2 O -11.361721 16.028230
|
||
|
3 O -1.460307 2.775426
|
||
|
4 O -0.856793 1.831446
|
||
|
5 O -0.708564 2.011660
|
||
|
6 O -0.645822 1.855295
|
||
|
7 O -0.582421 2.019786
|
||
|
8 O -0.381909 1.649170
|
||
|
9 V 0.027584 0.064230
|
||
|
10 V 0.061748 0.334352
|
||
|
11 V 0.076067 0.111230
|
||
|
12 V 0.080816 0.124086
|
||
|
13 V 0.128951 0.250082
|
||
|
14 V 0.132546 0.944350
|
||
|
15 V 0.176964 0.204368
|
||
|
16 V 0.192741 0.292805
|
||
|
17 V 0.205458 0.403114
|
||
|
18 V 0.235015 0.434860
|
||
|
19 V 0.259584 0.444767
|
||
|
20 V 0.265552 0.371946
|
||
|
21 V 0.313227 0.389883
|
||
|
22 V 0.331342 0.415818
|
||
|
23 V 0.345990 0.538195
|
||
|
24 V 0.381391 0.683399
|
||
|
25 V 0.413475 0.594723
|
||
|
26 V 0.421581 0.572531
|
||
|
27 V 0.441351 0.719171
|
||
|
28 V 0.519935 0.989709
|
||
|
29 V 0.529808 1.013465
|
||
|
30 V 0.588578 1.008254
|
||
|
31 V 0.643566 1.165913
|
||
|
32 V 0.726977 1.513271
|
||
|
33 V 0.760477 0.861989
|
||
|
34 V 0.774748 0.910570
|
||
|
35 V 0.828970 1.151407
|
||
|
36 V 0.838664 1.170778
|
||
|
37 V 0.865372 1.262731
|
||
|
38 V 0.873760 1.061813
|
||
|
39 V 0.922183 1.336719
|
||
|
40 V 0.958334 1.076767
|
||
|
41 V 0.965826 1.043389
|
||
|
42 V 1.005179 1.599155
|
||
|
43 V 1.025009 1.851679
|
||
|
44 V 1.040197 1.255447
|
||
|
45 V 1.077218 1.793389
|
||
|
46 V 1.094135 1.537750
|
||
|
47 V 1.188781 1.486092
|
||
|
48 V 1.206462 1.794999
|
||
|
49 V 1.254283 1.854798
|
||
|
50 V 1.288477 1.672245
|
||
|
51 V 1.308905 1.440745
|
||
|
52 V 1.339635 1.694672
|
||
|
53 V 1.406707 2.039850
|
||
|
54 V 1.408939 1.810555
|
||
|
55 V 1.491333 1.925665
|
||
|
56 V 1.508893 1.983324
|
||
|
57 V 1.568194 2.491606
|
||
|
58 V 1.664602 2.314652
|
||
|
59 V 1.843251 2.324867
|
||
|
60 V 1.930312 2.403242
|
||
|
61 V 1.990399 3.215833
|
||
|
62 V 2.198268 2.391335
|
||
|
63 V 2.217306 2.481076
|
||
|
64 V 2.280669 2.768626
|
||
|
65 V 2.283382 2.877236
|
||
|
66 V 2.423525 2.937233
|
||
|
67 V 2.424675 3.236525
|
||
|
68 V 2.471793 3.040400
|
||
|
69 V 2.542466 3.586583
|
||
|
70 V 2.646730 3.738478
|
||
|
71 V 2.681488 3.012835
|
||
|
72 V 2.688141 4.088610
|
||
|
73 V 2.758301 3.593200
|
||
|
74 V 2.840528 3.743833
|
||
|
75 V 3.003533 4.192326
|
||
|
76 V 3.022773 4.810819
|
||
|
77 V 3.241146 4.145062
|
||
|
78 V 3.252328 5.009616
|
||
|
79 V 3.362966 4.347033
|
||
|
80 V 3.428498 3.959893
|
||
|
81 V 3.476285 4.743211
|
||
|
82 V 3.504066 4.365214
|
||
|
83 V 3.525350 4.361056
|
||
|
84 V 3.640702 4.713644
|
||
|
85 V 3.730740 4.499233
|
||
|
86 V 3.864663 4.690717
|
||
|
87 V 3.978302 6.308925
|
||
|
88 V 4.031391 6.054795
|
||
|
89 V 4.099770 5.138381
|
||
|
90 V 4.154002 6.740701
|
||
|
91 V 4.214958 5.292789
|
||
|
92 V 4.565863 6.891348
|
||
|
93 V 4.584798 5.181082
|
||
|
94 V 4.787782 6.664529
|
||
|
95 V 4.963274 6.525232
|
||
|
96 V 5.045641 5.688977
|
||
|
97 V 5.166656 8.319162
|
||
|
98 V 5.312431 8.494799
|
||
|
99 V 5.417245 6.953827
|
||
|
100 V 5.609312 7.423042
|
||
|
101 V 6.237163 8.695138
|
||
|
102 V 6.535756 7.502912
|
||
|
103 V 6.535992 7.493492
|
||
|
104 V 6.828307 7.833389
|
||
|
105 V 6.856841 7.937606
|
||
|
106 V 7.081891 8.320964
|
||
|
107 V 7.111283 9.689333
|
||
|
108 V 7.131553 9.733544
|
||
|
109 V 7.257764 9.203458
|
||
|
110 V 7.322926 9.117420
|
||
|
111 V 7.489343 10.088340
|
||
|
112 V 7.611589 10.228719
|
||
|
113 V 7.651773 10.992571
|
||
|
114 V 14.426370 34.131371
|
||
|
115 V 14.928656 38.934597
|
||
|
Total kinetic energy from orbitals= 1.147271359612D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.37807 425.02579 151.65976 141.77334
|
||
|
2 O(17) 0.02598 -15.74941 -5.61978 -5.25344
|
||
|
3 H(1) 0.05223 233.45995 83.30431 77.87386
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.488595 -0.118412 -0.370182
|
||
|
2 Atom 0.767369 -0.306948 -0.460422
|
||
|
3 Atom 0.026133 0.008950 -0.035083
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.448987 0.000000 0.000000
|
||
|
2 Atom 0.337280 0.000000 0.000000
|
||
|
3 Atom -0.035549 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -0.3702 -49.675 -17.725 -16.570 0.0000 0.0000 1.0000
|
||
|
1 C(13) Bbb -0.3569 -47.886 -17.087 -15.973 -0.4690 0.8832 0.0000
|
||
|
Bcc 0.7270 97.561 34.812 32.543 0.8832 0.4690 0.0000
|
||
|
|
||
|
Baa -0.4604 33.316 11.888 11.113 0.0000 0.0000 1.0000
|
||
|
2 O(17) Bbb -0.4041 29.237 10.433 9.753 -0.2767 0.9610 0.0000
|
||
|
Bcc 0.8645 -62.553 -22.321 -20.865 0.9610 0.2767 0.0000
|
||
|
|
||
|
Baa -0.0351 -18.718 -6.679 -6.244 0.0000 0.0000 1.0000
|
||
|
3 H(1) Bbb -0.0190 -10.154 -3.623 -3.387 0.6185 0.7858 0.0000
|
||
|
Bcc 0.0541 28.872 10.302 9.631 0.7858 -0.6185 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 27.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1O1(2)\LOOS\05-Apr
|
||
|
-2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17
|
||
|
621067\H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2
|
||
|
-A'\HF=-113.2887169\MP2=-113.6700307\MP3=-113.6670391\PUHF=-113.288716
|
||
|
9\PMP2-0=-113.6700307\MP4SDQ=-113.6763265\CCSD=-113.6743553\CCSD(T)=-1
|
||
|
13.6924358\RMSD=3.925e-09\PG=CS [SG(C1H1O1)]\\@
|
||
|
|
||
|
|
||
|
UPON JULIA'S CLOTHES
|
||
|
|
||
|
WHENAS IN SILKS MY JULIA GOES,
|
||
|
THEN, THEN, METHINKS, HOW SWEETLY FLOWS
|
||
|
THAT LIQUEFACTION OF HER CLOTHES.
|
||
|
|
||
|
NEXT, WHEN I CAST MINE EYES, AND SEE
|
||
|
THAT BRAVE VIBRATION, EACH WAY FREE,
|
||
|
O, HOW THAT GLITTERING TAKETH ME!
|
||
|
-- ROBERT HERRICK, 1648
|
||
|
Job cpu time: 0 days 2 hours 29 minutes 40.5 seconds.
|
||
|
File lengths (MBytes): RWF= 407 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 07:32:05 2019.
|