2672 lines
166 KiB
Plaintext
2672 lines
166 KiB
Plaintext
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/43352/Gau-7345.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7346.
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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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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ 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=16,7=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=3/1,4;
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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 15:59:02 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 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 15:59:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 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 15:59:02 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 57 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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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
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0.1596000000D+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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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000
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0.1510000000D+00 0.1000000000D+01
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Atom O2 Shell 10 S 7 bf 24 - 24 0.117825528522 -1.116847539523 0.000000000000
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 11 S 7 bf 25 - 25 0.117825528522 -1.116847539523 0.000000000000
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 12 S 1 bf 26 - 26 0.117825528522 -1.116847539523 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 1 bf 27 - 27 0.117825528522 -1.116847539523 0.000000000000
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 14 P 3 bf 28 - 30 0.117825528522 -1.116847539523 0.000000000000
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 15 P 1 bf 31 - 33 0.117825528522 -1.116847539523 0.000000000000
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 16 P 1 bf 34 - 36 0.117825528522 -1.116847539523 0.000000000000
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 17 D 1 bf 37 - 41 0.117825528522 -1.116847539523 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 42 - 46 0.117825528522 -1.116847539523 0.000000000000
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0.3320000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 -1.649557399306 2.299569308049 0.000000000000
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 20 S 1 bf 48 - 48 -1.649557399306 2.299569308049 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 -1.649557399306 2.299569308049 0.000000000000
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 -1.649557399306 2.299569308049 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 -1.649557399306 2.299569308049 0.000000000000
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0.1410000000D+00 0.1000000000D+01
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There are 43 symmetry adapted cartesian basis functions of A' symmetry.
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There are 16 symmetry adapted cartesian basis functions of A" symmetry.
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There are 39 symmetry adapted basis functions of A' symmetry.
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There are 16 symmetry adapted basis functions of A" symmetry.
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55 basis functions, 97 primitive gaussians, 59 cartesian basis functions
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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
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 55 RedAO= T EigKep= 1.44D-03 NBF= 39 16
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NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16
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Leave Link 302 at Fri Apr 5 15:59:03 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 15:59:03 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -113.260703954233
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A')
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Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
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(A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
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(A") (A') (A') (A') (A") (A') (A") (A') (A') (A")
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(A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
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(A') (A') (A") (A') (A") (A') (A')
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The electronic state of the initial guess is 2-A'.
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Leave Link 401 at Fri Apr 5 15:59:03 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2110473.
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IVT= 29812 IEndB= 29812 NGot= 33554432 MDV= 32290854
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LenX= 32290854 LenY= 32286932
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -113.224164303914
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DIIS: error= 2.54D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -113.224164303914 IErMin= 1 ErrMin= 2.54D-02
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ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-02 BMatP= 6.96D-02
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IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.133 Goal= None Shift= 0.000
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GapD= 0.133 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=5.78D-03 MaxDP=8.20D-02 OVMax= 7.87D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -113.241272236186 Delta-E= -0.017107932272 Rises=F Damp=T
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DIIS: error= 1.71D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -113.241272236186 IErMin= 2 ErrMin= 1.71D-02
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ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 6.96D-02
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IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01
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Coeff-Com: -0.468D+00 0.147D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.388D+00 0.139D+01
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Gap= 0.129 Goal= None Shift= 0.000
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RMSDP=4.31D-03 MaxDP=4.93D-02 DE=-1.71D-02 OVMax= 7.51D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -113.257339533618 Delta-E= -0.016067297431 Rises=F Damp=F
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DIIS: error= 8.86D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -113.257339533618 IErMin= 3 ErrMin= 8.86D-03
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ErrMax= 8.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 1.40D-02
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|
IDIUse=3 WtCom= 9.11D-01 WtEn= 8.86D-02
|
|
Coeff-Com: -0.356D+00 0.670D+00 0.686D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.324D+00 0.611D+00 0.713D+00
|
|
Gap= 0.132 Goal= None Shift= 0.000
|
|
RMSDP=2.87D-03 MaxDP=4.71D-02 DE=-1.61D-02 OVMax= 4.99D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -113.260987494496 Delta-E= -0.003647960878 Rises=F Damp=F
|
|
DIIS: error= 1.01D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.260987494496 IErMin= 4 ErrMin= 1.01D-03
|
|
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.68D-03
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
|
|
Coeff-Com: -0.735D-01 0.122D+00 0.112D+00 0.840D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.728D-01 0.121D+00 0.110D+00 0.841D+00
|
|
Gap= 0.128 Goal= None Shift= 0.000
|
|
RMSDP=2.09D-03 MaxDP=3.66D-02 DE=-3.65D-03 OVMax= 2.22D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -113.261274526696 Delta-E= -0.000287032200 Rises=F Damp=F
|
|
DIIS: error= 1.05D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.261274526696 IErMin= 4 ErrMin= 1.01D-03
|
|
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 1.03D-04
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
|
|
Coeff-Com: 0.260D-01-0.429D-01-0.174D+00 0.164D+00 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.257D-01-0.424D-01-0.172D+00 0.163D+00 0.103D+01
|
|
Gap= 0.129 Goal= None Shift= 0.000
|
|
RMSDP=1.79D-03 MaxDP=3.07D-02 DE=-2.87D-04 OVMax= 1.81D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -113.261449714086 Delta-E= -0.000175187390 Rises=F Damp=F
|
|
DIIS: error= 6.31D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.261449714086 IErMin= 6 ErrMin= 6.31D-04
|
|
ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.77D-05
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03
|
|
Coeff-Com: 0.216D-01-0.339D-01-0.133D+00 0.223D-01 0.500D+00 0.622D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.214D-01-0.337D-01-0.132D+00 0.221D-01 0.497D+00 0.625D+00
|
|
Gap= 0.129 Goal= None Shift= 0.000
|
|
RMSDP=9.91D-04 MaxDP=1.84D-02 DE=-1.75D-04 OVMax= 8.73D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -113.261502475914 Delta-E= -0.000052761828 Rises=F Damp=F
|
|
DIIS: error= 4.54D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.261502475914 IErMin= 7 ErrMin= 4.54D-04
|
|
ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 2.28D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03
|
|
Coeff-Com: 0.178D-02-0.160D-02-0.315D-01 0.564D-01-0.983D-01 0.272D-01
|
|
Coeff-Com: 0.105D+01
|
|
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: 0.178D-02-0.159D-02-0.313D-01 0.562D-01-0.979D-01 0.271D-01
|
|
Coeff: 0.105D+01
|
|
Gap= 0.129 Goal= None Shift= 0.000
|
|
RMSDP=2.64D-04 MaxDP=4.66D-03 DE=-5.28D-05 OVMax= 3.01D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -113.261532148321 Delta-E= -0.000029672407 Rises=F Damp=F
|
|
DIIS: error= 3.07D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -113.261532148321 IErMin= 8 ErrMin= 3.07D-04
|
|
ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 7.91D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
|
|
Coeff-Com: 0.117D-02-0.158D-02-0.722D-02 0.216D-01-0.592D-01-0.245D+00
|
|
Coeff-Com: -0.157D+00 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 0.100D+01
|
|
Coeff: 0.117D-02-0.158D-02-0.720D-02 0.215D-01-0.590D-01-0.245D+00
|
|
Coeff: -0.156D+00 0.145D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.17D-04 MaxDP=2.15D-03 DE=-2.97D-05 OVMax= 2.18D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -113.261549689211 Delta-E= -0.000017540890 Rises=F Damp=F
|
|
DIIS: error= 1.17D-04 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -113.261549689211 IErMin= 9 ErrMin= 1.17D-04
|
|
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.09D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
|
|
Coeff-Com: 0.249D-02-0.445D-02-0.417D-02-0.203D-01 0.969D-01 0.233D-02
|
|
Coeff-Com: -0.525D+00 0.494D-01 0.140D+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: 0.248D-02-0.445D-02-0.416D-02-0.203D-01 0.968D-01 0.233D-02
|
|
Coeff: -0.524D+00 0.493D-01 0.140D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=6.93D-05 MaxDP=1.50D-03 DE=-1.75D-05 OVMax= 1.49D-03
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -113.261553084611 Delta-E= -0.000003395399 Rises=F Damp=F
|
|
DIIS: error= 2.71D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -113.261553084611 IErMin=10 ErrMin= 2.71D-05
|
|
ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 3.39D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01
|
|
Coeff-Com: 0.448D-01-0.299D+00 0.501D-01 0.111D+01
|
|
Coeff: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01
|
|
Coeff: 0.448D-01-0.299D+00 0.501D-01 0.111D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-05 MaxDP=3.42D-04 DE=-3.40D-06 OVMax= 3.11D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -113.261553201268 Delta-E= -0.000000116657 Rises=F Damp=F
|
|
DIIS: error= 5.53D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -113.261553201268 IErMin=11 ErrMin= 5.53D-06
|
|
ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 6.58D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03
|
|
Coeff-Com: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01
|
|
Coeff: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03
|
|
Coeff: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=9.14D-06 MaxDP=1.54D-04 DE=-1.17D-07 OVMax= 8.22D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -113.261553208520 Delta-E= -0.000000007252 Rises=F Damp=F
|
|
DIIS: error= 1.35D-06 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -113.261553208520 IErMin=12 ErrMin= 1.35D-06
|
|
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.56D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02
|
|
Coeff-Com: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00
|
|
Coeff: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02
|
|
Coeff: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=3.07D-06 MaxDP=5.43D-05 DE=-7.25D-09 OVMax= 3.37D-05
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -113.261553209001 Delta-E= -0.000000000481 Rises=F Damp=F
|
|
DIIS: error= 7.10D-07 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -113.261553209001 IErMin=13 ErrMin= 7.10D-07
|
|
ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 2.38D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03
|
|
Coeff-Com: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00
|
|
Coeff-Com: 0.939D+00
|
|
Coeff: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03
|
|
Coeff: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00
|
|
Coeff: 0.939D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-06 MaxDP=2.01D-05 DE=-4.81D-10 OVMax= 1.33D-05
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -113.261553209058 Delta-E= -0.000000000056 Rises=F Damp=F
|
|
DIIS: error= 2.76D-07 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -113.261553209058 IErMin=14 ErrMin= 2.76D-07
|
|
ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 3.37D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03
|
|
Coeff-Com: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01
|
|
Coeff-Com: 0.266D+00 0.826D+00
|
|
Coeff: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03
|
|
Coeff: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01
|
|
Coeff: 0.266D+00 0.826D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=5.36D-07 MaxDP=9.54D-06 DE=-5.63D-11 OVMax= 5.12D-06
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -113.261553209072 Delta-E= -0.000000000015 Rises=F Damp=F
|
|
DIIS: error= 1.01D-07 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -113.261553209072 IErMin=15 ErrMin= 1.01D-07
|
|
ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 7.31D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04
|
|
Coeff-Com: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01
|
|
Coeff-Com: -0.514D-01 0.103D+00 0.965D+00
|
|
Coeff: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04
|
|
Coeff: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01
|
|
Coeff: -0.514D-01 0.103D+00 0.965D+00
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-07 MaxDP=2.38D-06 DE=-1.46D-11 OVMax= 1.10D-06
|
|
|
|
Cycle 16 Pass 1 IDiag 1:
|
|
E= -113.261553209074 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.30D-08 at cycle 16 NSaved= 16.
|
|
NSaved=16 IEnMin=16 EnMin= -113.261553209074 IErMin=16 ErrMin= 3.30D-08
|
|
ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 7.87D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05
|
|
Coeff-Com: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02
|
|
Coeff-Com: -0.176D-01-0.653D-01-0.588D-01 0.114D+01
|
|
Coeff: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05
|
|
Coeff: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02
|
|
Coeff: -0.176D-01-0.653D-01-0.588D-01 0.114D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=2.03D-08 MaxDP=3.49D-07 DE=-1.76D-12 OVMax= 3.11D-07
|
|
|
|
Cycle 17 Pass 1 IDiag 1:
|
|
E= -113.261553209074 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 3.22D-09 at cycle 17 NSaved= 17.
|
|
NSaved=17 IEnMin=17 EnMin= -113.261553209074 IErMin=17 ErrMin= 3.22D-09
|
|
ErrMax= 3.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-16 BMatP= 6.44D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.67D-15
|
|
Inversion failed. Reducing to 16 matrices.
|
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.81D-15
|
|
Inversion failed. Reducing to 15 matrices.
|
|
Coeff-Com: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04
|
|
Coeff-Com: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02
|
|
Coeff-Com: -0.537D-01-0.253D-01 0.108D+01
|
|
Coeff: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04
|
|
Coeff: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02
|
|
Coeff: -0.537D-01-0.253D-01 0.108D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=3.91D-09 MaxDP=6.90D-08 DE=-3.98D-13 OVMax= 4.33D-08
|
|
|
|
SCF Done: E(ROHF) = -113.261553209 A.U. after 17 cycles
|
|
NFock= 17 Conv=0.39D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.130611042765D+02 PE=-3.199274725353D+02 EE= 6.711651262166D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 15:59:04 2019, MaxMem= 33554432 cpu: 0.6
|
|
(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
|
|
Range of M.O.s used for correlation: 1 55
|
|
NBasis= 55 NAE= 8 NBE= 7 NFC= 0 NFV= 0
|
|
NROrb= 55 NOA= 8 NOB= 7 NVA= 47 NVB= 48
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10070120D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10022408D+02
|
|
|
|
Singles contribution to E2= -0.3099131986D-02
|
|
Leave Link 801 at Fri Apr 5 15:59:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33323245
|
|
LASXX= 307507 LTotXX= 307507 LenRXX= 307507
|
|
LTotAB= 335344 MaxLAS= 778800 LenRXY= 778800
|
|
NonZer= 815760 LenScr= 1769472 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2855779
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 7 LenV= 33323245
|
|
LASXX= 272751 LTotXX= 272751 LenRXX= 681450
|
|
LTotAB= 214200 MaxLAS= 681450 LenRXY= 214200
|
|
NonZer= 713790 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2468514
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1289654308D-01 E2= -0.4261961288D-01
|
|
alpha-beta T2 = 0.7455908993D-01 E2= -0.2336759555D+00
|
|
beta-beta T2 = 0.1448097939D-01 E2= -0.4187301715D-01
|
|
ANorm= 0.1050727638D+01
|
|
E2 = -0.3212677175D+00 EUMP2 = -0.11358282092661D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.11326155321D+03 E(PMP2)= -0.11358282093D+03
|
|
Leave Link 804 at Fri Apr 5 15:59:05 2019, MaxMem= 33554432 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=2055101.
|
|
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= 1540 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= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= 0.53804321D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.8338007D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3157295630
|
|
E3= 0.18056250D-03 EROMP3= -0.11358264036D+03
|
|
E4(SDQ)= -0.10332804D-01 ROMP4(SDQ)= -0.11359297317D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.31562993 E(Corr)= -113.57718314
|
|
NORM(A)= 0.10484508D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 4.1306663D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3155970170
|
|
DE(Corr)= -0.31457775 E(CORR)= -113.57613096 Delta= 1.05D-03
|
|
NORM(A)= 0.10483645D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.3585973D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3212858403
|
|
DE(Corr)= -0.31712860 E(CORR)= -113.57868181 Delta=-2.55D-03
|
|
NORM(A)= 0.10516759D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.3336567D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3362127101
|
|
DE(Corr)= -0.32076382 E(CORR)= -113.58231703 Delta=-3.64D-03
|
|
NORM(A)= 0.10761803D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.1550604D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3290570077
|
|
DE(Corr)= -0.33743067 E(CORR)= -113.59898388 Delta=-1.67D-02
|
|
NORM(A)= 0.10621848D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.8031003D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3299061460
|
|
DE(Corr)= -0.32879472 E(CORR)= -113.59034793 Delta= 8.64D-03
|
|
NORM(A)= 0.10643054D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 4.3316550D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3298871053
|
|
DE(Corr)= -0.32991179 E(CORR)= -113.59146500 Delta=-1.12D-03
|
|
NORM(A)= 0.10644288D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.3319560D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3299003553
|
|
DE(Corr)= -0.32991356 E(CORR)= -113.59146677 Delta=-1.77D-06
|
|
NORM(A)= 0.10644326D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.1129698D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3299013696
|
|
DE(Corr)= -0.32989254 E(CORR)= -113.59144575 Delta= 2.10D-05
|
|
NORM(A)= 0.10644504D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.6812735D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3298996712
|
|
DE(Corr)= -0.32990208 E(CORR)= -113.59145529 Delta=-9.55D-06
|
|
NORM(A)= 0.10644440D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.6732613D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3299001939
|
|
DE(Corr)= -0.32989933 E(CORR)= -113.59145254 Delta= 2.75D-06
|
|
NORM(A)= 0.10644449D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 7.4017655D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3299007994
|
|
DE(Corr)= -0.32990067 E(CORR)= -113.59145388 Delta=-1.34D-06
|
|
NORM(A)= 0.10644456D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.5528064D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3299009968
|
|
DE(Corr)= -0.32990072 E(CORR)= -113.59145393 Delta=-4.23D-08
|
|
NORM(A)= 0.10644468D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.8183736D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3299009991
|
|
DE(Corr)= -0.32990098 E(CORR)= -113.59145418 Delta=-2.59D-07
|
|
NORM(A)= 0.10644474D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 9.0463494D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3299011674
|
|
DE(Corr)= -0.32990112 E(CORR)= -113.59145433 Delta=-1.44D-07
|
|
NORM(A)= 0.10644477D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.0181975D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3299011075
|
|
DE(Corr)= -0.32990110 E(CORR)= -113.59145431 Delta= 1.72D-08
|
|
NORM(A)= 0.10644479D+01
|
|
CI/CC converged in 16 iterations to DelEn= 1.72D-08 Conv= 1.00D-07 ErrA1= 5.02D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.17D-02
|
|
Time for triples= 13.55 seconds.
|
|
T4(CCSD)= -0.14489412D-01
|
|
T5(CCSD)= 0.18171753D-02
|
|
CCSD(T)= -0.11360412655D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 28.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (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')
|
|
The electronic state is 2-A'.
|
|
Alpha occ. eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016
|
|
Alpha occ. eigenvalues -- -0.64624 -0.58310 -0.38088
|
|
Alpha virt. eigenvalues -- 0.03444 0.06784 0.08913 0.09907 0.14785
|
|
Alpha virt. eigenvalues -- 0.16131 0.21996 0.24819 0.25800 0.28658
|
|
Alpha virt. eigenvalues -- 0.33053 0.36345 0.41852 0.47144 0.51039
|
|
Alpha virt. eigenvalues -- 0.51610 0.58240 0.62224 0.65448 0.71557
|
|
Alpha virt. eigenvalues -- 0.79054 0.85219 0.90867 0.97850 1.13725
|
|
Alpha virt. eigenvalues -- 1.15584 1.21563 1.21815 1.40185 1.51290
|
|
Alpha virt. eigenvalues -- 1.54692 1.66366 1.66410 1.79810 1.88095
|
|
Alpha virt. eigenvalues -- 1.95952 2.13632 2.15669 2.18488 2.36466
|
|
Alpha virt. eigenvalues -- 2.71057 3.10393 3.61545 3.61853 3.71001
|
|
Alpha virt. eigenvalues -- 3.76921 4.04827
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016
|
|
1 1 C 1S 0.00016 0.99782 -0.10471 -0.14588 -0.00727
|
|
2 2S 0.00056 0.01988 0.21824 0.32640 0.03937
|
|
3 3S 0.00622 -0.01459 0.10460 0.23998 0.07335
|
|
4 4S 0.00249 -0.00311 0.01100 -0.00060 0.05996
|
|
5 5PX -0.00014 -0.00112 -0.00418 -0.15127 0.19581
|
|
6 5PY -0.00034 -0.00202 -0.20264 0.07079 -0.34389
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00048 0.00489 -0.01674 -0.01954 0.01674
|
|
9 6PY -0.00488 -0.00348 0.01321 0.02371 -0.06504
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.00011 0.00088 -0.00528 -0.00009 -0.00966
|
|
12 7PY -0.00022 -0.00050 0.00261 -0.00504 -0.00277
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00017 -0.00090 -0.01761 -0.00843 -0.00945
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00051 -0.00071 -0.03794 0.00078 -0.03429
|
|
18 8D-2 -0.00017 -0.00054 0.00491 -0.00424 -0.00107
|
|
19 9D 0 -0.00077 0.00105 0.00834 0.00187 0.00082
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00165 0.00039 0.01966 -0.01287 0.01910
|
|
23 9D-2 0.00005 0.00114 0.00065 -0.00166 0.00632
|
|
24 2 O 1S 0.99729 -0.00046 -0.19802 0.09051 0.05425
|
|
25 2S 0.01672 0.00078 0.41415 -0.20335 -0.12163
|
|
26 3S -0.01021 -0.00176 0.39435 -0.30557 -0.25315
|
|
27 4S -0.00406 -0.00041 -0.00471 -0.06503 -0.10889
|
|
28 5PX 0.00001 0.00001 -0.00534 -0.07104 0.16381
|
|
29 5PY 0.00185 0.00058 0.14636 0.26627 0.43921
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX -0.00014 -0.00009 0.00004 -0.04221 0.11085
|
|
32 6PY -0.00341 -0.00277 0.02612 0.13642 0.19635
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00009 -0.00001 0.00070 0.00310 0.00810
|
|
35 7PY -0.00075 -0.00013 -0.01248 -0.00414 -0.00167
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.00026 -0.00019 -0.00975 -0.00505 -0.01050
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 -0.00023 -0.00039 -0.01724 -0.01015 -0.01907
|
|
41 8D-2 -0.00003 -0.00003 -0.00040 -0.00559 0.00961
|
|
42 9D 0 0.00035 0.00089 0.00603 -0.00454 0.00664
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00060 0.00141 0.01033 -0.00666 0.00802
|
|
46 9D-2 -0.00008 -0.00021 0.00136 -0.00575 0.01009
|
|
47 3 H 1S -0.00025 0.00022 0.03256 0.29153 -0.24525
|
|
48 2S 0.00092 0.01320 -0.04035 0.09375 -0.16082
|
|
49 3S -0.00059 0.00109 -0.00329 0.00845 -0.01947
|
|
50 4PX -0.00013 -0.00058 0.00639 0.02480 -0.01779
|
|
51 4PY 0.00026 0.00023 -0.00847 -0.01600 0.00698
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX -0.00001 0.00391 -0.00796 0.00267 -0.02339
|
|
54 5PY -0.00035 -0.00212 0.01295 -0.01618 0.03177
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.64624 -0.58310 -0.38088 0.03444 0.06784
|
|
1 1 C 1S 0.00000 -0.05028 -0.08028 -0.02430 0.00000
|
|
2 2S 0.00000 0.10167 0.20200 0.03627 0.00000
|
|
3 3S 0.00000 0.19318 0.37210 0.62774 0.00000
|
|
4 4S 0.00000 -0.01951 0.05795 3.11379 0.00000
|
|
5 5PX 0.00000 0.18792 0.43531 -0.03864 0.00000
|
|
6 5PY 0.00000 0.20203 0.22789 0.04785 0.00000
|
|
7 5PZ 0.30836 0.00000 0.00000 0.00000 0.18471
|
|
8 6PX 0.00000 0.02602 0.32488 -0.29538 0.00000
|
|
9 6PY 0.00000 0.09108 0.12132 0.04437 0.00000
|
|
10 6PZ 0.13662 0.00000 0.00000 0.00000 0.20739
|
|
11 7PX 0.00000 -0.00837 0.05871 -0.81179 0.00000
|
|
12 7PY 0.00000 -0.00148 0.00870 0.23361 0.00000
|
|
13 7PZ -0.00116 0.00000 0.00000 0.00000 1.23694
|
|
14 8D 0 0.00000 0.00316 0.00942 -0.00067 0.00000
|
|
15 8D+1 -0.00316 0.00000 0.00000 0.00000 0.00004
|
|
16 8D-1 -0.04984 0.00000 0.00000 0.00000 0.02971
|
|
17 8D+2 0.00000 0.01093 0.00654 -0.00347 0.00000
|
|
18 8D-2 0.00000 -0.05311 0.05521 -0.00174 0.00000
|
|
19 9D 0 0.00000 -0.00110 0.00147 -0.07115 0.00000
|
|
20 9D+1 -0.00888 0.00000 0.00000 0.00000 -0.03217
|
|
21 9D-1 0.01097 0.00000 0.00000 0.00000 -0.00659
|
|
22 9D+2 0.00000 0.00327 -0.01596 0.00272 0.00000
|
|
23 9D-2 0.00000 0.00900 0.04623 -0.05014 0.00000
|
|
24 2 O 1S 0.00000 -0.00171 0.01382 -0.00309 0.00000
|
|
25 2S 0.00000 0.00266 -0.03276 0.01545 0.00000
|
|
26 3S 0.00000 0.03526 -0.04708 -0.03613 0.00000
|
|
27 4S 0.00000 0.05528 0.00946 -0.69046 0.00000
|
|
28 5PX 0.00000 0.52841 -0.31948 0.01515 0.00000
|
|
29 5PY 0.00000 -0.13851 -0.08493 -0.02220 0.00000
|
|
30 5PZ 0.51896 0.00000 0.00000 0.00000 -0.21778
|
|
31 6PX 0.00000 0.36489 -0.26289 0.01314 0.00000
|
|
32 6PY 0.00000 -0.06613 -0.05146 -0.06356 0.00000
|
|
33 6PZ 0.36267 0.00000 0.00000 0.00000 -0.18259
|
|
34 7PX 0.00000 0.05000 -0.09808 0.15526 0.00000
|
|
35 7PY 0.00000 0.01055 -0.00446 -0.26275 0.00000
|
|
36 7PZ 0.04400 0.00000 0.00000 0.00000 -0.60293
|
|
37 8D 0 0.00000 0.00362 0.00335 -0.00041 0.00000
|
|
38 8D+1 -0.00035 0.00000 0.00000 0.00000 -0.00098
|
|
39 8D-1 0.02631 0.00000 0.00000 0.00000 0.00372
|
|
40 8D+2 0.00000 0.00619 0.00384 -0.00008 0.00000
|
|
41 8D-2 0.00000 0.01978 0.00429 -0.00216 0.00000
|
|
42 9D 0 0.00000 -0.00115 -0.00139 0.00719 0.00000
|
|
43 9D+1 -0.00005 0.00000 0.00000 0.00000 0.00578
|
|
44 9D-1 0.02803 0.00000 0.00000 0.00000 -0.00660
|
|
45 9D+2 0.00000 -0.00423 -0.00408 0.00478 0.00000
|
|
46 9D-2 0.00000 0.01694 0.00335 0.00733 0.00000
|
|
47 3 H 1S 0.00000 0.09184 -0.23549 0.01582 0.00000
|
|
48 2S 0.00000 -0.00954 -0.14649 -0.81756 0.00000
|
|
49 3S 0.00000 0.01029 -0.01058 -3.06077 0.00000
|
|
50 4PX 0.00000 0.00448 0.00632 0.00707 0.00000
|
|
51 4PY 0.00000 0.00080 0.01413 -0.00184 0.00000
|
|
52 4PZ 0.00925 0.00000 0.00000 0.00000 0.01784
|
|
53 5PX 0.00000 -0.01724 0.00885 -0.17968 0.00000
|
|
54 5PY 0.00000 0.02923 -0.01151 0.12021 0.00000
|
|
55 5PZ -0.00914 0.00000 0.00000 0.00000 -0.01079
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.08913 0.09907 0.14785 0.16131 0.21996
|
|
1 1 C 1S 0.00783 0.01635 0.00000 0.03435 0.01051
|
|
2 2S -0.01014 -0.01576 0.00000 -0.18004 -0.08259
|
|
3 3S -0.34664 -0.33692 0.00000 1.60354 -0.01674
|
|
4 4S -2.05165 -0.39902 0.00000 8.24393 -1.33187
|
|
5 5PX 0.02134 -0.12962 0.00000 0.06108 0.00179
|
|
6 5PY 0.02305 -0.03281 0.00000 -0.13051 0.04022
|
|
7 5PZ 0.00000 0.00000 -0.41879 0.00000 0.00000
|
|
8 6PX -0.25772 0.17410 0.00000 -0.79750 -0.75357
|
|
9 6PY 0.72495 -0.42090 0.00000 -0.07841 1.08753
|
|
10 6PZ 0.00000 0.00000 -0.63496 0.00000 0.00000
|
|
11 7PX -0.14595 1.76589 0.00000 -1.72265 0.35134
|
|
12 7PY 1.77537 0.00973 0.00000 0.93654 -0.53852
|
|
13 7PZ 0.00000 0.00000 0.77311 0.00000 0.00000
|
|
14 8D 0 0.00371 -0.01254 0.00000 -0.00752 0.02460
|
|
15 8D+1 0.00000 0.00000 0.01487 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00962 0.00000 0.00000
|
|
17 8D+2 0.00313 -0.00316 0.00000 -0.01594 0.05157
|
|
18 8D-2 0.00556 0.00877 0.00000 0.00473 0.00620
|
|
19 9D 0 0.03645 0.04543 0.00000 -0.19299 -0.10856
|
|
20 9D+1 0.00000 0.00000 -0.08758 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.02213 0.00000 0.00000
|
|
22 9D+2 0.16988 -0.18198 0.00000 0.00301 -0.01899
|
|
23 9D-2 -0.07469 -0.03468 0.00000 -0.29359 -0.23555
|
|
24 2 O 1S -0.02807 0.00175 0.00000 0.00882 -0.00828
|
|
25 2S 0.04811 0.01860 0.00000 0.00146 -0.01312
|
|
26 3S 0.35890 -0.18159 0.00000 -0.21154 0.24983
|
|
27 4S 2.97473 -0.46112 0.00000 -2.74830 2.22398
|
|
28 5PX -0.00913 -0.00555 0.00000 0.01510 0.01647
|
|
29 5PY -0.02119 0.01409 0.00000 0.04352 -0.07929
|
|
30 5PZ 0.00000 0.00000 0.22489 0.00000 0.00000
|
|
31 6PX -0.01567 -0.00214 0.00000 -0.01610 0.01816
|
|
32 6PY 0.20454 -0.03900 0.00000 -0.14625 0.09263
|
|
33 6PZ 0.00000 0.00000 0.27595 0.00000 0.00000
|
|
34 7PX 0.03609 -0.54566 0.00000 0.08192 -0.32735
|
|
35 7PY 0.41146 -0.27660 0.00000 -1.00361 2.46362
|
|
36 7PZ 0.00000 0.00000 0.15296 0.00000 0.00000
|
|
37 8D 0 -0.00207 0.00157 0.00000 -0.00155 0.00907
|
|
38 8D+1 0.00000 0.00000 -0.00158 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.01445 0.00000 0.00000
|
|
40 8D+2 -0.00270 -0.00025 0.00000 -0.00077 0.01546
|
|
41 8D-2 -0.00024 -0.00198 0.00000 0.00286 0.00169
|
|
42 9D 0 -0.00797 -0.01095 0.00000 0.04022 -0.04552
|
|
43 9D+1 0.00000 0.00000 0.01120 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.01106 0.00000 0.00000
|
|
45 9D+2 -0.01912 0.00769 0.00000 0.03947 -0.07861
|
|
46 9D-2 0.00823 -0.02316 0.00000 0.00410 -0.00208
|
|
47 3 H 1S -0.00864 0.03793 0.00000 -0.05117 -0.02242
|
|
48 2S -0.80251 1.11753 0.00000 -2.93167 -2.45929
|
|
49 3S -0.08990 0.55925 0.00000 -4.31318 0.62006
|
|
50 4PX 0.00753 0.01469 0.00000 -0.02514 -0.00136
|
|
51 4PY 0.00715 -0.00714 0.00000 0.02201 -0.01014
|
|
52 4PZ 0.00000 0.00000 -0.00643 0.00000 0.00000
|
|
53 5PX -0.19407 0.06539 0.00000 -0.67690 -0.83835
|
|
54 5PY 0.12925 -0.24750 0.00000 0.35897 0.28721
|
|
55 5PZ 0.00000 0.00000 -0.28301 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.24819 0.25800 0.28658 0.33053 0.36345
|
|
1 1 C 1S 0.02702 0.00000 0.03701 0.00062 0.00000
|
|
2 2S -0.03041 0.00000 -0.06626 0.02177 0.00000
|
|
3 3S -0.10182 0.00000 -0.12956 -0.95649 0.00000
|
|
4 4S 1.08095 0.00000 -1.54883 -3.56772 0.00000
|
|
5 5PX 0.04569 0.00000 0.28010 0.08111 0.00000
|
|
6 5PY -0.03357 0.00000 -0.06727 -0.03745 0.00000
|
|
7 5PZ 0.00000 0.06863 0.00000 0.00000 -0.14898
|
|
8 6PX -0.39900 0.00000 1.16848 -0.05560 0.00000
|
|
9 6PY -0.43667 0.00000 -0.82522 1.48152 0.00000
|
|
10 6PZ 0.00000 -0.23143 0.00000 0.00000 -0.83678
|
|
11 7PX -1.21482 0.00000 1.38028 0.18944 0.00000
|
|
12 7PY -0.27248 0.00000 -0.91277 1.50832 0.00000
|
|
13 7PZ 0.00000 -1.26152 0.00000 0.00000 -0.35496
|
|
14 8D 0 -0.00740 0.00000 -0.01744 0.04052 0.00000
|
|
15 8D+1 0.00000 0.00043 0.00000 0.00000 -0.01458
|
|
16 8D-1 0.00000 0.01837 0.00000 0.00000 0.02058
|
|
17 8D+2 -0.01382 0.00000 -0.02974 0.07867 0.00000
|
|
18 8D-2 0.01929 0.00000 -0.01507 0.01141 0.00000
|
|
19 9D 0 0.03226 0.00000 -0.15136 0.17971 0.00000
|
|
20 9D+1 0.00000 -0.04696 0.00000 0.00000 -0.13861
|
|
21 9D-1 0.00000 0.36360 0.00000 0.00000 -0.27284
|
|
22 9D+2 0.02405 0.00000 -0.26746 0.50164 0.00000
|
|
23 9D-2 0.50652 0.00000 0.14199 -0.09470 0.00000
|
|
24 2 O 1S -0.00355 0.00000 -0.02002 0.05372 0.00000
|
|
25 2S 0.02031 0.00000 0.08319 -0.18104 0.00000
|
|
26 3S -0.08092 0.00000 -0.21402 0.20199 0.00000
|
|
27 4S -0.67161 0.00000 -1.24882 5.53381 0.00000
|
|
28 5PX -0.17576 0.00000 -0.05967 -0.02280 0.00000
|
|
29 5PY 0.00926 0.00000 0.03065 -0.02957 0.00000
|
|
30 5PZ 0.00000 -0.22116 0.00000 0.00000 0.06123
|
|
31 6PX -0.08339 0.00000 -0.10110 -0.07426 0.00000
|
|
32 6PY -0.08127 0.00000 -0.14352 0.55314 0.00000
|
|
33 6PZ 0.00000 -0.24075 0.00000 0.00000 0.06571
|
|
34 7PX 2.01299 0.00000 -0.94897 0.06844 0.00000
|
|
35 7PY 0.12637 0.00000 -0.04580 0.31299 0.00000
|
|
36 7PZ 0.00000 2.13711 0.00000 0.00000 0.14949
|
|
37 8D 0 0.00427 0.00000 -0.00070 -0.00612 0.00000
|
|
38 8D+1 0.00000 -0.00090 0.00000 0.00000 -0.00621
|
|
39 8D-1 0.00000 -0.02468 0.00000 0.00000 -0.00515
|
|
40 8D+2 0.00397 0.00000 0.00287 -0.00352 0.00000
|
|
41 8D-2 -0.02410 0.00000 0.01800 0.00082 0.00000
|
|
42 9D 0 -0.00982 0.00000 -0.02409 -0.01834 0.00000
|
|
43 9D+1 0.00000 0.00512 0.00000 0.00000 -0.02934
|
|
44 9D-1 0.00000 0.11104 0.00000 0.00000 0.00102
|
|
45 9D+2 -0.00003 0.00000 0.00773 -0.03163 0.00000
|
|
46 9D-2 0.13261 0.00000 -0.03842 0.00822 0.00000
|
|
47 3 H 1S 0.01488 0.00000 0.14651 -0.00814 0.00000
|
|
48 2S 0.49144 0.00000 2.79960 -0.59506 0.00000
|
|
49 3S -0.73366 0.00000 0.83701 0.24708 0.00000
|
|
50 4PX 0.00532 0.00000 0.01044 0.01803 0.00000
|
|
51 4PY 0.01703 0.00000 -0.00942 -0.00790 0.00000
|
|
52 4PZ 0.00000 0.00462 0.00000 0.00000 -0.02547
|
|
53 5PX -0.01845 0.00000 -0.30747 -0.77305 0.00000
|
|
54 5PY 0.41384 0.00000 0.08963 -0.20886 0.00000
|
|
55 5PZ 0.00000 -0.06316 0.00000 0.00000 1.41403
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.41852 0.47144 0.51039 0.51610 0.58240
|
|
1 1 C 1S 0.03606 0.00639 0.00000 0.09749 0.05001
|
|
2 2S -0.04868 0.11227 0.00000 0.01996 0.06768
|
|
3 3S -1.09205 -1.29321 0.00000 -8.09578 -3.39006
|
|
4 4S -4.80941 -1.85168 0.00000 -5.71713 0.45358
|
|
5 5PX 0.06303 0.14476 0.00000 0.01350 0.02639
|
|
6 5PY -0.02133 -0.01981 0.00000 0.00756 -0.16300
|
|
7 5PZ 0.00000 0.00000 -0.26606 0.00000 0.00000
|
|
8 6PX -0.85892 1.67145 0.00000 3.10906 1.85347
|
|
9 6PY 0.88366 -1.54188 0.00000 -1.62196 -2.46831
|
|
10 6PZ 0.00000 0.00000 -0.99354 0.00000 0.00000
|
|
11 7PX 0.96205 1.19587 0.00000 1.10681 -0.11097
|
|
12 7PY -0.18303 -0.31249 0.00000 -0.64306 -0.25605
|
|
13 7PZ 0.00000 0.00000 -0.66538 0.00000 0.00000
|
|
14 8D 0 0.01204 -0.01666 0.00000 0.04158 -0.00058
|
|
15 8D+1 0.00000 0.00000 -0.03351 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00522 0.00000 0.00000
|
|
17 8D+2 -0.00062 -0.00312 0.00000 0.00712 -0.00712
|
|
18 8D-2 0.00371 0.01226 0.00000 0.02872 -0.01010
|
|
19 9D 0 0.37124 1.09946 0.00000 0.05377 0.18795
|
|
20 9D+1 0.00000 0.00000 1.32249 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.24030 0.00000 0.00000
|
|
22 9D+2 0.69768 -0.63676 0.00000 -0.73323 1.32490
|
|
23 9D-2 0.01448 0.20011 0.00000 0.90493 -0.06116
|
|
24 2 O 1S 0.01712 0.00714 0.00000 0.00612 -0.00232
|
|
25 2S -0.08407 0.00129 0.00000 0.00061 -0.04243
|
|
26 3S 0.31641 -0.25361 0.00000 -0.29829 0.48230
|
|
27 4S 5.34207 -1.87618 0.00000 1.84265 -3.21625
|
|
28 5PX -0.03403 0.01552 0.00000 0.08189 -0.04879
|
|
29 5PY 0.06338 -0.10109 0.00000 0.07749 -0.15749
|
|
30 5PZ 0.00000 0.00000 0.10238 0.00000 0.00000
|
|
31 6PX 0.10429 -0.04951 0.00000 0.20467 -0.21078
|
|
32 6PY 0.47969 -0.35058 0.00000 0.47378 -0.51943
|
|
33 6PZ 0.00000 0.00000 0.32771 0.00000 0.00000
|
|
34 7PX -0.85128 -0.30238 0.00000 0.14734 -0.07392
|
|
35 7PY 1.75016 -0.89110 0.00000 0.53956 -1.28004
|
|
36 7PZ 0.00000 0.00000 0.46389 0.00000 0.00000
|
|
37 8D 0 0.00679 0.02063 0.00000 0.00530 -0.00698
|
|
38 8D+1 0.00000 0.00000 0.02214 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.01363 0.00000 0.00000
|
|
40 8D+2 -0.00010 -0.00409 0.00000 0.01279 0.00944
|
|
41 8D-2 0.00674 0.00625 0.00000 -0.00272 0.00795
|
|
42 9D 0 -0.00640 -0.02641 0.00000 -0.09153 0.04193
|
|
43 9D+1 0.00000 0.00000 -0.03603 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00699 0.00000 0.00000
|
|
45 9D+2 -0.04108 0.03737 0.00000 -0.10071 0.08219
|
|
46 9D-2 0.03981 -0.01122 0.00000 0.00642 -0.02993
|
|
47 3 H 1S 0.03066 -0.08474 0.00000 -0.03898 0.11069
|
|
48 2S -0.92402 5.18888 0.00000 10.13827 5.67485
|
|
49 3S 1.51627 0.97294 0.00000 2.20979 0.18125
|
|
50 4PX -0.00198 0.00717 0.00000 0.02055 -0.02797
|
|
51 4PY -0.01755 -0.00022 0.00000 -0.01799 -0.00710
|
|
52 4PZ 0.00000 0.00000 -0.02715 0.00000 0.00000
|
|
53 5PX 0.34146 0.44331 0.00000 3.04952 3.21407
|
|
54 5PY 1.90318 -1.16368 0.00000 -2.43863 -0.75275
|
|
55 5PZ 0.00000 0.00000 1.61888 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.62224 0.65448 0.71557 0.79054 0.85219
|
|
1 1 C 1S 0.00000 -0.03413 0.08401 0.00000 -0.00753
|
|
2 2S 0.00000 0.05328 -0.22110 0.00000 0.00629
|
|
3 3S 0.00000 2.55992 -2.02645 0.00000 -2.27159
|
|
4 4S 0.00000 -0.52083 -3.86194 0.00000 -1.56907
|
|
5 5PX 0.00000 -0.35197 -0.24937 0.00000 -0.69686
|
|
6 5PY 0.00000 -0.07519 -0.15603 0.00000 0.02507
|
|
7 5PZ -0.00157 0.00000 0.00000 -0.85950 0.00000
|
|
8 6PX 0.00000 -1.42985 0.12410 0.00000 4.08613
|
|
9 6PY 0.00000 -1.09451 4.31552 0.00000 -1.40565
|
|
10 6PZ -0.18663 0.00000 0.00000 2.43406 0.00000
|
|
11 7PX 0.00000 0.03611 0.18562 0.00000 1.04829
|
|
12 7PY 0.00000 -0.60029 0.37051 0.00000 -0.32263
|
|
13 7PZ -0.19242 0.00000 0.00000 0.03969 0.00000
|
|
14 8D 0 0.00000 0.03273 -0.00734 0.00000 0.11838
|
|
15 8D+1 0.01133 0.00000 0.00000 -0.00535 0.00000
|
|
16 8D-1 0.00643 0.00000 0.00000 -0.09862 0.00000
|
|
17 8D+2 0.00000 -0.02108 0.04889 0.00000 -0.05458
|
|
18 8D-2 0.00000 0.03939 -0.07168 0.00000 0.05214
|
|
19 9D 0 0.00000 0.15434 0.91466 0.00000 -0.04161
|
|
20 9D+1 -0.84189 0.00000 0.00000 -0.51755 0.00000
|
|
21 9D-1 1.95209 0.00000 0.00000 -0.09880 0.00000
|
|
22 9D+2 0.00000 0.93819 1.24771 0.00000 -1.17966
|
|
23 9D-2 0.00000 1.89806 0.09319 0.00000 -1.14442
|
|
24 2 O 1S 0.00000 0.02263 -0.08974 0.00000 0.02181
|
|
25 2S 0.00000 -0.04586 -0.04749 0.00000 -0.02011
|
|
26 3S 0.00000 -0.22243 3.18684 0.00000 -0.88175
|
|
27 4S 0.00000 -0.59794 4.84447 0.00000 -1.12870
|
|
28 5PX 0.00000 0.20734 -0.00257 0.00000 -0.08192
|
|
29 5PY 0.00000 -0.13808 0.13688 0.00000 -0.04252
|
|
30 5PZ 0.14851 0.00000 0.00000 0.01801 0.00000
|
|
31 6PX 0.00000 1.00392 -0.05475 0.00000 -0.85807
|
|
32 6PY 0.00000 -0.45827 0.96740 0.00000 -0.03928
|
|
33 6PZ 0.94122 0.00000 0.00000 -0.41802 0.00000
|
|
34 7PX 0.00000 0.26223 -0.17103 0.00000 -1.23401
|
|
35 7PY 0.00000 0.06812 0.66415 0.00000 -0.39210
|
|
36 7PZ 0.88553 0.00000 0.00000 -0.68326 0.00000
|
|
37 8D 0 0.00000 0.00164 -0.01448 0.00000 0.01015
|
|
38 8D+1 -0.01170 0.00000 0.00000 -0.00295 0.00000
|
|
39 8D-1 -0.02228 0.00000 0.00000 0.00494 0.00000
|
|
40 8D+2 0.00000 0.00224 -0.02938 0.00000 0.00555
|
|
41 8D-2 0.00000 -0.02208 -0.00153 0.00000 0.01927
|
|
42 9D 0 0.00000 0.04656 0.02734 0.00000 -0.09048
|
|
43 9D+1 -0.00366 0.00000 0.00000 -0.09755 0.00000
|
|
44 9D-1 0.17729 0.00000 0.00000 -0.48655 0.00000
|
|
45 9D+2 0.00000 0.02537 -0.02964 0.00000 -0.00998
|
|
46 9D-2 0.00000 0.10091 -0.09922 0.00000 -0.57192
|
|
47 3 H 1S 0.00000 -0.19937 0.24185 0.00000 -0.41304
|
|
48 2S 0.00000 -0.68505 -1.61362 0.00000 5.49752
|
|
49 3S 0.00000 0.24014 1.02433 0.00000 0.68886
|
|
50 4PX 0.00000 0.03394 -0.03916 0.00000 0.14100
|
|
51 4PY 0.00000 -0.05651 0.03376 0.00000 -0.14250
|
|
52 4PZ 0.00698 0.00000 0.00000 -0.04296 0.00000
|
|
53 5PX 0.00000 -0.21103 -0.63782 0.00000 0.50216
|
|
54 5PY 0.00000 2.37275 0.24120 0.00000 -1.81924
|
|
55 5PZ -1.40366 0.00000 0.00000 -1.03995 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.90867 0.97850 1.13725 1.15584 1.21563
|
|
1 1 C 1S -0.10311 0.00132 0.00000 -0.00494 0.00000
|
|
2 2S 0.27110 0.49445 0.00000 -0.39631 0.00000
|
|
3 3S -1.43763 -2.58747 0.00000 3.99621 0.00000
|
|
4 4S -1.12897 -1.91093 0.00000 0.70112 0.00000
|
|
5 5PX 0.05786 0.17028 0.00000 -0.16329 0.00000
|
|
6 5PY -0.61744 0.43780 0.00000 -0.30194 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.09348 0.00000 -0.53370
|
|
8 6PX -0.03103 -1.55720 0.00000 -0.29003 0.00000
|
|
9 6PY 0.94736 2.43297 0.00000 -0.05426 0.00000
|
|
10 6PZ 0.00000 0.00000 0.84721 0.00000 -0.11861
|
|
11 7PX 0.20420 0.25526 0.00000 -0.02101 0.00000
|
|
12 7PY -0.27675 0.37793 0.00000 -0.16358 0.00000
|
|
13 7PZ 0.00000 0.00000 0.20353 0.00000 -0.41829
|
|
14 8D 0 0.11835 0.05501 0.00000 -0.09485 0.00000
|
|
15 8D+1 0.00000 0.00000 0.04042 0.00000 0.02634
|
|
16 8D-1 0.00000 0.00000 0.02426 0.00000 -0.19143
|
|
17 8D+2 0.19189 -0.14303 0.00000 0.13968 0.00000
|
|
18 8D-2 0.02294 0.19600 0.00000 -0.12246 0.00000
|
|
19 9D 0 -0.22687 0.39916 0.00000 0.42107 0.00000
|
|
20 9D+1 0.00000 0.00000 -1.04605 0.00000 -0.19658
|
|
21 9D-1 0.00000 0.00000 0.25650 0.00000 0.48852
|
|
22 9D+2 -0.45079 1.44578 0.00000 -1.03785 0.00000
|
|
23 9D-2 -0.30955 -0.25595 0.00000 0.23452 0.00000
|
|
24 2 O 1S 0.04298 -0.06737 0.00000 0.03253 0.00000
|
|
25 2S -0.20519 0.03915 0.00000 -0.05252 0.00000
|
|
26 3S 0.06345 2.18200 0.00000 -0.90346 0.00000
|
|
27 4S 1.70463 3.93511 0.00000 -1.23508 0.00000
|
|
28 5PX -0.02540 0.09281 0.00000 0.03854 0.00000
|
|
29 5PY -0.22259 0.12334 0.00000 -0.04682 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00578 0.00000 0.39193
|
|
31 6PX -0.08371 0.19113 0.00000 -0.05991 0.00000
|
|
32 6PY 0.02041 0.77916 0.00000 -0.39744 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00506 0.00000 -0.31713
|
|
34 7PX -0.11526 -0.13442 0.00000 0.09022 0.00000
|
|
35 7PY 1.15901 0.85121 0.00000 -0.22969 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.17604 0.00000 0.84529
|
|
37 8D 0 -0.01800 0.01242 0.00000 0.00789 0.00000
|
|
38 8D+1 0.00000 0.00000 -0.02369 0.00000 -0.00229
|
|
39 8D-1 0.00000 0.00000 -0.00026 0.00000 -0.01342
|
|
40 8D+2 -0.03597 0.00452 0.00000 -0.02255 0.00000
|
|
41 8D-2 0.00275 -0.00460 0.00000 -0.00234 0.00000
|
|
42 9D 0 -0.39793 -0.52621 0.00000 -0.75622 0.00000
|
|
43 9D+1 0.00000 0.00000 1.18551 0.00000 0.14026
|
|
44 9D-1 0.00000 0.00000 -0.18168 0.00000 1.00076
|
|
45 9D+2 -0.58393 0.05829 0.00000 0.76897 0.00000
|
|
46 9D-2 -0.00108 0.08873 0.00000 0.11072 0.00000
|
|
47 3 H 1S -0.07912 -0.77952 0.00000 0.32951 0.00000
|
|
48 2S -0.19730 -1.22743 0.00000 -2.22932 0.00000
|
|
49 3S 0.44923 0.22661 0.00000 -0.06528 0.00000
|
|
50 4PX -0.02489 0.19061 0.00000 -0.12083 0.00000
|
|
51 4PY -0.04781 -0.06106 0.00000 0.01363 0.00000
|
|
52 4PZ 0.00000 0.00000 0.03949 0.00000 -0.08757
|
|
53 5PX -0.04576 0.01857 0.00000 -1.44401 0.00000
|
|
54 5PY -0.27566 0.85161 0.00000 0.41054 0.00000
|
|
55 5PZ 0.00000 0.00000 -1.00416 0.00000 -0.18281
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.21815 1.40185 1.51290 1.54692 1.66366
|
|
1 1 C 1S 0.00936 0.02362 0.00000 -0.04789 0.00000
|
|
2 2S 0.24921 0.03697 0.00000 -0.94531 0.00000
|
|
3 3S -2.94971 -0.59947 0.00000 9.57449 0.00000
|
|
4 4S -0.46609 0.78881 0.00000 4.83002 0.00000
|
|
5 5PX -0.53208 -0.05639 0.00000 0.12567 0.00000
|
|
6 5PY 0.15365 0.22149 0.00000 -0.58852 0.00000
|
|
7 5PZ 0.00000 0.00000 0.09464 0.00000 -0.29996
|
|
8 6PX 1.29386 2.64893 0.00000 -3.19574 0.00000
|
|
9 6PY -1.17770 -5.05609 0.00000 0.81705 0.00000
|
|
10 6PZ 0.00000 0.00000 0.09709 0.00000 -0.84689
|
|
11 7PX -0.13109 0.36286 0.00000 -1.07833 0.00000
|
|
12 7PY -0.09041 -0.79874 0.00000 0.20964 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.04693 0.00000 -0.02361
|
|
14 8D 0 0.06701 -0.46953 0.00000 0.39043 0.00000
|
|
15 8D+1 0.00000 0.00000 0.83816 0.00000 -0.31052
|
|
16 8D-1 0.00000 0.00000 -0.11772 0.00000 -0.25368
|
|
17 8D+2 -0.10690 -0.34296 0.00000 -0.51162 0.00000
|
|
18 8D-2 -0.07859 -0.10771 0.00000 -0.03884 0.00000
|
|
19 9D 0 0.03704 0.28571 0.00000 -0.87031 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.61931 0.00000 0.00681
|
|
21 9D-1 0.00000 0.00000 0.30478 0.00000 1.01851
|
|
22 9D+2 -0.26657 -0.80741 0.00000 0.61437 0.00000
|
|
23 9D-2 0.43781 0.79832 0.00000 -0.86998 0.00000
|
|
24 2 O 1S -0.00196 0.04231 0.00000 0.04197 0.00000
|
|
25 2S 0.00936 -0.02674 0.00000 -0.19584 0.00000
|
|
26 3S -0.19678 -2.44001 0.00000 -0.88076 0.00000
|
|
27 4S -0.45702 -4.82133 0.00000 -3.50884 0.00000
|
|
28 5PX 0.31471 -0.07330 0.00000 0.22756 0.00000
|
|
29 5PY 0.04940 0.63163 0.00000 0.26509 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.19378 0.00000 -0.91570
|
|
31 6PX -0.34358 0.03064 0.00000 -0.35124 0.00000
|
|
32 6PY 0.03879 -1.98422 0.00000 -1.78768 0.00000
|
|
33 6PZ 0.00000 0.00000 0.27314 0.00000 1.83559
|
|
34 7PX 0.70097 -0.10387 0.00000 0.34572 0.00000
|
|
35 7PY -0.15728 -0.67738 0.00000 -0.70637 0.00000
|
|
36 7PZ 0.00000 0.00000 0.01769 0.00000 0.15943
|
|
37 8D 0 0.01065 0.03223 0.00000 0.00267 0.00000
|
|
38 8D+1 0.00000 0.00000 0.02249 0.00000 -0.00797
|
|
39 8D-1 0.00000 0.00000 0.01030 0.00000 0.01671
|
|
40 8D+2 0.01324 0.06266 0.00000 -0.02019 0.00000
|
|
41 8D-2 -0.00749 0.00318 0.00000 -0.00979 0.00000
|
|
42 9D 0 -0.03471 -0.32032 0.00000 0.25216 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.02003 0.00000 0.11393
|
|
44 9D-1 0.00000 0.00000 -0.08190 0.00000 0.61782
|
|
45 9D+2 -0.22674 -0.34150 0.00000 0.35325 0.00000
|
|
46 9D-2 0.98815 -0.30768 0.00000 0.04039 0.00000
|
|
47 3 H 1S 0.03327 0.59769 0.00000 -0.64801 0.00000
|
|
48 2S 3.74720 6.07627 0.00000 -7.83322 0.00000
|
|
49 3S 0.06613 0.25072 0.00000 -1.46313 0.00000
|
|
50 4PX 0.20696 0.00937 0.00000 -0.03643 0.00000
|
|
51 4PY -0.06613 0.03696 0.00000 0.30309 0.00000
|
|
52 4PZ 0.00000 0.00000 -0.56298 0.00000 -0.07465
|
|
53 5PX 0.82393 1.56228 0.00000 -1.75688 0.00000
|
|
54 5PY -0.92270 -0.82568 0.00000 1.22353 0.00000
|
|
55 5PZ 0.00000 0.00000 -0.06416 0.00000 -0.13970
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.66410 1.79810 1.88095 1.95952 2.13632
|
|
1 1 C 1S -0.02285 0.01391 0.00000 -0.00358 -0.21229
|
|
2 2S -0.50618 0.52443 0.00000 -0.05881 -1.81630
|
|
3 3S 4.30893 -3.41862 0.00000 5.90474 4.01192
|
|
4 4S 1.72349 -0.55717 0.00000 1.41482 1.33439
|
|
5 5PX -0.05368 0.18026 0.00000 -0.05456 -0.31436
|
|
6 5PY -0.16917 -0.07189 0.00000 -0.83391 0.36304
|
|
7 5PZ 0.00000 0.00000 -0.54989 0.00000 0.00000
|
|
8 6PX -1.51823 3.29577 0.00000 -3.46060 -0.91032
|
|
9 6PY 1.39564 -0.89689 0.00000 1.55356 -2.64204
|
|
10 6PZ 0.00000 0.00000 -1.02498 0.00000 0.00000
|
|
11 7PX -0.28480 0.19947 0.00000 -0.29013 -0.24787
|
|
12 7PY 0.10765 0.20433 0.00000 0.26286 0.12245
|
|
13 7PZ 0.00000 0.00000 0.18685 0.00000 0.00000
|
|
14 8D 0 -0.47135 -0.31337 0.00000 -0.78099 -0.26683
|
|
15 8D+1 0.00000 0.00000 0.50906 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 1.08146 0.00000 0.00000
|
|
17 8D+2 0.21966 0.07358 0.00000 -0.07396 -0.46695
|
|
18 8D-2 0.61693 -0.20195 0.00000 0.10386 0.53950
|
|
19 9D 0 -0.23386 0.26784 0.00000 0.06247 -0.46817
|
|
20 9D+1 0.00000 0.00000 -0.12201 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.21410 0.00000 0.00000
|
|
22 9D+2 -0.06236 -0.76291 0.00000 1.00051 -0.90700
|
|
23 9D-2 -1.32628 -0.84157 0.00000 0.21202 0.40269
|
|
24 2 O 1S 0.00451 0.01112 0.00000 0.02876 0.00122
|
|
25 2S -0.05664 -0.02023 0.00000 -0.23416 0.83258
|
|
26 3S -0.04647 -0.38979 0.00000 -0.02448 -3.63777
|
|
27 4S -0.74167 -0.31198 0.00000 -0.48083 -0.97994
|
|
28 5PX 0.43958 0.74898 0.00000 -0.36102 -0.08006
|
|
29 5PY 0.19442 -0.29400 0.00000 -0.23097 -0.44560
|
|
30 5PZ 0.00000 0.00000 -0.18876 0.00000 0.00000
|
|
31 6PX -0.63558 -2.14068 0.00000 1.26369 0.82317
|
|
32 6PY -0.57899 0.33219 0.00000 -1.02624 0.46283
|
|
33 6PZ 0.00000 0.00000 1.40062 0.00000 0.00000
|
|
34 7PX -0.08005 -0.13186 0.00000 0.19409 0.23180
|
|
35 7PY -0.03943 -0.43818 0.00000 -0.29966 -0.15906
|
|
36 7PZ 0.00000 0.00000 0.06134 0.00000 0.00000
|
|
37 8D 0 -0.00873 -0.01677 0.00000 -0.05289 0.00526
|
|
38 8D+1 0.00000 0.00000 0.01697 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.05362 0.00000 0.00000
|
|
40 8D+2 0.00654 -0.01066 0.00000 -0.04095 0.04248
|
|
41 8D-2 -0.01730 -0.02244 0.00000 0.00335 -0.04879
|
|
42 9D 0 0.30693 0.00273 0.00000 0.54509 -0.63720
|
|
43 9D+1 0.00000 0.00000 -0.13933 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 1.19388 0.00000 0.00000
|
|
45 9D+2 0.08570 -0.03014 0.00000 0.47323 -0.94641
|
|
46 9D-2 0.31829 -0.93323 0.00000 0.57591 0.59004
|
|
47 3 H 1S -0.61670 0.27389 0.00000 -0.87979 0.28814
|
|
48 2S -4.27548 4.03512 0.00000 -5.28828 -1.23540
|
|
49 3S -0.47302 0.09330 0.00000 -0.50727 -0.45122
|
|
50 4PX -0.33460 0.19031 0.00000 0.52067 -0.08468
|
|
51 4PY -0.37227 0.45677 0.00000 0.33050 0.31907
|
|
52 4PZ 0.00000 0.00000 0.46694 0.00000 0.00000
|
|
53 5PX -1.02170 0.60408 0.00000 -1.46713 -0.40656
|
|
54 5PY 0.44194 -1.80858 0.00000 1.42697 0.30853
|
|
55 5PZ 0.00000 0.00000 -0.16939 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.15669 2.18488 2.36466 2.71057 3.10393
|
|
1 1 C 1S 0.00000 -0.16614 -0.06603 0.13119 -0.15572
|
|
2 2S 0.00000 -2.14754 -0.86203 0.12928 -1.34640
|
|
3 3S 0.00000 5.29903 -0.88632 -2.21534 -5.13327
|
|
4 4S 0.00000 0.90738 -0.29172 -0.18248 -2.23026
|
|
5 5PX 0.00000 0.56018 -0.26928 0.51589 0.34159
|
|
6 5PY 0.00000 0.21502 0.79183 -0.62246 0.58740
|
|
7 5PZ 0.07893 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.94140 -1.66694 0.89067 0.02785
|
|
9 6PY 0.00000 1.07576 2.59570 -1.58381 2.55542
|
|
10 6PZ 0.78597 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.08688 -0.16780 0.19804 0.18785
|
|
12 7PY 0.00000 0.13218 0.18389 -0.12615 0.15797
|
|
13 7PZ 0.12858 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.01821 0.30661 0.68272 0.13962
|
|
15 8D+1 0.68118 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.97811 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.26955 1.24341 -0.03124 -0.47636
|
|
18 8D-2 0.00000 -0.77549 0.31262 1.31182 0.51846
|
|
19 9D 0 0.00000 -0.54910 -0.06911 0.06525 0.44459
|
|
20 9D+1 -0.31413 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.09498 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.68325 0.22599 -0.27501 0.77186
|
|
23 9D-2 0.00000 -1.00858 0.03234 0.46252 0.11197
|
|
24 2 O 1S 0.00000 -0.02177 -0.04627 0.01519 -0.08862
|
|
25 2S 0.00000 0.42952 -0.37510 0.62872 -2.12918
|
|
26 3S 0.00000 -0.96285 3.11797 -1.20506 5.50011
|
|
27 4S 0.00000 0.59300 2.06146 -0.65986 3.67413
|
|
28 5PX 0.00000 0.12298 -0.07236 0.05859 0.01415
|
|
29 5PY 0.00000 0.07383 0.50220 0.19388 -0.46980
|
|
30 5PZ -0.06739 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 -1.18783 0.67886 0.67412 0.24435
|
|
32 6PY 0.00000 0.64062 1.46036 -0.56066 2.99115
|
|
33 6PZ -0.59378 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 -0.30008 0.24489 0.03981 -0.08764
|
|
35 7PY 0.00000 0.36167 0.63183 -0.14888 0.80643
|
|
36 7PZ -0.11399 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.03209 0.03720 0.01167 0.22097
|
|
38 8D+1 0.03298 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.05902 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.05401 0.11124 -0.08359 0.24286
|
|
41 8D-2 0.00000 0.08268 -0.05819 -0.12340 -0.05888
|
|
42 9D 0 0.00000 -0.31224 -0.21125 0.01104 -0.69823
|
|
43 9D+1 -0.14687 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.65727 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 -0.67567 -0.58730 0.33675 -0.98314
|
|
46 9D-2 0.00000 -0.81171 0.49553 0.62058 0.22000
|
|
47 3 H 1S 0.00000 -0.64735 -0.35659 1.63434 0.80872
|
|
48 2S 0.00000 -4.65761 -2.58621 2.83992 0.18617
|
|
49 3S 0.00000 -0.38345 -0.02774 0.03783 0.47275
|
|
50 4PX 0.00000 0.29635 0.24201 1.33904 0.48400
|
|
51 4PY 0.00000 -0.46258 0.79584 -0.56226 -0.52871
|
|
52 4PZ 1.00793 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 -1.88333 -0.72977 0.53815 0.09995
|
|
54 5PY 0.00000 0.69175 0.11336 -0.37275 0.20866
|
|
55 5PZ -0.73777 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 3.61545 3.61853 3.71001 3.76921 4.04827
|
|
1 1 C 1S 0.00000 -0.00298 0.00000 -0.01702 0.01265
|
|
2 2S 0.00000 0.01280 0.00000 -0.03679 -0.75818
|
|
3 3S 0.00000 0.73742 0.00000 1.95290 -2.14138
|
|
4 4S 0.00000 -0.03769 0.00000 0.59929 -0.91142
|
|
5 5PX 0.00000 -0.07756 0.00000 -0.05963 0.08225
|
|
6 5PY 0.00000 0.03595 0.00000 0.01069 0.96304
|
|
7 5PZ 0.02180 0.00000 -0.00350 0.00000 0.00000
|
|
8 6PX 0.00000 -0.06981 0.00000 -1.39974 -0.49571
|
|
9 6PY 0.00000 -0.13661 0.00000 0.52591 2.63554
|
|
10 6PZ -0.20911 0.00000 0.50329 0.00000 0.00000
|
|
11 7PX 0.00000 0.06366 0.00000 -0.32530 -0.00545
|
|
12 7PY 0.00000 -0.03874 0.00000 0.04676 0.26595
|
|
13 7PZ -0.05168 0.00000 0.15285 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.09353 0.00000 -0.12753 0.33497
|
|
15 8D+1 -0.08121 0.00000 -0.02548 0.00000 0.00000
|
|
16 8D-1 0.02609 0.00000 0.29084 0.00000 0.00000
|
|
17 8D+2 0.00000 0.07258 0.00000 0.02136 0.52466
|
|
18 8D-2 0.00000 -0.08435 0.00000 -0.53738 0.10444
|
|
19 9D 0 0.00000 0.19366 0.00000 -0.11611 0.18791
|
|
20 9D+1 0.37269 0.00000 0.01432 0.00000 0.00000
|
|
21 9D-1 -0.11170 0.00000 -0.41414 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.24994 0.00000 0.18779 0.50905
|
|
23 9D-2 0.00000 0.10457 0.00000 0.23833 -0.18387
|
|
24 2 O 1S 0.00000 0.00513 0.00000 0.00295 -0.06700
|
|
25 2S 0.00000 0.10924 0.00000 0.04756 -0.79905
|
|
26 3S 0.00000 -0.37372 0.00000 -0.11628 3.88824
|
|
27 4S 0.00000 -0.10216 0.00000 -0.05883 2.21157
|
|
28 5PX 0.00000 -0.01350 0.00000 -0.11685 0.01002
|
|
29 5PY 0.00000 0.01262 0.00000 0.01213 0.17855
|
|
30 5PZ 0.00625 0.00000 0.09292 0.00000 0.00000
|
|
31 6PX 0.00000 0.02916 0.00000 0.24311 0.01405
|
|
32 6PY 0.00000 -0.09918 0.00000 -0.20460 1.80819
|
|
33 6PZ -0.01171 0.00000 -0.29814 0.00000 0.00000
|
|
34 7PX 0.00000 -0.01125 0.00000 0.43518 -0.03393
|
|
35 7PY 0.00000 0.00306 0.00000 0.02143 0.23850
|
|
36 7PZ 0.01262 0.00000 -0.42641 0.00000 0.00000
|
|
37 8D 0 0.00000 1.00879 0.00000 -0.02442 -0.65581
|
|
38 8D+1 1.19099 0.00000 0.00964 0.00000 0.00000
|
|
39 8D-1 -0.01170 0.00000 1.22905 0.00000 0.00000
|
|
40 8D+2 0.00000 -0.62691 0.00000 -0.03051 -1.08116
|
|
41 8D-2 0.00000 0.00446 0.00000 -1.22810 0.02348
|
|
42 9D 0 0.00000 -0.59743 0.00000 0.09780 0.13661
|
|
43 9D+1 -0.71802 0.00000 -0.00055 0.00000 0.00000
|
|
44 9D-1 0.02448 0.00000 -0.76172 0.00000 0.00000
|
|
45 9D+2 0.00000 0.37474 0.00000 0.07000 0.18524
|
|
46 9D-2 0.00000 -0.02844 0.00000 0.69709 0.03562
|
|
47 3 H 1S 0.00000 -0.04136 0.00000 -0.52748 0.01183
|
|
48 2S 0.00000 -0.30024 0.00000 -1.92205 -1.30130
|
|
49 3S 0.00000 0.03910 0.00000 -0.22678 0.10487
|
|
50 4PX 0.00000 -0.10138 0.00000 -0.26266 0.14221
|
|
51 4PY 0.00000 0.09968 0.00000 0.03214 -0.04210
|
|
52 4PZ -0.00527 0.00000 -0.06314 0.00000 0.00000
|
|
53 5PX 0.00000 -0.27157 0.00000 -0.42294 -0.37896
|
|
54 5PY 0.00000 0.12602 0.00000 0.49146 0.14260
|
|
55 5PZ 0.30316 0.00000 0.04602 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03692
|
|
2 2S -0.07225 0.20726
|
|
3 3S -0.10064 0.19857 0.24994
|
|
4 4S -0.00827 0.01423 0.02326 0.00747
|
|
5 5PX -0.02443 0.06444 0.17592 0.03335 0.28605
|
|
6 5PY -0.01707 0.03188 0.09442 -0.01362 0.05997
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX -0.01803 0.05900 0.12063 0.01914 0.15261
|
|
9 6PY -0.02216 0.04176 0.06506 0.00148 0.05356
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.00278 0.00946 0.01893 0.00293 0.02213
|
|
12 7PY -0.00064 0.00041 0.00182 0.00040 0.00372
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00133 -0.00476 -0.00043 -0.00027 0.00419
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00232 -0.00696 -0.00174 -0.00230 -0.00177
|
|
18 8D-2 -0.00218 0.00539 0.00971 0.00423 0.01446
|
|
19 9D 0 -0.00017 0.00267 0.00170 0.00024 0.00027
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00119 -0.00204 -0.00496 0.00038 -0.00073
|
|
23 9D-2 -0.00290 0.01012 0.01906 0.00289 0.02330
|
|
24 2 O 1S 0.00581 -0.00837 0.01602 0.00434 0.00332
|
|
25 2S -0.00954 0.01290 -0.02599 -0.00453 -0.00855
|
|
26 3S 0.00537 -0.02961 -0.06140 -0.01409 -0.01886
|
|
27 4S 0.00682 -0.01902 -0.00991 -0.00708 0.00304
|
|
28 5PX 0.00882 -0.02871 -0.02239 -0.01902 0.00308
|
|
29 5PY -0.04300 0.10492 0.05307 0.02557 -0.01789
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00801 -0.02541 -0.02932 -0.01568 -0.01778
|
|
32 6PY -0.01938 0.04078 0.01797 0.01029 -0.01712
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00476 -0.01325 -0.02543 -0.00617 -0.03219
|
|
35 7PY 0.00162 -0.00397 -0.00205 -0.00070 0.00039
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00120 -0.00315 -0.00105 -0.00061 0.00089
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00242 -0.00643 -0.00301 -0.00122 0.00071
|
|
41 8D-2 -0.00058 0.00134 0.00474 0.00044 0.00831
|
|
42 9D 0 0.00104 -0.00029 -0.00072 0.00041 0.00114
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00178 -0.00083 -0.00228 0.00044 -0.00004
|
|
46 9D-2 -0.00071 0.00121 0.00402 0.00049 0.00748
|
|
47 3 H 1S -0.02964 0.05438 -0.01451 -0.02996 -0.17751
|
|
48 2S 0.01713 -0.01484 -0.05006 -0.01848 -0.11108
|
|
49 3S 0.00067 0.00020 -0.00171 -0.00203 -0.00775
|
|
50 4PX -0.00547 0.01051 0.00854 -0.00073 -0.00367
|
|
51 4PY 0.00223 -0.00385 0.00120 0.00114 0.01012
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00467 -0.00168 -0.00201 -0.00065 -0.00434
|
|
54 5PY -0.00188 -0.00060 0.00119 0.00083 0.00910
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.25709
|
|
7 5PZ 0.00000 0.09509
|
|
8 6PX 0.07553 0.00000 0.10719
|
|
9 6PY 0.06743 0.00000 0.03999 0.02802
|
|
10 6PZ 0.00000 0.04213 0.00000 0.00000 0.01866
|
|
11 7PX 0.01607 0.00000 0.01879 0.00691 0.00000
|
|
12 7PY 0.00175 0.00000 0.00279 0.00102 0.00000
|
|
13 7PZ 0.00000 -0.00036 0.00000 0.00000 -0.00016
|
|
14 8D 0 0.00901 0.00000 0.00344 0.00161 0.00000
|
|
15 8D+1 0.00000 -0.00098 0.00000 0.00000 -0.00043
|
|
16 8D-1 0.00000 -0.01537 0.00000 0.00000 -0.00681
|
|
17 8D+2 0.02324 0.00000 0.00245 0.00354 0.00000
|
|
18 8D-2 0.00092 0.00000 0.01653 0.00190 0.00000
|
|
19 9D 0 -0.00173 0.00000 0.00029 0.00018 0.00000
|
|
20 9D+1 0.00000 -0.00274 0.00000 0.00000 -0.00121
|
|
21 9D-1 0.00000 0.00338 0.00000 0.00000 0.00150
|
|
22 9D+2 -0.01444 0.00000 -0.00486 -0.00292 0.00000
|
|
23 9D-2 0.00993 0.00000 0.01539 0.00598 0.00000
|
|
24 2 O 1S 0.03035 0.00000 0.00738 -0.00734 0.00000
|
|
25 2S -0.06343 0.00000 -0.01556 0.00474 0.00000
|
|
26 3S -0.01808 0.00000 -0.01926 0.01198 0.00000
|
|
27 4S 0.04712 0.00000 0.00403 0.01168 0.00000
|
|
28 5PX -0.02633 0.00000 -0.08582 -0.00304 0.00000
|
|
29 5PY -0.20919 0.00000 -0.03149 -0.04325 0.00000
|
|
30 5PZ 0.00000 0.16003 0.00000 0.00000 0.07090
|
|
31 6PX -0.02731 0.00000 -0.07323 -0.00687 0.00000
|
|
32 6PY -0.08824 0.00000 -0.01827 -0.02143 0.00000
|
|
33 6PZ 0.00000 0.11183 0.00000 0.00000 0.04955
|
|
34 7PX -0.01496 0.00000 -0.03050 -0.00779 0.00000
|
|
35 7PY 0.00393 0.00000 -0.00091 0.00027 0.00000
|
|
36 7PZ 0.00000 0.01357 0.00000 0.00000 0.00601
|
|
37 8D 0 0.00672 0.00000 0.00127 0.00117 0.00000
|
|
38 8D+1 0.00000 -0.00011 0.00000 0.00000 -0.00005
|
|
39 8D-1 0.00000 0.00811 0.00000 0.00000 0.00360
|
|
40 8D+2 0.01146 0.00000 0.00157 0.00180 0.00000
|
|
41 8D-2 0.00135 0.00000 0.00218 0.00156 0.00000
|
|
42 9D 0 -0.00438 0.00000 -0.00038 -0.00074 0.00000
|
|
43 9D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
44 9D-1 0.00000 0.00864 0.00000 0.00000 0.00383
|
|
45 9D+2 -0.00711 0.00000 -0.00134 -0.00143 0.00000
|
|
46 9D-2 0.00003 0.00000 0.00179 0.00118 0.00000
|
|
47 3 H 1S 0.06327 0.00000 -0.08446 0.00309 0.00000
|
|
48 2S 0.03478 0.00000 -0.05162 -0.00654 0.00000
|
|
49 3S 0.00763 0.00000 -0.00360 0.00108 0.00000
|
|
50 4PX 0.00893 0.00000 0.00128 0.00301 0.00000
|
|
51 4PY 0.00156 0.00000 0.00518 0.00084 0.00000
|
|
52 4PZ 0.00000 0.00285 0.00000 0.00000 0.00126
|
|
53 5PX 0.00837 0.00000 0.00213 0.00097 0.00000
|
|
54 5PY -0.01141 0.00000 -0.00236 -0.00100 0.00000
|
|
55 5PZ 0.00000 -0.00282 0.00000 0.00000 -0.00125
|
|
11 12 13 14 15
|
|
11 7PX 0.00364
|
|
12 7PY 0.00054 0.00012
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00071 0.00010 0.00000 0.00057
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
16 8D-1 0.00000 0.00000 0.00006 0.00000 0.00016
|
|
17 8D+2 0.00082 0.00003 0.00000 0.00108 0.00000
|
|
18 8D-2 0.00367 0.00060 0.00000 0.00031 0.00000
|
|
19 9D 0 0.00004 0.00002 0.00000 -0.00016 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00001 0.00000 0.00003
|
|
21 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00003
|
|
22 9D+2 -0.00125 -0.00008 0.00000 -0.00056 0.00000
|
|
23 9D-2 0.00258 0.00038 0.00000 0.00041 0.00000
|
|
24 2 O 1S 0.00123 -0.00122 0.00000 0.00250 0.00000
|
|
25 2S -0.00294 0.00215 0.00000 -0.00473 0.00000
|
|
26 3S -0.00267 0.00281 0.00000 -0.00231 0.00000
|
|
27 4S 0.00118 0.00062 0.00000 0.00192 0.00000
|
|
28 5PX -0.02473 -0.00367 0.00000 -0.00220 0.00000
|
|
29 5PY -0.00887 -0.00271 0.00000 -0.01021 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00060 0.00000 -0.00164
|
|
31 6PX -0.01956 -0.00292 0.00000 -0.00202 0.00000
|
|
32 6PY -0.00452 -0.00151 0.00000 -0.00416 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00042 0.00000 -0.00115
|
|
34 7PX -0.00626 -0.00096 0.00000 -0.00088 0.00000
|
|
35 7PY -0.00027 -0.00006 0.00000 0.00026 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00005 0.00000 -0.00014
|
|
37 8D 0 0.00032 0.00005 0.00000 0.00036 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00008
|
|
40 8D+2 0.00045 0.00008 0.00000 0.00063 0.00000
|
|
41 8D-2 0.00000 0.00001 0.00000 0.00007 0.00000
|
|
42 9D 0 -0.00017 0.00001 0.00000 -0.00015 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00009
|
|
45 9D+2 -0.00033 0.00001 0.00000 -0.00025 0.00000
|
|
46 9D-2 -0.00005 0.00001 0.00000 0.00001 0.00000
|
|
47 3 H 1S -0.01242 -0.00289 0.00000 -0.00264 0.00000
|
|
48 2S -0.00675 -0.00140 0.00000 0.00002 0.00000
|
|
49 3S -0.00050 -0.00010 0.00000 0.00010 0.00000
|
|
50 4PX 0.00047 -0.00001 0.00000 -0.00008 0.00000
|
|
51 4PY 0.00080 0.00016 0.00000 0.00035 0.00000
|
|
52 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
|
|
53 5PX 0.00093 0.00013 0.00000 0.00036 0.00000
|
|
54 5PY -0.00130 -0.00011 0.00000 -0.00041 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00001 0.00000 0.00003
|
|
16 17 18 19 20
|
|
16 8D-1 0.00248
|
|
17 8D+2 0.00000 0.00278
|
|
18 8D-2 0.00000 -0.00037 0.00591
|
|
19 9D 0 0.00000 -0.00035 0.00017 0.00008
|
|
20 9D+1 0.00044 0.00000 0.00000 0.00000 0.00008
|
|
21 9D-1 -0.00055 0.00000 0.00000 0.00000 -0.00010
|
|
22 9D+2 0.00000 -0.00148 -0.00092 0.00013 0.00000
|
|
23 9D-2 0.00000 0.00016 0.00208 0.00007 0.00000
|
|
24 2 O 1S 0.00000 0.00631 -0.00073 -0.00218 0.00000
|
|
25 2S 0.00000 -0.01188 0.00107 0.00291 0.00000
|
|
26 3S 0.00000 -0.00644 -0.00097 0.00241 0.00000
|
|
27 4S 0.00000 0.00453 -0.00204 -0.00029 0.00000
|
|
28 5PX 0.00000 -0.00178 -0.04560 -0.00110 0.00000
|
|
29 5PY 0.00000 -0.02248 0.00179 0.00210 0.00000
|
|
30 5PZ -0.02587 0.00000 0.00000 0.00000 -0.00461
|
|
31 6PX 0.00000 -0.00157 -0.03383 -0.00078 0.00000
|
|
32 6PY 0.00000 -0.00868 0.00001 0.00063 0.00000
|
|
33 6PZ -0.01808 0.00000 0.00000 0.00000 -0.00322
|
|
34 7PX 0.00000 -0.00040 -0.00809 -0.00018 0.00000
|
|
35 7PY 0.00000 0.00061 -0.00085 -0.00013 0.00000
|
|
36 7PZ -0.00219 0.00000 0.00000 0.00000 -0.00039
|
|
37 8D 0 0.00000 0.00079 -0.00002 -0.00010 0.00000
|
|
38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00131 0.00000 0.00000 0.00000 -0.00023
|
|
40 8D+2 0.00000 0.00139 -0.00014 -0.00018 0.00000
|
|
41 8D-2 0.00000 -0.00007 -0.00080 -0.00002 0.00000
|
|
42 9D 0 0.00000 -0.00048 0.00003 0.00005 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00140 0.00000 0.00000 0.00000 -0.00025
|
|
45 9D+2 0.00000 -0.00075 0.00007 0.00008 0.00000
|
|
46 9D-2 0.00000 -0.00019 -0.00069 -0.00001 0.00000
|
|
47 3 H 1S 0.00000 0.00686 -0.01869 0.00017 0.00000
|
|
48 2S 0.00000 0.00605 -0.00801 -0.00048 0.00000
|
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49 3S 0.00000 0.00084 -0.00116 -0.00005 0.00000
|
|
50 4PX 0.00000 0.00048 0.00006 0.00009 0.00000
|
|
51 4PY 0.00000 0.00017 0.00076 -0.00007 0.00000
|
|
52 4PZ -0.00046 0.00000 0.00000 0.00000 -0.00008
|
|
53 5PX 0.00000 0.00097 0.00138 -0.00004 0.00000
|
|
54 5PY 0.00000 -0.00135 -0.00209 0.00005 0.00000
|
|
55 5PZ 0.00046 0.00000 0.00000 0.00000 0.00008
|
|
21 22 23 24 25
|
|
21 9D-1 0.00012
|
|
22 9D+2 0.00000 0.00119
|
|
23 9D-2 0.00000 -0.00055 0.00226
|
|
24 2 O 1S 0.00000 -0.00590 0.00074 1.04513
|
|
25 2S 0.00000 0.00894 -0.00165 -0.09080 0.22902
|
|
26 3S 0.00000 0.00773 -0.00270 -0.13037 0.25771
|
|
27 4S 0.00000 -0.00130 0.00035 -0.01487 0.02429
|
|
28 5PX 0.00000 0.01076 -0.00886 -0.00180 0.00418
|
|
29 5PY 0.00000 0.00874 -0.00274 0.01985 -0.04450
|
|
30 5PZ 0.00569 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00805 -0.00810 -0.00221 0.00470
|
|
32 6PY 0.00000 0.00312 -0.00195 0.01383 -0.03935
|
|
33 6PZ 0.00398 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00186 -0.00404 -0.00078 0.00202
|
|
35 7PY 0.00000 -0.00012 -0.00012 0.00118 -0.00396
|
|
36 7PZ 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 -0.00037 0.00012 0.00069 -0.00184
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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39 8D-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 -0.00061 0.00012 0.00127 -0.00287
|
|
41 8D-2 0.00000 0.00024 0.00045 0.00009 -0.00029
|
|
42 9D 0 0.00000 0.00032 -0.00002 -0.00091 0.00266
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00049 -0.00016 -0.00166 0.00479
|
|
46 9D-2 0.00000 0.00030 0.00038 -0.00030 0.00044
|
|
47 3 H 1S 0.00000 -0.00374 -0.01207 0.00297 -0.00801
|
|
48 2S 0.00000 -0.00276 -0.00804 0.00666 -0.01141
|
|
49 3S 0.00000 -0.00034 -0.00053 -0.00039 -0.00035
|
|
50 4PX 0.00000 -0.00062 0.00018 -0.00004 -0.00043
|
|
51 4PY 0.00000 -0.00005 0.00073 0.00106 -0.00156
|
|
52 4PZ 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 -0.00083 0.00010 0.00069 -0.00133
|
|
54 5PY 0.00000 0.00135 -0.00004 -0.00287 0.00524
|
|
55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.31653
|
|
27 4S 0.04713 0.01927
|
|
28 5PX 0.01181 0.01299 0.41320
|
|
29 5PY -0.13574 -0.07430 0.00619 0.31163
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.26932
|
|
31 6PX 0.01010 0.00836 0.29796 0.00924 0.00000
|
|
32 6PY -0.08096 -0.03450 0.00383 0.13991 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18821
|
|
34 7PX 0.00366 0.00075 0.05886 0.00589 0.00000
|
|
35 7PY -0.00264 0.00105 0.00709 -0.00475 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.02284
|
|
37 8D 0 0.00033 0.00175 -0.00046 -0.00817 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.01366
|
|
40 8D+2 0.00117 0.00320 -0.00027 -0.01478 0.00000
|
|
41 8D-2 -0.00039 0.00045 0.01106 -0.00043 0.00000
|
|
42 9D 0 0.00211 -0.00053 0.00122 0.00287 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01455
|
|
45 9D+2 0.00412 -0.00076 0.00080 0.00419 0.00000
|
|
46 9D-2 0.00018 0.00024 0.00993 0.00047 0.00000
|
|
47 3 H 1S 0.00017 0.01044 0.06270 -0.01805 0.00000
|
|
48 2S 0.00268 0.00968 0.00897 -0.03780 0.00000
|
|
49 3S 0.00192 0.00206 0.00505 -0.00731 0.00000
|
|
50 4PX -0.00069 0.00060 -0.00436 -0.00144 0.00000
|
|
51 4PY -0.00086 0.00050 -0.00177 -0.00374 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00480
|
|
53 5PX 0.00093 0.00154 -0.01592 -0.00909 0.00000
|
|
54 5PY 0.00359 -0.00096 0.02541 0.00847 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00474
|
|
31 32 33 34 35
|
|
31 6PX 0.21633
|
|
32 6PY 0.00541 0.06488
|
|
33 6PZ 0.00000 0.00000 0.13153
|
|
34 7PX 0.04480 0.00377 0.00000 0.01220
|
|
35 7PY 0.00501 -0.00168 0.00000 0.00093 0.00031
|
|
36 7PZ 0.00000 0.00000 0.01596 0.00000 0.00000
|
|
37 8D 0 -0.00051 -0.00341 0.00000 -0.00025 0.00018
|
|
38 8D+1 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00954 0.00000 0.00000
|
|
40 8D+2 -0.00044 -0.00618 0.00000 -0.00026 0.00034
|
|
41 8D-2 0.00739 -0.00041 0.00000 0.00063 0.00020
|
|
42 9D 0 0.00088 0.00099 0.00000 0.00012 -0.00007
|
|
43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.01017 0.00000 0.00000
|
|
45 9D+2 0.00070 0.00142 0.00000 0.00024 -0.00014
|
|
46 9D-2 0.00666 -0.00006 0.00000 0.00058 0.00015
|
|
47 3 H 1S 0.05593 -0.00149 0.00000 0.02663 0.00081
|
|
48 2S 0.01324 -0.01171 0.00000 0.01285 0.00093
|
|
49 3S 0.00402 -0.00289 0.00000 0.00142 0.00019
|
|
50 4PX -0.00304 -0.00056 0.00000 -0.00046 -0.00013
|
|
51 4PY -0.00198 -0.00181 0.00000 -0.00135 0.00011
|
|
52 4PZ 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
53 5PX -0.01132 -0.00376 0.00000 -0.00192 -0.00009
|
|
54 5PY 0.01790 0.00304 0.00000 0.00281 0.00021
|
|
55 5PZ 0.00000 0.00000 -0.00331 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00194
|
|
37 8D 0 0.00000 0.00026
|
|
38 8D+1 -0.00002 0.00000 0.00000
|
|
39 8D-1 0.00116 0.00000 -0.00001 0.00069
|
|
40 8D+2 0.00000 0.00045 0.00000 0.00000 0.00082
|
|
41 8D-2 0.00000 0.00002 0.00000 0.00000 0.00002
|
|
42 9D 0 0.00000 -0.00011 0.00000 0.00000 -0.00020
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00123 0.00000 -0.00001 0.00074 0.00000
|
|
45 9D+2 0.00000 -0.00018 0.00000 0.00000 -0.00031
|
|
46 9D-2 0.00000 -0.00002 0.00000 0.00000 -0.00004
|
|
47 3 H 1S 0.00000 0.00033 0.00000 0.00000 0.00082
|
|
48 2S 0.00000 0.00108 0.00000 0.00000 0.00218
|
|
49 3S 0.00000 0.00020 0.00000 0.00000 0.00037
|
|
50 4PX 0.00000 0.00004 0.00000 0.00000 0.00003
|
|
51 4PY 0.00000 0.00014 0.00000 0.00000 0.00023
|
|
52 4PZ 0.00041 0.00000 0.00000 0.00024 0.00000
|
|
53 5PX 0.00000 0.00028 0.00000 0.00000 0.00048
|
|
54 5PY 0.00000 -0.00031 0.00000 0.00000 -0.00053
|
|
55 5PZ -0.00040 0.00000 0.00000 -0.00024 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00053
|
|
42 9D 0 0.00006 0.00011
|
|
43 9D+1 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00079
|
|
45 9D+2 0.00001 0.00016 0.00000 0.00000 0.00025
|
|
46 9D-2 0.00048 0.00008 0.00000 0.00000 0.00005
|
|
47 3 H 1S -0.00319 -0.00253 0.00000 0.00000 -0.00300
|
|
48 2S -0.00287 -0.00151 0.00000 0.00000 -0.00167
|
|
49 3S -0.00007 -0.00018 0.00000 0.00000 -0.00025
|
|
50 4PX -0.00020 -0.00021 0.00000 0.00000 -0.00029
|
|
51 4PY 0.00024 0.00005 0.00000 0.00000 0.00001
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
53 5PX -0.00054 -0.00020 0.00000 0.00000 -0.00025
|
|
54 5PY 0.00092 0.00034 0.00000 0.00000 0.00042
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00043
|
|
47 3 H 1S -0.00334 0.21009
|
|
48 2S -0.00287 0.09908 0.05800
|
|
49 3S -0.00011 0.01057 0.00552 0.00068
|
|
50 4PX -0.00022 0.01072 0.00395 0.00051 0.00103
|
|
51 4PY 0.00021 -0.00991 -0.00436 -0.00038 -0.00048
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX -0.00053 0.00259 0.00325 0.00024 0.00041
|
|
54 5PY 0.00089 -0.00669 -0.00577 -0.00038 -0.00082
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00058
|
|
52 4PZ 0.00000 0.00009
|
|
53 5PX -0.00003 0.00000 0.00101
|
|
54 5PY 0.00023 0.00000 -0.00150 0.00243
|
|
55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00008
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03047
|
|
2 2S -0.05603 0.16645
|
|
3 3S -0.07077 0.12340 0.11148
|
|
4 4S -0.00362 0.00252 0.00170 0.00411
|
|
5 5PX 0.01051 -0.02349 0.01394 0.00812 0.09656
|
|
6 5PY 0.00123 -0.01416 0.00962 -0.02682 -0.03923
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00805 -0.00663 -0.00025 0.00031 0.01119
|
|
9 6PY -0.01242 0.01725 0.01992 -0.00555 0.00074
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00194 -0.00240 -0.00291 -0.00048 -0.00343
|
|
12 7PY 0.00005 -0.00135 -0.00142 -0.00010 -0.00007
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00209 -0.00666 -0.00393 -0.00081 0.00009
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00285 -0.00828 -0.00417 -0.00268 -0.00462
|
|
18 8D-2 0.00225 -0.00576 -0.01083 0.00103 -0.00957
|
|
19 9D 0 -0.00005 0.00237 0.00115 0.00016 -0.00037
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00009 0.00118 0.00098 0.00130 0.00622
|
|
23 9D-2 0.00081 0.00079 0.00186 0.00021 0.00318
|
|
24 2 O 1S 0.00692 -0.01116 0.01087 0.00353 -0.00270
|
|
25 2S -0.01217 0.01952 -0.01380 -0.00263 0.00571
|
|
26 3S 0.00159 -0.02010 -0.04388 -0.01137 0.00164
|
|
27 4S 0.00758 -0.02093 -0.01343 -0.00763 -0.00108
|
|
28 5PX -0.01682 0.03582 0.09649 -0.00050 0.14215
|
|
29 5PY -0.04982 0.12208 0.08467 0.03049 0.01908
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX -0.01309 0.02769 0.06850 -0.00045 0.09666
|
|
32 6PY -0.02351 0.05118 0.03712 0.01327 0.00528
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX -0.00311 0.00657 0.01107 -0.00048 0.01051
|
|
35 7PY 0.00126 -0.00307 -0.00039 -0.00044 0.00234
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00146 -0.00383 -0.00230 -0.00080 -0.00057
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00272 -0.00721 -0.00444 -0.00145 -0.00096
|
|
41 8D-2 -0.00024 0.00048 0.00314 0.00019 0.00645
|
|
42 9D 0 0.00093 0.00000 -0.00020 0.00049 0.00175
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00145 0.00000 -0.00076 0.00068 0.00174
|
|
46 9D-2 -0.00044 0.00053 0.00278 0.00029 0.00602
|
|
47 3 H 1S -0.04855 0.10195 0.07312 -0.01631 -0.07500
|
|
48 2S 0.00537 0.01475 0.00445 -0.00999 -0.04731
|
|
49 3S -0.00018 0.00234 0.00222 -0.00141 -0.00314
|
|
50 4PX -0.00496 0.00923 0.00619 -0.00110 -0.00642
|
|
51 4PY 0.00336 -0.00671 -0.00406 0.00032 0.00397
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00538 -0.00346 -0.00530 -0.00117 -0.00820
|
|
54 5PY -0.00281 0.00173 0.00548 0.00149 0.01411
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.20516
|
|
7 5PZ 0.00000 0.09509
|
|
8 6PX 0.00150 0.00000 0.00164
|
|
9 6PY 0.03978 0.00000 0.00058 0.01330
|
|
10 6PZ 0.00000 0.04213 0.00000 0.00000 0.01866
|
|
11 7PX 0.00269 0.00000 -0.00029 -0.00021 0.00000
|
|
12 7PY -0.00023 0.00000 -0.00003 -0.00004 0.00000
|
|
13 7PZ 0.00000 -0.00036 0.00000 0.00000 -0.00016
|
|
14 8D 0 0.00686 0.00000 0.00038 0.00047 0.00000
|
|
15 8D+1 0.00000 -0.00098 0.00000 0.00000 -0.00043
|
|
16 8D-1 0.00000 -0.01537 0.00000 0.00000 -0.00681
|
|
17 8D+2 0.02175 0.00000 0.00033 0.00274 0.00000
|
|
18 8D-2 -0.01166 0.00000 -0.00140 -0.00480 0.00000
|
|
19 9D 0 -0.00206 0.00000 -0.00019 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.00274 0.00000 0.00000 -0.00121
|
|
21 9D-1 0.00000 0.00338 0.00000 0.00000 0.00150
|
|
22 9D+2 -0.01081 0.00000 0.00033 -0.00098 0.00000
|
|
23 9D-2 -0.00061 0.00000 0.00037 0.00037 0.00000
|
|
24 2 O 1S 0.02720 0.00000 0.00289 -0.00902 0.00000
|
|
25 2S -0.05596 0.00000 -0.00491 0.00872 0.00000
|
|
26 3S -0.00736 0.00000 -0.00396 0.01770 0.00000
|
|
27 4S 0.04497 0.00000 0.00096 0.01053 0.00000
|
|
28 5PX 0.04647 0.00000 0.01797 0.03572 0.00000
|
|
29 5PY -0.18984 0.00000 -0.00390 -0.03295 0.00000
|
|
30 5PZ 0.00000 0.16003 0.00000 0.00000 0.07090
|
|
31 6PX 0.03260 0.00000 0.01217 0.02503 0.00000
|
|
32 6PY -0.07651 0.00000 -0.00155 -0.01519 0.00000
|
|
33 6PZ 0.00000 0.11183 0.00000 0.00000 0.04955
|
|
34 7PX 0.00739 0.00000 0.00136 0.00411 0.00000
|
|
35 7PY 0.00494 0.00000 0.00054 0.00081 0.00000
|
|
36 7PZ 0.00000 0.01357 0.00000 0.00000 0.00601
|
|
37 8D 0 0.00596 0.00000 0.00018 0.00077 0.00000
|
|
38 8D+1 0.00000 -0.00011 0.00000 0.00000 -0.00005
|
|
39 8D-1 0.00000 0.00811 0.00000 0.00000 0.00360
|
|
40 8D+2 0.01058 0.00000 0.00033 0.00134 0.00000
|
|
41 8D-2 0.00038 0.00000 0.00079 0.00104 0.00000
|
|
42 9D 0 -0.00406 0.00000 0.00007 -0.00057 0.00000
|
|
43 9D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
44 9D-1 0.00000 0.00864 0.00000 0.00000 0.00383
|
|
45 9D+2 -0.00618 0.00000 -0.00001 -0.00094 0.00000
|
|
46 9D-2 -0.00073 0.00000 0.00070 0.00077 0.00000
|
|
47 3 H 1S 0.11693 0.00000 -0.00796 0.03166 0.00000
|
|
48 2S 0.06816 0.00000 -0.00403 0.01123 0.00000
|
|
49 3S 0.01004 0.00000 -0.00016 0.00236 0.00000
|
|
50 4PX 0.00749 0.00000 -0.00078 0.00224 0.00000
|
|
51 4PY -0.00166 0.00000 0.00059 -0.00087 0.00000
|
|
52 4PZ 0.00000 0.00285 0.00000 0.00000 0.00126
|
|
53 5PX 0.00635 0.00000 -0.00074 -0.00010 0.00000
|
|
54 5PY -0.00879 0.00000 0.00138 0.00039 0.00000
|
|
55 5PZ 0.00000 -0.00282 0.00000 0.00000 -0.00125
|
|
11 12 13 14 15
|
|
11 7PX 0.00019
|
|
12 7PY 0.00003 0.00004
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00016 0.00002 0.00000 0.00048
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
16 8D-1 0.00000 0.00000 0.00006 0.00000 0.00016
|
|
17 8D+2 0.00044 -0.00002 0.00000 0.00102 0.00000
|
|
18 8D-2 0.00043 0.00012 0.00000 -0.00021 0.00000
|
|
19 9D 0 -0.00004 0.00001 0.00000 -0.00017 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00001 0.00000 0.00003
|
|
21 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00003
|
|
22 9D+2 -0.00031 0.00006 0.00000 -0.00041 0.00000
|
|
23 9D-2 -0.00014 -0.00002 0.00000 -0.00003 0.00000
|
|
24 2 O 1S 0.00042 -0.00134 0.00000 0.00237 0.00000
|
|
25 2S -0.00102 0.00243 0.00000 -0.00442 0.00000
|
|
26 3S 0.00010 0.00322 0.00000 -0.00187 0.00000
|
|
27 4S 0.00062 0.00054 0.00000 0.00183 0.00000
|
|
28 5PX -0.00597 -0.00089 0.00000 0.00081 0.00000
|
|
29 5PY -0.00388 -0.00197 0.00000 -0.00941 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00060 0.00000 -0.00164
|
|
31 6PX -0.00412 -0.00063 0.00000 0.00046 0.00000
|
|
32 6PY -0.00150 -0.00106 0.00000 -0.00367 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00042 0.00000 -0.00115
|
|
34 7PX -0.00050 -0.00011 0.00000 0.00004 0.00000
|
|
35 7PY -0.00001 -0.00002 0.00000 0.00030 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00005 0.00000 -0.00014
|
|
37 8D 0 0.00012 0.00002 0.00000 0.00033 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00008
|
|
40 8D+2 0.00022 0.00005 0.00000 0.00059 0.00000
|
|
41 8D-2 -0.00026 -0.00003 0.00000 0.00003 0.00000
|
|
42 9D 0 -0.00009 0.00002 0.00000 -0.00014 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00009
|
|
45 9D+2 -0.00009 0.00004 0.00000 -0.00022 0.00000
|
|
46 9D-2 -0.00025 -0.00002 0.00000 -0.00002 0.00000
|
|
47 3 H 1S 0.00140 -0.00084 0.00000 -0.00042 0.00000
|
|
48 2S 0.00185 -0.00012 0.00000 0.00140 0.00000
|
|
49 3S 0.00012 -0.00001 0.00000 0.00020 0.00000
|
|
50 4PX 0.00010 -0.00007 0.00000 -0.00014 0.00000
|
|
51 4PY -0.00003 0.00004 0.00000 0.00022 0.00000
|
|
52 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
|
|
53 5PX 0.00042 0.00005 0.00000 0.00028 0.00000
|
|
54 5PY -0.00062 -0.00001 0.00000 -0.00030 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00001 0.00000 0.00003
|
|
16 17 18 19 20
|
|
16 8D-1 0.00248
|
|
17 8D+2 0.00000 0.00274
|
|
18 8D-2 0.00000 -0.00073 0.00286
|
|
19 9D 0 0.00000 -0.00036 0.00009 0.00008
|
|
20 9D+1 0.00044 0.00000 0.00000 0.00000 0.00008
|
|
21 9D-1 -0.00055 0.00000 0.00000 0.00000 -0.00010
|
|
22 9D+2 0.00000 -0.00138 -0.00004 0.00015 0.00000
|
|
23 9D-2 0.00000 -0.00015 -0.00048 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00622 -0.00149 -0.00220 0.00000
|
|
25 2S 0.00000 -0.01166 0.00288 0.00296 0.00000
|
|
26 3S 0.00000 -0.00614 0.00163 0.00248 0.00000
|
|
27 4S 0.00000 0.00446 -0.00257 -0.00031 0.00000
|
|
28 5PX 0.00000 0.00031 -0.02796 -0.00063 0.00000
|
|
29 5PY 0.00000 -0.02192 0.00648 0.00223 0.00000
|
|
30 5PZ -0.02587 0.00000 0.00000 0.00000 -0.00461
|
|
31 6PX 0.00000 0.00015 -0.01932 -0.00039 0.00000
|
|
32 6PY 0.00000 -0.00834 0.00285 0.00071 0.00000
|
|
33 6PZ -0.01808 0.00000 0.00000 0.00000 -0.00322
|
|
34 7PX 0.00000 0.00024 -0.00267 -0.00004 0.00000
|
|
35 7PY 0.00000 0.00064 -0.00060 -0.00012 0.00000
|
|
36 7PZ -0.00219 0.00000 0.00000 0.00000 -0.00039
|
|
37 8D 0 0.00000 0.00077 -0.00021 -0.00010 0.00000
|
|
38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00131 0.00000 0.00000 0.00000 -0.00023
|
|
40 8D+2 0.00000 0.00137 -0.00035 -0.00019 0.00000
|
|
41 8D-2 0.00000 -0.00010 -0.00104 -0.00003 0.00000
|
|
42 9D 0 0.00000 -0.00047 0.00010 0.00005 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00140 0.00000 0.00000 0.00000 -0.00025
|
|
45 9D+2 0.00000 -0.00072 0.00029 0.00009 0.00000
|
|
46 9D-2 0.00000 -0.00022 -0.00088 -0.00001 0.00000
|
|
47 3 H 1S 0.00000 0.00840 -0.00569 0.00052 0.00000
|
|
48 2S 0.00000 0.00701 0.00008 -0.00027 0.00000
|
|
49 3S 0.00000 0.00091 -0.00058 -0.00004 0.00000
|
|
50 4PX 0.00000 0.00044 -0.00029 0.00008 0.00000
|
|
51 4PY 0.00000 0.00008 -0.00002 -0.00010 0.00000
|
|
52 4PZ -0.00046 0.00000 0.00000 0.00000 -0.00008
|
|
53 5PX 0.00000 0.00091 0.00089 -0.00006 0.00000
|
|
54 5PY 0.00000 -0.00127 -0.00145 0.00007 0.00000
|
|
55 5PZ 0.00046 0.00000 0.00000 0.00000 0.00008
|
|
21 22 23 24 25
|
|
21 9D-1 0.00012
|
|
22 9D+2 0.00000 0.00093
|
|
23 9D-2 0.00000 0.00018 0.00013
|
|
24 2 O 1S 0.00000 -0.00568 0.00010 1.04493
|
|
25 2S 0.00000 0.00842 -0.00013 -0.09035 0.22795
|
|
26 3S 0.00000 0.00698 -0.00052 -0.12972 0.25617
|
|
27 4S 0.00000 -0.00115 -0.00009 -0.01500 0.02460
|
|
28 5PX 0.00000 0.00566 0.00591 0.00262 -0.00629
|
|
29 5PY 0.00000 0.00739 0.00118 0.02103 -0.04729
|
|
30 5PZ 0.00569 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00385 0.00405 0.00143 -0.00392
|
|
32 6PY 0.00000 0.00230 0.00043 0.01454 -0.04104
|
|
33 6PZ 0.00398 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00029 0.00050 0.00058 -0.00119
|
|
35 7PY 0.00000 -0.00019 0.00008 0.00124 -0.00411
|
|
36 7PZ 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 -0.00032 -0.00003 0.00064 -0.00173
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 -0.00055 -0.00006 0.00122 -0.00275
|
|
41 8D-2 0.00000 0.00031 0.00025 0.00003 -0.00015
|
|
42 9D 0 0.00000 0.00030 0.00004 -0.00089 0.00262
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00043 0.00003 -0.00161 0.00466
|
|
46 9D-2 0.00000 0.00035 0.00023 -0.00035 0.00055
|
|
47 3 H 1S 0.00000 -0.00750 -0.00119 0.00623 -0.01573
|
|
48 2S 0.00000 -0.00510 -0.00127 0.00868 -0.01621
|
|
49 3S 0.00000 -0.00051 -0.00005 -0.00024 -0.00069
|
|
50 4PX 0.00000 -0.00052 -0.00011 -0.00012 -0.00022
|
|
51 4PY 0.00000 0.00018 0.00007 0.00087 -0.00110
|
|
52 4PZ 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 -0.00069 -0.00031 0.00057 -0.00104
|
|
54 5PY 0.00000 0.00117 0.00050 -0.00271 0.00486
|
|
55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.31432
|
|
27 4S 0.04757 0.01918
|
|
28 5PX -0.00323 0.01602 0.31113
|
|
29 5PY -0.13973 -0.07349 -0.02094 0.30442
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.26932
|
|
31 6PX -0.00228 0.01084 0.21397 -0.01309 0.00000
|
|
32 6PY -0.08338 -0.03401 -0.01261 0.13554 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18821
|
|
34 7PX -0.00096 0.00168 0.02752 -0.00244 0.00000
|
|
35 7PY -0.00285 0.00110 0.00566 -0.00513 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.02284
|
|
37 8D 0 0.00048 0.00172 0.00061 -0.00788 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.01366
|
|
40 8D+2 0.00135 0.00316 0.00096 -0.01446 0.00000
|
|
41 8D-2 -0.00019 0.00041 0.01243 -0.00006 0.00000
|
|
42 9D 0 0.00204 -0.00052 0.00077 0.00275 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01455
|
|
45 9D+2 0.00392 -0.00073 -0.00050 0.00385 0.00000
|
|
46 9D-2 0.00034 0.00021 0.01100 0.00075 0.00000
|
|
47 3 H 1S -0.01092 0.01267 -0.01253 -0.03805 0.00000
|
|
48 2S -0.00422 0.01107 -0.03783 -0.05025 0.00000
|
|
49 3S 0.00142 0.00216 0.00167 -0.00821 0.00000
|
|
50 4PX -0.00039 0.00054 -0.00234 -0.00090 0.00000
|
|
51 4PY -0.00019 0.00036 0.00275 -0.00254 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00480
|
|
53 5PX 0.00135 0.00146 -0.01309 -0.00834 0.00000
|
|
54 5PY 0.00305 -0.00085 0.02173 0.00749 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00474
|
|
31 32 33 34 35
|
|
31 6PX 0.14722
|
|
32 6PY -0.00812 0.06224
|
|
33 6PZ 0.00000 0.00000 0.13153
|
|
34 7PX 0.01901 -0.00127 0.00000 0.00258
|
|
35 7PY 0.00384 -0.00191 0.00000 0.00049 0.00029
|
|
36 7PZ 0.00000 0.00000 0.01596 0.00000 0.00000
|
|
37 8D 0 0.00037 -0.00324 0.00000 0.00007 0.00020
|
|
38 8D+1 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00954 0.00000 0.00000
|
|
40 8D+2 0.00057 -0.00599 0.00000 0.00011 0.00035
|
|
41 8D-2 0.00852 -0.00019 0.00000 0.00105 0.00022
|
|
42 9D 0 0.00051 0.00091 0.00000 -0.00001 -0.00008
|
|
43 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.01017 0.00000 0.00000
|
|
45 9D+2 -0.00037 0.00121 0.00000 -0.00016 -0.00016
|
|
46 9D-2 0.00754 0.00011 0.00000 0.00091 0.00017
|
|
47 3 H 1S -0.00598 -0.01361 0.00000 0.00353 -0.00024
|
|
48 2S -0.02527 -0.01925 0.00000 -0.00152 0.00028
|
|
49 3S 0.00124 -0.00344 0.00000 0.00038 0.00015
|
|
50 4PX -0.00138 -0.00024 0.00000 0.00016 -0.00011
|
|
51 4PY 0.00174 -0.00109 0.00000 0.00004 0.00017
|
|
52 4PZ 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
53 5PX -0.00900 -0.00331 0.00000 -0.00105 -0.00006
|
|
54 5PY 0.01487 0.00244 0.00000 0.00168 0.00016
|
|
55 5PZ 0.00000 0.00000 -0.00331 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00194
|
|
37 8D 0 0.00000 0.00024
|
|
38 8D+1 -0.00002 0.00000 0.00000
|
|
39 8D-1 0.00116 0.00000 -0.00001 0.00069
|
|
40 8D+2 0.00000 0.00044 0.00000 0.00000 0.00080
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00011 0.00000 0.00000 -0.00019
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00123 0.00000 -0.00001 0.00074 0.00000
|
|
45 9D+2 0.00000 -0.00017 0.00000 0.00000 -0.00029
|
|
46 9D-2 0.00000 -0.00003 0.00000 0.00000 -0.00005
|
|
47 3 H 1S 0.00000 0.00112 0.00000 0.00000 0.00172
|
|
48 2S 0.00000 0.00157 0.00000 0.00000 0.00275
|
|
49 3S 0.00000 0.00023 0.00000 0.00000 0.00041
|
|
50 4PX 0.00000 0.00002 0.00000 0.00000 0.00001
|
|
51 4PY 0.00000 0.00009 0.00000 0.00000 0.00018
|
|
52 4PZ 0.00041 0.00000 0.00000 0.00024 0.00000
|
|
53 5PX 0.00000 0.00025 0.00000 0.00000 0.00045
|
|
54 5PY 0.00000 -0.00027 0.00000 0.00000 -0.00048
|
|
55 5PZ -0.00040 0.00000 0.00000 -0.00024 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00052
|
|
42 9D 0 0.00006 0.00010
|
|
43 9D+1 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00079
|
|
45 9D+2 0.00003 0.00015 0.00000 0.00000 0.00024
|
|
46 9D-2 0.00046 0.00008 0.00000 0.00000 0.00006
|
|
47 3 H 1S -0.00218 -0.00286 0.00000 0.00000 -0.00396
|
|
48 2S -0.00224 -0.00171 0.00000 0.00000 -0.00227
|
|
49 3S -0.00003 -0.00020 0.00000 0.00000 -0.00029
|
|
50 4PX -0.00022 -0.00020 0.00000 0.00000 -0.00026
|
|
51 4PY 0.00018 0.00007 0.00000 0.00000 0.00007
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
53 5PX -0.00058 -0.00019 0.00000 0.00000 -0.00021
|
|
54 5PY 0.00097 0.00033 0.00000 0.00000 0.00037
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00042
|
|
47 3 H 1S -0.00255 0.15464
|
|
48 2S -0.00238 0.06458 0.03655
|
|
49 3S -0.00008 0.00808 0.00397 0.00057
|
|
50 4PX -0.00024 0.01221 0.00488 0.00058 0.00099
|
|
51 4PY 0.00016 -0.00658 -0.00229 -0.00023 -0.00057
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX -0.00056 0.00467 0.00455 0.00033 0.00035
|
|
54 5PY 0.00093 -0.00940 -0.00746 -0.00050 -0.00075
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00038
|
|
52 4PZ 0.00000 0.00009
|
|
53 5PX -0.00015 0.00000 0.00093
|
|
54 5PY 0.00039 0.00000 -0.00140 0.00230
|
|
55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00008
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06739
|
|
2 2S -0.02645 0.37371
|
|
3 3S -0.03079 0.25771 0.36143
|
|
4 4S -0.00089 0.00712 0.01914 0.01158
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38261
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08694
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 -0.00051 0.00145 0.00030 0.00000
|
|
25 2S -0.00023 0.00620 -0.01190 -0.00158 0.00000
|
|
26 3S 0.00048 -0.01901 -0.05828 -0.01173 0.00000
|
|
27 4S 0.00107 -0.01645 -0.01641 -0.01209 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.01451
|
|
29 5PY -0.00219 0.04881 0.01918 0.00184 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02369
|
|
32 6PY -0.00681 0.05418 0.02709 0.00389 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00423
|
|
35 7PY 0.00023 -0.00285 -0.00137 -0.00046 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.00006 0.00066 0.00008 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 -0.00022 0.00223 0.00032 0.00001 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00258
|
|
42 9D 0 -0.00021 0.00007 0.00010 -0.00001 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 -0.00059 0.00035 0.00056 -0.00002 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00642
|
|
47 3 H 1S -0.00361 0.04907 0.02594 -0.01550 0.07821
|
|
48 2S 0.00195 -0.00004 -0.03285 -0.02069 0.02757
|
|
49 3S 0.00002 0.00071 0.00028 -0.00305 0.00032
|
|
50 4PX -0.00074 0.00627 0.00297 -0.00009 0.00221
|
|
51 4PY -0.00027 0.00227 0.00039 -0.00005 0.00399
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00114 -0.00245 -0.00365 -0.00041 -0.00108
|
|
54 5PY 0.00036 -0.00036 -0.00225 -0.00036 0.00334
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.46225
|
|
7 5PZ 0.00000 0.19017
|
|
8 6PX 0.00000 0.00000 0.10883
|
|
9 6PY 0.05690 0.00000 0.00000 0.04132
|
|
10 6PZ 0.00000 0.04472 0.00000 0.00000 0.03733
|
|
11 7PX 0.00000 0.00000 0.01110 0.00000 0.00000
|
|
12 7PY 0.00023 0.00000 0.00000 0.00059 0.00000
|
|
13 7PZ 0.00000 -0.00011 0.00000 0.00000 -0.00019
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S -0.00298 0.00000 0.00000 0.00150 0.00000
|
|
25 2S 0.03540 0.00000 0.00000 -0.00603 0.00000
|
|
26 3S 0.00915 0.00000 0.00000 -0.01903 0.00000
|
|
27 4S -0.01235 0.00000 0.00000 -0.00942 0.00000
|
|
28 5PX 0.00000 0.00000 -0.01045 0.00000 0.00000
|
|
29 5PY 0.11518 0.00000 0.00000 0.00378 0.00000
|
|
30 5PZ 0.00000 0.03198 0.00000 0.00000 0.02184
|
|
31 6PX 0.00000 0.00000 -0.03376 0.00000 0.00000
|
|
32 6PY 0.04323 0.00000 0.00000 -0.00068 0.00000
|
|
33 6PZ 0.00000 0.06716 0.00000 0.00000 0.05479
|
|
34 7PX 0.00000 0.00000 -0.01904 0.00000 0.00000
|
|
35 7PY 0.00068 0.00000 0.00000 0.00038 0.00000
|
|
36 7PZ 0.00000 0.00529 0.00000 0.00000 0.00786
|
|
37 8D 0 0.00139 0.00000 0.00000 -0.00003 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00284 0.00000 0.00000 0.00065
|
|
40 8D+2 0.00419 0.00000 0.00000 -0.00010 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
42 9D 0 -0.00018 0.00000 0.00000 0.00015 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00822 0.00000 0.00000 0.00305
|
|
45 9D+2 -0.00050 0.00000 0.00000 0.00046 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
47 3 H 1S 0.03770 0.00000 0.04314 0.01096 0.00000
|
|
48 2S 0.01210 0.00000 0.02489 0.00142 0.00000
|
|
49 3S 0.00035 0.00000 0.00048 0.00030 0.00000
|
|
50 4PX 0.00465 0.00000 0.00003 0.00078 0.00000
|
|
51 4PY 0.00000 0.00000 0.00086 -0.00001 0.00000
|
|
52 4PZ 0.00000 0.00114 0.00000 0.00000 0.00071
|
|
53 5PX 0.00212 0.00000 0.00054 0.00019 0.00000
|
|
54 5PY -0.00407 0.00000 -0.00022 -0.00035 0.00000
|
|
55 5PZ 0.00000 -0.00168 0.00000 0.00000 -0.00179
|
|
11 12 13 14 15
|
|
11 7PX 0.00383
|
|
12 7PY 0.00000 0.00016
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00105
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 O 1S 0.00000 0.00008 0.00000 -0.00029 0.00000
|
|
25 2S 0.00000 -0.00081 0.00000 0.00196 0.00000
|
|
26 3S 0.00000 -0.00207 0.00000 0.00059 0.00000
|
|
27 4S 0.00000 -0.00055 0.00000 -0.00007 0.00000
|
|
28 5PX -0.00181 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.00017 0.00000 0.00262 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
31 6PX -0.00726 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -0.00051 0.00000 -0.00016 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
34 7PX -0.00547 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 -0.00005 0.00000 0.00002 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
46 9D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00226 -0.00052 0.00000 0.00061 0.00000
|
|
48 2S 0.00183 -0.00038 0.00000 -0.00006 0.00000
|
|
49 3S 0.00010 -0.00002 0.00000 0.00000 0.00000
|
|
50 4PX 0.00005 0.00000 0.00000 0.00002 0.00000
|
|
51 4PY 0.00001 0.00002 0.00000 0.00003 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
53 5PX 0.00059 0.00001 0.00000 0.00003 0.00000
|
|
54 5PY -0.00014 -0.00006 0.00000 0.00003 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
16 17 18 19 20
|
|
16 8D-1 0.00497
|
|
17 8D+2 0.00000 0.00552
|
|
18 8D-2 0.00000 0.00000 0.00878
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00016
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
21 9D-1 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00144 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
24 2 O 1S 0.00000 -0.00129 0.00000 0.00020 0.00000
|
|
25 2S 0.00000 0.00874 0.00000 -0.00113 0.00000
|
|
26 3S 0.00000 0.00307 0.00000 -0.00104 0.00000
|
|
27 4S 0.00000 -0.00030 0.00000 0.00004 0.00000
|
|
28 5PX 0.00000 0.00000 0.01989 0.00000 0.00000
|
|
29 5PY 0.00000 0.01025 0.00000 0.00020 0.00000
|
|
30 5PZ 0.01399 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.02039 0.00000 0.00000
|
|
32 6PY 0.00000 -0.00061 0.00000 0.00025 0.00000
|
|
33 6PZ 0.01387 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
35 7PY 0.00000 0.00007 0.00000 -0.00004 0.00000
|
|
36 7PZ 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 -0.00003 0.00000 -0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00086 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00025 0.00000 0.00002 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00018 0.00000 0.00003 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00094 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00196 0.00777 -0.00014 0.00000
|
|
48 2S 0.00000 0.00035 0.00052 0.00009 0.00000
|
|
49 3S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
50 4PX 0.00000 -0.00015 0.00005 0.00001 0.00000
|
|
51 4PY 0.00000 -0.00009 -0.00003 0.00001 0.00000
|
|
52 4PZ -0.00022 0.00000 0.00000 0.00000 0.00005
|
|
53 5PX 0.00000 -0.00029 0.00009 -0.00002 0.00000
|
|
54 5PY 0.00000 0.00039 0.00045 -0.00002 0.00000
|
|
55 5PZ 0.00012 0.00000 0.00000 0.00000 -0.00008
|
|
21 22 23 24 25
|
|
21 9D-1 0.00024
|
|
22 9D+2 0.00000 0.00212
|
|
23 9D-2 0.00000 0.00000 0.00239
|
|
24 2 O 1S 0.00000 0.00090 0.00000 2.09006
|
|
25 2S 0.00000 -0.00579 0.00000 -0.04079 0.45698
|
|
26 3S 0.00000 -0.00543 0.00000 -0.04781 0.40711
|
|
27 4S 0.00000 0.00031 0.00000 -0.00209 0.01897
|
|
28 5PX 0.00000 0.00000 0.00069 0.00000 0.00000
|
|
29 5PY 0.00000 0.00129 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00267 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
32 6PY 0.00000 0.00173 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00491 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
35 7PY 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00034 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.00151 0.00442 0.00000 -0.00019
|
|
48 2S 0.00000 -0.00059 0.00173 0.00025 -0.00281
|
|
49 3S 0.00000 -0.00001 0.00001 -0.00001 -0.00014
|
|
50 4PX 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 -0.00003 -0.00016 0.00000 0.00002
|
|
52 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00064 -0.00004 0.00002 -0.00024
|
|
54 5PY 0.00000 -0.00091 -0.00017 0.00019 -0.00201
|
|
55 5PZ -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.63085
|
|
27 4S 0.06909 0.03845
|
|
28 5PX 0.00000 0.00000 0.72433
|
|
29 5PY 0.00000 0.00000 0.00000 0.61605
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.53865
|
|
31 6PX 0.00000 0.00000 0.25662 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.13807 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18869
|
|
34 7PX 0.00000 0.00000 0.01129 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 -0.00129 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00597
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00062 0.00466 -0.00030 -0.00064 0.00000
|
|
48 2S -0.00037 0.00986 0.00084 -0.00496 0.00000
|
|
49 3S 0.00096 0.00258 -0.00007 -0.00030 0.00000
|
|
50 4PX -0.00004 0.00005 0.00001 -0.00002 0.00000
|
|
51 4PY 0.00007 -0.00008 0.00001 0.00007 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
53 5PX 0.00045 0.00063 -0.00027 -0.00115 0.00000
|
|
54 5PY -0.00252 0.00074 0.00310 -0.00134 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00041
|
|
31 32 33 34 35
|
|
31 6PX 0.36354
|
|
32 6PY 0.00000 0.12712
|
|
33 6PZ 0.00000 0.00000 0.26305
|
|
34 7PX 0.03642 0.00000 0.00000 0.01477
|
|
35 7PY 0.00000 -0.00205 0.00000 0.00000 0.00060
|
|
36 7PZ 0.00000 0.00000 0.01822 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00390 -0.00228 0.00000 -0.00512 0.00019
|
|
48 2S 0.00174 -0.00865 0.00000 -0.00330 0.00068
|
|
49 3S -0.00029 -0.00068 0.00000 -0.00033 0.00012
|
|
50 4PX 0.00004 -0.00008 0.00000 -0.00002 -0.00002
|
|
51 4PY -0.00002 0.00042 0.00000 -0.00009 -0.00001
|
|
52 4PZ 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
53 5PX -0.00186 -0.00175 0.00000 -0.00091 -0.00004
|
|
54 5PY 0.00810 -0.00141 0.00000 0.00108 -0.00001
|
|
55 5PZ 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00387
|
|
37 8D 0 0.00000 0.00050
|
|
38 8D+1 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00138
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00162
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
48 2S 0.00000 -0.00004 0.00000 0.00000 -0.00008
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
54 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
55 5PZ -0.00035 0.00000 0.00000 -0.00002 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00105
|
|
42 9D 0 0.00000 0.00021
|
|
43 9D+1 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00157
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
46 9D-2 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00007 0.00053 0.00000 0.00000 0.00068
|
|
48 2S 0.00011 0.00029 0.00000 0.00000 0.00036
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
50 4PX 0.00000 0.00002 0.00000 0.00000 0.00006
|
|
51 4PY 0.00001 0.00001 0.00000 0.00000 0.00001
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
53 5PX -0.00001 0.00001 0.00000 0.00000 0.00009
|
|
54 5PY 0.00007 0.00004 0.00000 0.00000 -0.00003
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00086
|
|
47 3 H 1S 0.00082 0.36473
|
|
48 2S 0.00068 0.11209 0.09455
|
|
49 3S 0.00000 0.00566 0.00671 0.00125
|
|
50 4PX 0.00001 0.00000 0.00000 0.00000 0.00203
|
|
51 4PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX -0.00009 0.00000 0.00000 0.00000 0.00036
|
|
54 5PY 0.00027 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00095
|
|
52 4PZ 0.00000 0.00017
|
|
53 5PX 0.00000 0.00000 0.00194
|
|
54 5PY 0.00029 0.00000 0.00000 0.00473
|
|
55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00017
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99961 0.99991 0.99970 0.00021
|
|
2 2S 0.74123 0.40106 0.34017 0.06089
|
|
3 3S 0.55914 0.33323 0.22591 0.10732
|
|
4 4S -0.02305 -0.00577 -0.01728 0.01151
|
|
5 5PX 0.62994 0.44328 0.18666 0.25662
|
|
6 5PY 0.76543 0.41588 0.34955 0.06632
|
|
7 5PZ 0.34974 0.17487 0.17487 0.00000
|
|
8 6PX 0.21461 0.19086 0.02375 0.16711
|
|
9 6PY 0.08307 0.05179 0.03128 0.02051
|
|
10 6PZ 0.16897 0.08449 0.08449 0.00000
|
|
11 7PX 0.00792 0.01133 -0.00341 0.01474
|
|
12 7PY -0.00406 -0.00185 -0.00221 0.00037
|
|
13 7PZ -0.00070 -0.00035 -0.00035 0.00000
|
|
14 8D 0 0.00628 0.00355 0.00273 0.00082
|
|
15 8D+1 0.00006 0.00003 0.00003 0.00000
|
|
16 8D-1 0.03435 0.01717 0.01717 0.00000
|
|
17 8D+2 0.02659 0.01329 0.01330 -0.00001
|
|
18 8D-2 0.06077 0.04021 0.02056 0.01965
|
|
19 9D 0 -0.00160 -0.00074 -0.00086 0.00011
|
|
20 9D+1 0.00016 0.00008 0.00008 0.00000
|
|
21 9D-1 -0.00828 -0.00414 -0.00414 0.00000
|
|
22 9D+2 -0.00853 -0.00380 -0.00473 0.00094
|
|
23 9D-2 0.01339 0.01721 -0.00381 0.02102
|
|
24 2 O 1S 1.99919 0.99960 0.99959 0.00001
|
|
25 2S 0.86171 0.43150 0.43021 0.00129
|
|
26 3S 0.95387 0.47612 0.47775 -0.00163
|
|
27 4S 0.07665 0.03902 0.03763 0.00139
|
|
28 5PX 1.01839 0.57112 0.44727 0.12385
|
|
29 5PY 0.94529 0.47695 0.46835 0.00860
|
|
30 5PZ 0.79798 0.39899 0.39899 0.00000
|
|
31 6PX 0.66593 0.35413 0.31180 0.04233
|
|
32 6PY 0.37029 0.18339 0.18690 -0.00351
|
|
33 6PZ 0.59942 0.29971 0.29971 0.00000
|
|
34 7PX 0.02722 0.00774 0.01948 -0.01173
|
|
35 7PY -0.00530 -0.00302 -0.00229 -0.00073
|
|
36 7PZ 0.04088 0.02044 0.02044 0.00000
|
|
37 8D 0 0.00242 0.00122 0.00120 0.00002
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00646 0.00323 0.00323 0.00000
|
|
40 8D+2 0.00784 0.00392 0.00392 0.00000
|
|
41 8D-2 0.00521 0.00282 0.00240 0.00042
|
|
42 9D 0 0.00095 0.00051 0.00044 0.00007
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.01446 0.00723 0.00723 0.00000
|
|
45 9D+2 0.00178 0.00115 0.00063 0.00051
|
|
46 9D-2 0.01102 0.00614 0.00487 0.00127
|
|
47 3 H 1S 0.71710 0.39568 0.32141 0.07427
|
|
48 2S 0.22578 0.11774 0.10804 0.00970
|
|
49 3S 0.01499 0.00705 0.00794 -0.00089
|
|
50 4PX 0.01879 0.00984 0.00895 0.00090
|
|
51 4PY 0.00867 0.00491 0.00375 0.00116
|
|
52 4PZ 0.00223 0.00112 0.00112 0.00000
|
|
53 5PX -0.00543 -0.00060 -0.00483 0.00424
|
|
54 5PY 0.00694 0.00364 0.00330 0.00034
|
|
55 5PZ -0.00575 -0.00287 -0.00287 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 4.921121 0.421189 0.272724
|
|
2 O 0.421189 7.990446 -0.009985
|
|
3 H 0.272724 -0.009985 0.720576
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.919585 -0.146345 -0.025099
|
|
2 O -0.146345 0.322020 -0.013522
|
|
3 H -0.025099 -0.013522 0.128329
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.384966 0.748141
|
|
2 O -0.401651 0.162152
|
|
3 H 0.016685 0.089707
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.401651 0.837848
|
|
2 O -0.401651 0.162152
|
|
Electronic spatial extent (au): <R**2>= 50.7372
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -0.9301 Y= 1.9931 Z= 0.0000 Tot= 2.1994
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.3603 YY= -11.5772 ZZ= -10.9807
|
|
XY= -1.1019 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.0543 YY= -0.2711 ZZ= 0.3254
|
|
XY= -1.1019 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -1.4040 YYY= -1.7926 ZZZ= 0.0000 XYY= -1.7854
|
|
XXY= -0.3467 XXZ= 0.0000 XZZ= -0.1906 YZZ= -0.5612
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.7161 YYYY= -40.1716 ZZZZ= -9.7969 XXXY= 0.7605
|
|
XXXZ= 0.0000 YYYX= -0.1807 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.9842 XXZZ= -4.2191 YYZZ= -8.2247
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5966
|
|
N-N= 2.648830242808D+01 E-N=-3.199274725487D+02 KE= 1.130611042765D+02
|
|
Symmetry A' KE= 1.093614453366D+02
|
|
Symmetry A" KE= 3.699658939915D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.628517 29.202514
|
|
2 O -11.370936 16.037633
|
|
3 O -1.466257 2.790730
|
|
4 O -0.857908 1.838793
|
|
5 O -0.710156 1.979056
|
|
6 O -0.646236 1.849829
|
|
7 O -0.583098 2.008131
|
|
8 O -0.380882 1.647730
|
|
9 V 0.034441 0.083063
|
|
10 V 0.067843 0.461108
|
|
11 V 0.089130 0.140842
|
|
12 V 0.099066 0.162202
|
|
13 V 0.147848 0.976937
|
|
14 V 0.161308 0.299034
|
|
15 V 0.219965 0.271595
|
|
16 V 0.248187 0.431314
|
|
17 V 0.258001 0.525786
|
|
18 V 0.286580 0.697002
|
|
19 V 0.330535 0.639807
|
|
20 V 0.363447 0.533440
|
|
21 V 0.418519 0.583121
|
|
22 V 0.471445 0.665461
|
|
23 V 0.510387 0.775160
|
|
24 V 0.516100 0.816027
|
|
25 V 0.582402 0.885262
|
|
26 V 0.622244 0.816635
|
|
27 V 0.654482 1.348266
|
|
28 V 0.715574 1.454225
|
|
29 V 0.790542 1.745262
|
|
30 V 0.852194 1.705018
|
|
31 V 0.908666 2.436862
|
|
32 V 0.978495 1.857967
|
|
33 V 1.137245 1.342131
|
|
34 V 1.155838 1.556968
|
|
35 V 1.215626 2.067996
|
|
36 V 1.218146 1.961858
|
|
37 V 1.401852 2.819893
|
|
38 V 1.512899 2.138661
|
|
39 V 1.546922 2.590682
|
|
40 V 1.663658 3.836820
|
|
41 V 1.664099 2.684661
|
|
42 V 1.798095 3.503987
|
|
43 V 1.880949 2.565929
|
|
44 V 1.959523 3.307901
|
|
45 V 2.136322 3.281666
|
|
46 V 2.156691 2.683307
|
|
47 V 2.184876 3.250237
|
|
48 V 2.364660 3.765630
|
|
49 V 2.710570 4.126222
|
|
50 V 3.103928 5.067030
|
|
51 V 3.615451 4.861213
|
|
52 V 3.618529 4.866564
|
|
53 V 3.710006 5.024535
|
|
54 V 3.769212 5.086011
|
|
55 V 4.048271 5.915854
|
|
Total kinetic energy from orbitals= 1.147088343696D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.36939 415.26106 148.17547 138.51618
|
|
2 O(17) 0.02652 -16.07846 -5.73719 -5.36320
|
|
3 H(1) 0.04811 215.03689 76.73051 71.72859
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.474926 -0.115958 -0.358968
|
|
2 Atom 0.753741 -0.301907 -0.451834
|
|
3 Atom 0.027014 0.006886 -0.033900
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.432447 0.000000 0.000000
|
|
2 Atom 0.328632 0.000000 0.000000
|
|
3 Atom -0.033433 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.3590 -48.170 -17.188 -16.068 0.0000 0.0000 1.0000
|
|
1 C(13) Bbb -0.3442 -46.195 -16.483 -15.409 -0.4668 0.8843 0.0000
|
|
Bcc 0.7032 94.365 33.672 31.477 0.8843 0.4668 0.0000
|
|
|
|
Baa -0.4518 32.694 11.666 10.906 0.0000 0.0000 1.0000
|
|
2 O(17) Bbb -0.3959 28.644 10.221 9.554 -0.2749 0.9615 0.0000
|
|
Bcc 0.8477 -61.338 -21.887 -20.460 0.9615 0.2749 0.0000
|
|
|
|
Baa -0.0339 -18.087 -6.454 -6.033 0.0000 0.0000 1.0000
|
|
3 H(1) Bbb -0.0180 -9.585 -3.420 -3.197 0.5966 0.8026 0.0000
|
|
Bcc 0.0519 27.673 9.874 9.231 0.8026 -0.5966 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H1O1(2)\LOOS\05-A
|
|
pr-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full g
|
|
fprint\\G2\\0,2\C\O,1,1.17621067\H,1,1.12859543,2,124.03532275\\Versio
|
|
n=ES64L-G09RevD.01\State=2-A'\HF=-113.2615532\MP2=-113.5828209\MP3=-11
|
|
3.5826404\PUHF=-113.2615532\PMP2-0=-113.5828209\MP4SDQ=-113.5929732\CC
|
|
SD=-113.5914543\CCSD(T)=-113.6041265\RMSD=3.909e-09\PG=CS [SG(C1H1O1)]
|
|
\\@
|
|
|
|
|
|
NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE
|
|
WITHOUT GOING THROUGH MATHEMATICAL PEOPLE.
|
|
-- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492
|
|
Job cpu time: 0 days 0 hours 0 minutes 31.2 seconds.
|
|
File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:00:04 2019.
|