2335 lines
143 KiB
Plaintext
2335 lines
143 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SO.inp
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Output=SO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-112901.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 112902.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-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=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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O
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S 1 OS
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Variables:
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OS 1.49682
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NAtoms= 2 NQM= 2 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
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IAtWgt= 16 32
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AtmWgt= 15.9949146 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 8.0000000 16.0000000
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Leave Link 101 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.496819
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---------------------------------------------------------------------
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Stoichiometry OS(3)
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Framework group C*V[C*(OS)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 -0.997879
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2 16 0 0.000000 0.000000 0.498940
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932
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Leave Link 202 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 0.2
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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: 12 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256
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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 O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256
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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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256
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0.7896000000D-01 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256
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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 O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256
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0.6856000000D-01 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256
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0.1185000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256
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0.3320000000D+00 0.1000000000D+01
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Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.942859364628
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.942859364628
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.942859364628
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.942859364628
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.942859364628
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0.5070000000D-01 0.1000000000D+01
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Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.942859364628
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.942859364628
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.942859364628
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.942859364628
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0.3990000000D-01 0.1000000000D+01
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Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.942859364628
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0.4790000000D+00 0.1000000000D+01
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Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.942859364628
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0.1520000000D+00 0.1000000000D+01
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There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 24 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 11 symmetry adapted basis functions of B2 symmetry.
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50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
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13 alpha electrons 11 beta electrons
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nuclear repulsion energy 45.2524186187 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= 2 NActive= 2 NUniq= 2 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 Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 50 RedAO= T EigKep= 6.49D-03 NBF= 24 4 11 11
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
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Leave Link 302 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 3.9
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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 Thu Apr 4 19:29:03 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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= -471.936470532656
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (PI) (PI)
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Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
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(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG)
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The electronic state of the initial guess is 3-SG.
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Leave Link 401 at Thu Apr 4 19:29:03 2019, MaxMem= 13421772800 cpu: 3.6
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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=1703386.
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IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981
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LenX= 13421305981 LenY= 13421302624
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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= 1275 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= -472.261735580825
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DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -472.261735580825 IErMin= 1 ErrMin= 4.06D-02
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ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01
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IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-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= 0.237 Goal= None Shift= 0.000
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GapD= 0.237 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=8.71D-03 MaxDP=1.61D-01 OVMax= 1.61D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -472.280806131248 Delta-E= -0.019070550424 Rises=F Damp=T
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DIIS: error= 2.13D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -472.280806131248 IErMin= 2 ErrMin= 2.13D-02
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ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 1.48D-01
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IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
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Coeff-Com: 0.116D+00 0.884D+00
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Coeff-En: 0.345D+00 0.655D+00
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Coeff: 0.164D+00 0.836D+00
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Gap= 0.212 Goal= None Shift= 0.000
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RMSDP=3.36D-03 MaxDP=3.95D-02 DE=-1.91D-02 OVMax= 1.49D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -472.339040435734 Delta-E= -0.058234304486 Rises=F Damp=F
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DIIS: error= 1.14D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -472.339040435734 IErMin= 3 ErrMin= 1.14D-02
|
|
ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 2.44D-02
|
|
IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
|
|
Coeff-Com: -0.155D+00 0.292D+00 0.863D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.137D+00 0.258D+00 0.879D+00
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=1.94D-03 MaxDP=2.86D-02 DE=-5.82D-02 OVMax= 5.90D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -472.347102461038 Delta-E= -0.008062025303 Rises=F Damp=F
|
|
DIIS: error= 1.09D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -472.347102461038 IErMin= 4 ErrMin= 1.09D-03
|
|
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 7.33D-03
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
|
|
Coeff-Com: 0.101D-01-0.162D-01-0.216D-01 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.998D-02-0.161D-01-0.213D-01 0.103D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=3.44D-04 MaxDP=5.30D-03 DE=-8.06D-03 OVMax= 5.94D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -472.347236920898 Delta-E= -0.000134459860 Rises=F Damp=F
|
|
DIIS: error= 3.39D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -472.347236920898 IErMin= 5 ErrMin= 3.39D-04
|
|
ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.73D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
|
|
Coeff-Com: -0.887D-02 0.145D-01 0.169D-01-0.200D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.884D-02 0.145D-01 0.169D-01-0.199D+00 0.118D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=9.99D-05 MaxDP=1.22D-03 DE=-1.34D-04 OVMax= 1.60D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -472.347247395594 Delta-E= -0.000010474696 Rises=F Damp=F
|
|
DIIS: error= 2.90D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -472.347247395594 IErMin= 6 ErrMin= 2.90D-04
|
|
ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 8.42D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
|
|
Coeff-Com: -0.549D-02 0.109D-01 0.387D-02-0.850D-01 0.573D-01 0.102D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.547D-02 0.108D-01 0.386D-02-0.848D-01 0.571D-01 0.102D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=5.57D-05 MaxDP=7.77D-04 DE=-1.05D-05 OVMax= 1.19D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -472.347251023035 Delta-E= -0.000003627441 Rises=F Damp=F
|
|
DIIS: error= 1.21D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -472.347251023035 IErMin= 7 ErrMin= 1.21D-04
|
|
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 4.34D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
|
|
Coeff-Com: -0.695D-03 0.203D-02-0.700D-02-0.996D-02-0.950D-01 0.207D+00
|
|
Coeff-Com: 0.904D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.694D-03 0.203D-02-0.699D-02-0.994D-02-0.949D-01 0.206D+00
|
|
Coeff: 0.904D+00
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=2.64D-05 MaxDP=4.63D-04 DE=-3.63D-06 OVMax= 7.72D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -472.347252019135 Delta-E= -0.000000996100 Rises=F Damp=F
|
|
DIIS: error= 2.52D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -472.347252019135 IErMin= 8 ErrMin= 2.52D-05
|
|
ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 7.59D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01
|
|
Coeff-Com: -0.697D-01 0.116D+01
|
|
Coeff: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01
|
|
Coeff: -0.697D-01 0.116D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=4.48D-06 MaxDP=7.51D-05 DE=-9.96D-07 OVMax= 1.33D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -472.347252059516 Delta-E= -0.000000040381 Rises=F Damp=F
|
|
DIIS: error= 1.81D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -472.347252059516 IErMin= 9 ErrMin= 1.81D-06
|
|
ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.23D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03
|
|
Coeff-Com: -0.202D-01-0.124D+00 0.114D+01
|
|
Coeff: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03
|
|
Coeff: -0.202D-01-0.124D+00 0.114D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=7.10D-07 MaxDP=1.03D-05 DE=-4.04D-08 OVMax= 1.27D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -472.347252060069 Delta-E= -0.000000000553 Rises=F Damp=F
|
|
DIIS: error= 6.23D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -472.347252060069 IErMin=10 ErrMin= 6.23D-07
|
|
ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.51D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02
|
|
Coeff-Com: 0.375D-02-0.320D-01-0.985D-01 0.112D+01
|
|
Coeff: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02
|
|
Coeff: 0.375D-02-0.320D-01-0.985D-01 0.112D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=1.95D-07 MaxDP=2.68D-06 DE=-5.53D-10 OVMax= 5.75D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -472.347252060110 Delta-E= -0.000000000041 Rises=F Damp=F
|
|
DIIS: error= 2.05D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -472.347252060110 IErMin=11 ErrMin= 2.05D-07
|
|
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.30D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03
|
|
Coeff-Com: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01
|
|
Coeff: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03
|
|
Coeff: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=3.51D-08 MaxDP=4.15D-07 DE=-4.12D-11 OVMax= 7.11D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -472.347252060111 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.33D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -472.347252060111 IErMin=12 ErrMin= 1.33D-07
|
|
ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.88D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04
|
|
Coeff-Com: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01
|
|
Coeff: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04
|
|
Coeff: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=1.73D-08 MaxDP=1.57D-07 DE=-1.48D-12 OVMax= 2.95D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -472.347252060112 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 9.42D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -472.347252060112 IErMin=13 ErrMin= 9.42D-08
|
|
ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 1.25D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04
|
|
Coeff-Com: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01
|
|
Coeff-Com: 0.251D+01
|
|
Coeff: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04
|
|
Coeff: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01
|
|
Coeff: 0.251D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=2.58D-08 MaxDP=2.40D-07 DE=-9.09D-13 OVMax= 5.03D-07
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -472.347252060113 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.76D-08 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -472.347252060113 IErMin=14 ErrMin= 2.76D-08
|
|
ErrMax= 2.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 6.15D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04
|
|
Coeff-Com: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00
|
|
Coeff-Com: -0.119D+00 0.136D+01
|
|
Coeff: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04
|
|
Coeff: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00
|
|
Coeff: -0.119D+00 0.136D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=1.16D-08 MaxDP=1.11D-07 DE=-7.96D-13 OVMax= 2.05D-07
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -472.347252060114 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.47D-09 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -472.347252060114 IErMin=15 ErrMin= 1.47D-09
|
|
ErrMax= 1.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 5.68D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.740D-08-0.226D-07 0.680D-09 0.154D-06 0.855D-06 0.242D-05
|
|
Coeff-Com: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00
|
|
Coeff-Com: -0.140D+00-0.117D+00 0.114D+01
|
|
Coeff: 0.740D-08-0.226D-07 0.680D-09 0.154D-06 0.855D-06 0.242D-05
|
|
Coeff: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00
|
|
Coeff: -0.140D+00-0.117D+00 0.114D+01
|
|
Gap= 0.201 Goal= None Shift= 0.000
|
|
RMSDP=6.75D-10 MaxDP=7.28D-09 DE=-6.82D-13 OVMax= 1.08D-08
|
|
|
|
SCF Done: E(ROHF) = -472.347252060 A.U. after 15 cycles
|
|
NFock= 15 Conv=0.67D-09 -V/T= 2.0005
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.721263864371D+02 PE=-1.214306520451D+03 EE= 2.245804633349D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Thu Apr 4 19:29:03 2019, MaxMem= 13421772800 cpu: 13.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.24D-04
|
|
Largest core mixing into a valence orbital is 1.64D-04
|
|
Largest valence mixing into a core orbital is 3.67D-04
|
|
Largest core mixing into a valence orbital is 1.87D-04
|
|
Range of M.O.s used for correlation: 7 50
|
|
NBasis= 50 NAE= 13 NBE= 11 NFC= 6 NFV= 0
|
|
NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39
|
|
Singles contribution to E2= -0.7849716917D-02
|
|
Leave Link 801 at Thu Apr 4 19:29:04 2019, MaxMem= 13421772800 cpu: 4.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 13421546588
|
|
LASXX= 66939 LTotXX= 66939 LenRXX= 66939
|
|
LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380
|
|
NonZer= 482328 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1966111
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 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.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421546588
|
|
LASXX= 50118 LTotXX= 50118 LenRXX= 326700
|
|
LTotAB= 39323 MaxLAS= 326700 LenRXY= 39323
|
|
NonZer= 344520 LenScr= 917504 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1283527
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1542563677D-01 E2= -0.4597387096D-01
|
|
alpha-beta T2 = 0.8474250958D-01 E2= -0.2350398862D+00
|
|
beta-beta T2 = 0.2466101836D-01 E2= -0.5092932789D-01
|
|
ANorm= 0.1063433558D+01
|
|
E2 = -0.3397928020D+00 EUMP2 = -0.47268704486213D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.47234725206D+03 E(PMP2)= -0.47268704486D+03
|
|
Leave Link 804 at Thu Apr 4 19:29:04 2019, MaxMem= 13421772800 cpu: 9.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108.
|
|
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= 1275 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= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= -0.18919886D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.6191383D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3331590139
|
|
E3= 0.84764349D-02 EROMP3= -0.47267856843D+03
|
|
E4(SDQ)= -0.12690092D-01 ROMP4(SDQ)= -0.47269125852D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.33301595 E(Corr)= -472.68026801
|
|
NORM(A)= 0.10601672D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.6162981D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3312694193
|
|
DE(Corr)= -0.32368068 E(CORR)= -472.67093274 Delta= 9.34D-03
|
|
NORM(A)= 0.10590537D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.3431626D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3356555527
|
|
DE(Corr)= -0.32703046 E(CORR)= -472.67428252 Delta=-3.35D-03
|
|
NORM(A)= 0.10618463D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.7464627D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3408069398
|
|
DE(Corr)= -0.33153657 E(CORR)= -472.67878863 Delta=-4.51D-03
|
|
NORM(A)= 0.10719260D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.0787027D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3398636312
|
|
DE(Corr)= -0.34269001 E(CORR)= -472.68994207 Delta=-1.12D-02
|
|
NORM(A)= 0.10695611D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.0221206D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3400088564
|
|
DE(Corr)= -0.33941399 E(CORR)= -472.68666605 Delta= 3.28D-03
|
|
NORM(A)= 0.10706876D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.9531728D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3399832284
|
|
DE(Corr)= -0.34000765 E(CORR)= -472.68725971 Delta=-5.94D-04
|
|
NORM(A)= 0.10707948D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.0064145D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3399960326
|
|
DE(Corr)= -0.34000593 E(CORR)= -472.68725799 Delta= 1.72D-06
|
|
NORM(A)= 0.10708041D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.0024666D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3399961956
|
|
DE(Corr)= -0.33999121 E(CORR)= -472.68724327 Delta= 1.47D-05
|
|
NORM(A)= 0.10708108D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.9754273D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3399925777
|
|
DE(Corr)= -0.33999493 E(CORR)= -472.68724699 Delta=-3.73D-06
|
|
NORM(A)= 0.10708075D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.2434660D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3399941145
|
|
DE(Corr)= -0.33999392 E(CORR)= -472.68724598 Delta= 1.01D-06
|
|
NORM(A)= 0.10708079D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.2784498D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3399940046
|
|
DE(Corr)= -0.33999400 E(CORR)= -472.68724606 Delta=-7.73D-08
|
|
NORM(A)= 0.10708081D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.0669642D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3399942227
|
|
DE(Corr)= -0.33999413 E(CORR)= -472.68724619 Delta=-1.33D-07
|
|
NORM(A)= 0.10708085D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.2122335D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3399942028
|
|
DE(Corr)= -0.33999417 E(CORR)= -472.68724623 Delta=-3.19D-08
|
|
NORM(A)= 0.10708087D+01
|
|
CI/CC converged in 14 iterations to DelEn=-3.19D-08 Conv= 1.00D-07 ErrA1= 5.21D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.86D-02
|
|
Time for triples= 1284.47 seconds.
|
|
T4(CCSD)= -0.14755082D-01
|
|
T5(CCSD)= 0.11189270D-02
|
|
CCSD(T)= -0.47270088238D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 19:30:11 2019, MaxMem= 13421772800 cpu: 1548.3
|
|
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
|
(PI) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG)
|
|
The electronic state is 3-SG.
|
|
Alpha occ. eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008
|
|
Alpha occ. eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933
|
|
Alpha occ. eigenvalues -- -0.63008 -0.41569 -0.41569
|
|
Alpha virt. eigenvalues -- 0.07070 0.09228 0.10299 0.10299 0.19956
|
|
Alpha virt. eigenvalues -- 0.23513 0.24548 0.24548 0.31852 0.31852
|
|
Alpha virt. eigenvalues -- 0.40314 0.44364 0.44364 0.61097 0.74111
|
|
Alpha virt. eigenvalues -- 0.74111 0.77651 0.94403 1.00882 1.00882
|
|
Alpha virt. eigenvalues -- 1.01039 1.01039 1.04654 1.04654 1.26972
|
|
Alpha virt. eigenvalues -- 1.29416 1.29416 1.51346 1.55352 1.55352
|
|
Alpha virt. eigenvalues -- 1.73211 2.84130 3.54173 3.54173 3.63892
|
|
Alpha virt. eigenvalues -- 3.63892 3.69014
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008
|
|
1 1 O 1S 0.00001 0.99735 -0.00013 0.00052 0.00000
|
|
2 2S 0.00002 0.01613 0.00056 -0.00075 0.00000
|
|
3 3S 0.00001 -0.00873 0.00063 -0.00025 0.00000
|
|
4 4S 0.00028 -0.00294 0.00573 -0.00075 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00002 0.00170 0.00017 -0.00111 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00006 -0.00400 -0.00133 0.00031 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00012 -0.00079 0.00259 -0.00017 0.00000
|
|
14 8D 0 -0.00003 0.00011 -0.00005 -0.00060 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
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 -0.00009 -0.00113 -0.00192 0.00041 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
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 S 1S 1.00127 0.00000 -0.27493 -0.00191 0.00000
|
|
25 2S -0.00444 -0.00016 1.03661 0.00692 0.00000
|
|
26 3S 0.00096 -0.00015 0.03756 -0.00176 0.00000
|
|
27 4S -0.00079 0.00558 -0.01826 0.00061 0.00000
|
|
28 5S -0.00002 0.00160 -0.00038 0.00053 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.99659
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.00005 0.00011 -0.00592 0.99625 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01025
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ -0.00009 -0.00131 -0.00334 0.01139 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00016 -0.00420 0.00381 -0.00113 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00004 -0.00014 0.00077 -0.00008 0.00000
|
|
41 10D 0 0.00005 0.00050 0.00129 -0.00095 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00040
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00008 0.00158 -0.00188 0.00055 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933
|
|
1 1 O 1S 0.00000 -0.19647 0.10462 0.03955 0.00000
|
|
2 2S 0.00000 0.40725 -0.23676 -0.09701 0.00000
|
|
3 3S 0.00000 0.47678 -0.31899 -0.14003 0.00000
|
|
4 4S 0.00000 0.06934 -0.04344 -0.05158 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.50484
|
|
6 5PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.11707 0.22250 0.45767 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.37069
|
|
9 6PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.08670 0.11001 0.29129 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04758
|
|
12 7PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00259 -0.00216 0.00637 0.00000
|
|
14 8D 0 0.00000 0.01596 0.01161 0.01900 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02037
|
|
16 8D-1 0.00013 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 0.01007 0.00531 0.01077 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.04219
|
|
21 9D-1 -0.00008 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 S 1S 0.00000 0.03348 0.06888 -0.02145 0.00000
|
|
25 2S 0.00000 -0.11680 -0.24671 0.08525 0.00000
|
|
26 3S 0.00000 0.21590 0.46729 -0.13636 0.00000
|
|
27 4S 0.00000 0.05476 0.44129 -0.28675 0.00000
|
|
28 5S 0.00000 -0.04133 0.00892 -0.03913 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.14167
|
|
30 6PY 0.99659 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.07927 -0.02306 0.18413 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.32089
|
|
33 7PY 0.01025 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 -0.14242 0.04929 -0.42180 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.18606
|
|
36 8PY -0.00040 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.03694 0.04979 -0.17422 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00745
|
|
39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.01206 -0.00198 0.00552 0.00000
|
|
41 10D 0 0.00000 0.05514 0.00145 0.08226 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.06398
|
|
43 10D-1 -0.00040 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.03412 -0.01084 -0.02071 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.01118
|
|
48 11D-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.63008 -0.41569 -0.41569 0.07070 0.09228
|
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.03286 0.01873
|
|
2 2S 0.00000 0.00000 0.00000 0.08501 -0.02000
|
|
3 3S 0.00000 0.00000 0.00000 0.15890 -0.22773
|
|
4 4S 0.00000 0.00000 0.00000 1.78111 -2.16766
|
|
5 5PX 0.00000 -0.38157 0.00000 0.00000 0.00000
|
|
6 5PY 0.50484 0.00000 -0.38157 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.08600 0.05411
|
|
8 6PX 0.00000 -0.31484 0.00000 0.00000 0.00000
|
|
9 6PY 0.37069 0.00000 -0.31484 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.19129 -0.13950
|
|
11 7PX 0.00000 -0.09225 0.00000 0.00000 0.00000
|
|
12 7PY 0.04758 0.00000 -0.09225 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.31362 -0.91490
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00062 0.00137
|
|
15 8D+1 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
16 8D-1 0.02037 0.00000 -0.00016 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 0.02180 -0.05078
|
|
20 9D+1 0.00000 -0.01778 0.00000 0.00000 0.00000
|
|
21 9D-1 0.04219 0.00000 -0.01778 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 S 1S 0.00000 0.00000 0.00000 -0.00830 -0.01725
|
|
25 2S 0.00000 0.00000 0.00000 0.05582 0.06190
|
|
26 3S 0.00000 0.00000 0.00000 -0.02036 -0.12469
|
|
27 4S 0.00000 0.00000 0.00000 -0.48472 -0.17269
|
|
28 5S 0.00000 0.00000 0.00000 -1.26424 3.03854
|
|
29 6PX 0.00000 -0.22503 0.00000 0.00000 0.00000
|
|
30 6PY -0.14167 0.00000 -0.22503 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.03374 0.03823
|
|
32 7PX 0.00000 0.55532 0.00000 0.00000 0.00000
|
|
33 7PY 0.32089 0.00000 0.55532 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.08749 -0.07893
|
|
35 8PX 0.00000 0.49910 0.00000 0.00000 0.00000
|
|
36 8PY 0.18606 0.00000 0.49910 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.35500 -0.82418
|
|
38 9PX 0.00000 0.05288 0.00000 0.00000 0.00000
|
|
39 9PY -0.00745 0.00000 0.05288 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 1.53537 -0.22845
|
|
41 10D 0 0.00000 0.00000 0.00000 0.07454 0.01706
|
|
42 10D+1 0.00000 0.06994 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.06398 0.00000 0.06994 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.05303 0.14270
|
|
47 11D+1 0.00000 0.03358 0.00000 0.00000 0.00000
|
|
48 11D-1 0.01118 0.00000 0.03358 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.10299 0.10299 0.19956 0.23513 0.24548
|
|
1 1 O 1S 0.00000 0.00000 0.01963 0.05641 0.00000
|
|
2 2S 0.00000 0.00000 -0.06945 -0.10638 0.00000
|
|
3 3S 0.00000 0.00000 -0.00934 -0.38069 0.00000
|
|
4 4S 0.00000 0.00000 2.47227 1.46958 0.00000
|
|
5 5PX 0.00000 -0.00462 0.00000 0.00000 0.00000
|
|
6 5PY -0.00462 0.00000 0.00000 0.00000 -0.16495
|
|
7 5PZ 0.00000 0.00000 -0.22462 -0.16611 0.00000
|
|
8 6PX 0.00000 0.03673 0.00000 0.00000 0.00000
|
|
9 6PY 0.03673 0.00000 0.00000 0.00000 -0.32132
|
|
10 6PZ 0.00000 0.00000 -0.00731 -0.02663 0.00000
|
|
11 7PX 0.00000 -0.35412 0.00000 0.00000 0.00000
|
|
12 7PY -0.35412 0.00000 0.00000 0.00000 1.81652
|
|
13 7PZ 0.00000 0.00000 1.67483 -1.02453 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.01882 0.01099 0.00000
|
|
15 8D+1 0.00000 -0.00402 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.00402 0.00000 0.00000 0.00000 -0.02020
|
|
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 0.10864 -0.02482 0.00000
|
|
20 9D+1 0.00000 -0.00262 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.00262 0.00000 0.00000 0.00000 0.05568
|
|
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 S 1S 0.00000 0.00000 0.00421 0.01937 0.00000
|
|
25 2S 0.00000 0.00000 0.05907 -0.09141 0.00000
|
|
26 3S 0.00000 0.00000 0.14545 0.11111 0.00000
|
|
27 4S 0.00000 0.00000 -1.28468 0.84299 0.00000
|
|
28 5S 0.00000 0.00000 -1.54790 -1.17988 0.00000
|
|
29 6PX 0.00000 0.06274 0.00000 0.00000 0.00000
|
|
30 6PY 0.06274 0.00000 0.00000 0.00000 0.00360
|
|
31 6PZ 0.00000 0.00000 0.06764 0.09563 0.00000
|
|
32 7PX 0.00000 -0.13328 0.00000 0.00000 0.00000
|
|
33 7PY -0.13328 0.00000 0.00000 0.00000 0.01111
|
|
34 7PZ 0.00000 0.00000 -0.12676 -0.22896 0.00000
|
|
35 8PX 0.00000 -0.42955 0.00000 0.00000 0.00000
|
|
36 8PY -0.42955 0.00000 0.00000 0.00000 -0.28420
|
|
37 8PZ 0.00000 0.00000 0.24569 -0.41877 0.00000
|
|
38 9PX 0.00000 1.41252 0.00000 0.00000 0.00000
|
|
39 9PY 1.41252 0.00000 0.00000 0.00000 -0.89573
|
|
40 9PZ 0.00000 0.00000 0.57718 1.35230 0.00000
|
|
41 10D 0 0.00000 0.00000 -0.18497 -0.09372 0.00000
|
|
42 10D+1 0.00000 0.02092 0.00000 0.00000 0.00000
|
|
43 10D-1 0.02092 0.00000 0.00000 0.00000 -0.00890
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.38375 -0.40671 0.00000
|
|
47 11D+1 0.00000 -0.04220 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.04220 0.00000 0.00000 0.00000 0.17653
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.24548 0.31852 0.31852 0.40314 0.44364
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.04094 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.08992 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.40622 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 6.64425 0.00000
|
|
5 5PX -0.16495 0.00000 0.00000 0.00000 0.17445
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.17148 0.00000
|
|
8 6PX -0.32132 0.00000 0.00000 0.00000 0.51002
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.89980 0.00000
|
|
11 7PX 1.81652 0.00000 0.00000 0.00000 0.67465
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 1.84195 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.01784 0.00000
|
|
15 8D+1 -0.02020 0.00000 0.00000 0.00000 -0.02543
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.01204 0.00000 0.00000
|
|
18 8D-2 0.00000 0.01204 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.15406 0.00000
|
|
20 9D+1 0.05568 0.00000 0.00000 0.00000 0.07271
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00958 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00958 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 -0.01505 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.13146 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00380 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -2.27157 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -3.92034 0.00000
|
|
29 6PX 0.00360 0.00000 0.00000 0.00000 0.04989
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.05162 0.00000
|
|
32 7PX 0.01111 0.00000 0.00000 0.00000 -0.16044
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.16673 0.00000
|
|
35 8PX -0.28420 0.00000 0.00000 0.00000 -0.20863
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 1.97115 0.00000
|
|
38 9PX -0.89573 0.00000 0.00000 0.00000 -0.48632
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 1.06166 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 -0.02099 0.00000
|
|
42 10D+1 -0.00890 0.00000 0.00000 0.00000 0.15694
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.13267 0.00000 0.00000
|
|
45 10D-2 0.00000 0.13267 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.15291 0.00000
|
|
47 11D+1 0.17653 0.00000 0.00000 0.00000 1.27040
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.91315 0.00000 0.00000
|
|
50 11D-2 0.00000 0.91315 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.44364 0.61097 0.74111 0.74111 0.77651
|
|
1 1 O 1S 0.00000 -0.07515 0.00000 0.00000 -0.00323
|
|
2 2S 0.00000 0.01537 0.00000 0.00000 -0.17303
|
|
3 3S 0.00000 1.94957 0.00000 0.00000 0.84461
|
|
4 4S 0.00000 2.68172 0.00000 0.00000 2.31381
|
|
5 5PX 0.00000 0.00000 -0.02986 0.00000 0.00000
|
|
6 5PY 0.17445 0.00000 0.00000 -0.02986 0.00000
|
|
7 5PZ 0.00000 0.23892 0.00000 0.00000 -0.16165
|
|
8 6PX 0.00000 0.00000 -0.31172 0.00000 0.00000
|
|
9 6PY 0.51002 0.00000 0.00000 -0.31172 0.00000
|
|
10 6PZ 0.00000 0.92819 0.00000 0.00000 0.52778
|
|
11 7PX 0.00000 0.00000 -0.35218 0.00000 0.00000
|
|
12 7PY 0.67465 0.00000 0.00000 -0.35218 0.00000
|
|
13 7PZ 0.00000 -0.02374 0.00000 0.00000 0.93943
|
|
14 8D 0 0.00000 0.01121 0.00000 0.00000 0.01918
|
|
15 8D+1 0.00000 0.00000 0.01072 0.00000 0.00000
|
|
16 8D-1 -0.02543 0.00000 0.00000 0.01072 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 -0.07109 0.00000 0.00000 0.40753
|
|
20 9D+1 0.00000 0.00000 -0.26861 0.00000 0.00000
|
|
21 9D-1 0.07271 0.00000 0.00000 -0.26861 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 S 1S 0.00000 -0.03360 0.00000 0.00000 -0.02099
|
|
25 2S 0.00000 0.11371 0.00000 0.00000 -0.01909
|
|
26 3S 0.00000 -0.28798 0.00000 0.00000 -0.33803
|
|
27 4S 0.00000 -0.85386 0.00000 0.00000 -0.89877
|
|
28 5S 0.00000 -2.17069 0.00000 0.00000 -1.67955
|
|
29 6PX 0.00000 0.00000 0.28649 0.00000 0.00000
|
|
30 6PY 0.04989 0.00000 0.00000 0.28649 0.00000
|
|
31 6PZ 0.00000 -0.07735 0.00000 0.00000 0.27813
|
|
32 7PX 0.00000 0.00000 -1.22680 0.00000 0.00000
|
|
33 7PY -0.16044 0.00000 0.00000 -1.22680 0.00000
|
|
34 7PZ 0.00000 0.13490 0.00000 0.00000 -1.02393
|
|
35 8PX 0.00000 0.00000 1.83883 0.00000 0.00000
|
|
36 8PY -0.20863 0.00000 0.00000 1.83883 0.00000
|
|
37 8PZ 0.00000 2.30354 0.00000 0.00000 2.48734
|
|
38 9PX 0.00000 0.00000 -0.41726 0.00000 0.00000
|
|
39 9PY -0.48632 0.00000 0.00000 -0.41726 0.00000
|
|
40 9PZ 0.00000 0.68823 0.00000 0.00000 -0.20122
|
|
41 10D 0 0.00000 0.09138 0.00000 0.00000 -0.33187
|
|
42 10D+1 0.00000 0.00000 -0.03429 0.00000 0.00000
|
|
43 10D-1 0.15694 0.00000 0.00000 -0.03429 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -1.94239 0.00000 0.00000 -0.15587
|
|
47 11D+1 0.00000 0.00000 -0.40210 0.00000 0.00000
|
|
48 11D-1 1.27040 0.00000 0.00000 -0.40210 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.94403 1.00882 1.00882 1.01039 1.01039
|
|
1 1 O 1S 0.01871 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04894 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.92745 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -3.65646 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02554
|
|
6 5PY 0.00000 0.00000 0.00000 -0.02554 0.00000
|
|
7 5PZ -0.09512 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.14386
|
|
9 6PY 0.00000 0.00000 0.00000 0.14386 0.00000
|
|
10 6PZ -0.60647 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.80334
|
|
12 7PY 0.00000 0.00000 0.00000 0.80334 0.00000
|
|
13 7PZ -1.46537 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.00478 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00527
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00527 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.02286 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.02286 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.68554 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.69826
|
|
21 9D-1 0.00000 0.00000 0.00000 0.69826 0.00000
|
|
22 9D+2 0.00000 0.00000 1.01185 0.00000 0.00000
|
|
23 9D-2 0.00000 1.01185 0.00000 0.00000 0.00000
|
|
24 2 S 1S -0.08999 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.36051 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -1.79934 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 4.66350 0.00000 0.00000 0.00000 0.00000
|
|
28 5S 1.33757 0.00000 0.00000 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.05449
|
|
30 6PY 0.00000 0.00000 0.00000 0.05449 0.00000
|
|
31 6PZ 0.02282 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.24398
|
|
33 7PY 0.00000 0.00000 0.00000 -0.24398 0.00000
|
|
34 7PZ -0.22915 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.32148
|
|
36 8PY 0.00000 0.00000 0.00000 -0.32148 0.00000
|
|
37 8PZ -1.75341 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.42782
|
|
39 9PY 0.00000 0.00000 0.00000 -0.42782 0.00000
|
|
40 9PZ -0.44838 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 -0.20361 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.85049
|
|
43 10D-1 0.00000 0.00000 0.00000 -0.85049 0.00000
|
|
44 10D+2 0.00000 0.00000 0.40335 0.00000 0.00000
|
|
45 10D-2 0.00000 0.40335 0.00000 0.00000 0.00000
|
|
46 11D 0 0.80946 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 1.16719
|
|
48 11D-1 0.00000 0.00000 0.00000 1.16719 0.00000
|
|
49 11D+2 0.00000 0.00000 -0.62088 0.00000 0.00000
|
|
50 11D-2 0.00000 -0.62088 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.04654 1.04654 1.26972 1.29416 1.29416
|
|
1 1 O 1S 0.00000 0.00000 0.08203 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.13436 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.67694 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.78784 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.59581
|
|
6 5PY 0.00000 0.00000 0.00000 0.59581 0.00000
|
|
7 5PZ 0.00000 0.00000 0.02263 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.63791
|
|
9 6PY 0.00000 0.00000 0.00000 -0.63791 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.93715 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.40824
|
|
12 7PY 0.00000 0.00000 0.00000 0.40824 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.02931 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.01948 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02867
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.02867 0.00000
|
|
17 8D+2 0.00000 0.01323 0.00000 0.00000 0.00000
|
|
18 8D-2 0.01323 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.05577 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.88175
|
|
21 9D-1 0.00000 0.00000 0.00000 0.88175 0.00000
|
|
22 9D+2 0.00000 -0.36355 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.36355 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 -0.06830 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.45217 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -1.64123 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 4.87432 0.00000 0.00000
|
|
28 5S 0.00000 0.00000 1.54804 0.00000 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.05211
|
|
30 6PY 0.00000 0.00000 0.00000 0.05211 0.00000
|
|
31 6PZ 0.00000 0.00000 0.04157 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.25732
|
|
33 7PY 0.00000 0.00000 0.00000 -0.25732 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.17034 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.12381
|
|
36 8PY 0.00000 0.00000 0.00000 -0.12381 0.00000
|
|
37 8PZ 0.00000 0.00000 -2.85927 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.11449
|
|
39 9PY 0.00000 0.00000 0.00000 -0.11449 0.00000
|
|
40 9PZ 0.00000 0.00000 -0.29984 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 1.18345 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.81341
|
|
43 10D-1 0.00000 0.00000 0.00000 0.81341 0.00000
|
|
44 10D+2 0.00000 1.15006 0.00000 0.00000 0.00000
|
|
45 10D-2 1.15006 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.39819 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.32425
|
|
48 11D-1 0.00000 0.00000 0.00000 -0.32425 0.00000
|
|
49 11D+2 0.00000 -0.64165 0.00000 0.00000 0.00000
|
|
50 11D-2 -0.64165 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.51346 1.55352 1.55352 1.73211 2.84130
|
|
1 1 O 1S 0.02386 0.00000 0.00000 -0.05167 -0.08524
|
|
2 2S -0.07604 0.00000 0.00000 0.78850 -2.22553
|
|
3 3S 0.58916 0.00000 0.00000 -1.06207 5.38209
|
|
4 4S 1.81897 0.00000 0.00000 3.06802 3.37194
|
|
5 5PX 0.00000 0.00000 -0.80794 0.00000 0.00000
|
|
6 5PY 0.00000 -0.80794 0.00000 0.00000 0.00000
|
|
7 5PZ -0.75263 0.00000 0.00000 -0.64030 -0.46761
|
|
8 6PX 0.00000 0.00000 1.58042 0.00000 0.00000
|
|
9 6PY 0.00000 1.58042 0.00000 0.00000 0.00000
|
|
10 6PZ 0.53332 0.00000 0.00000 2.01703 3.61754
|
|
11 7PX 0.00000 0.00000 -0.20101 0.00000 0.00000
|
|
12 7PY 0.00000 -0.20101 0.00000 0.00000 0.00000
|
|
13 7PZ -0.03729 0.00000 0.00000 0.60053 0.94775
|
|
14 8D 0 0.05332 0.00000 0.00000 -0.05575 -0.21870
|
|
15 8D+1 0.00000 0.00000 -0.02326 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.02326 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 -0.93833 0.00000 0.00000 1.27118 1.45660
|
|
20 9D+1 0.00000 0.00000 0.96249 0.00000 0.00000
|
|
21 9D-1 0.00000 0.96249 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 S 1S 0.05226 0.00000 0.00000 -0.04537 -0.01375
|
|
25 2S 0.25894 0.00000 0.00000 -0.24172 0.08548
|
|
26 3S 1.13714 0.00000 0.00000 -1.04706 -0.14398
|
|
27 4S -1.32913 0.00000 0.00000 -1.01274 -4.91837
|
|
28 5S -1.17507 0.00000 0.00000 -1.39897 -1.56755
|
|
29 6PX 0.00000 0.00000 0.06080 0.00000 0.00000
|
|
30 6PY 0.00000 0.06080 0.00000 0.00000 0.00000
|
|
31 6PZ 0.15470 0.00000 0.00000 -0.12310 -0.17879
|
|
32 7PX 0.00000 0.00000 -0.29061 0.00000 0.00000
|
|
33 7PY 0.00000 -0.29061 0.00000 0.00000 0.00000
|
|
34 7PZ -0.91461 0.00000 0.00000 1.13682 1.60461
|
|
35 8PX 0.00000 0.00000 -0.66776 0.00000 0.00000
|
|
36 8PY 0.00000 -0.66776 0.00000 0.00000 0.00000
|
|
37 8PZ 1.58538 0.00000 0.00000 0.25987 3.20856
|
|
38 9PX 0.00000 0.00000 0.17513 0.00000 0.00000
|
|
39 9PY 0.00000 0.17513 0.00000 0.00000 0.00000
|
|
40 9PZ 0.45485 0.00000 0.00000 0.51664 0.22660
|
|
41 10D 0 0.87372 0.00000 0.00000 -0.31586 -0.84001
|
|
42 10D+1 0.00000 0.00000 0.69258 0.00000 0.00000
|
|
43 10D-1 0.00000 0.69258 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -1.13369 0.00000 0.00000 0.27659 -0.95396
|
|
47 11D+1 0.00000 0.00000 0.34674 0.00000 0.00000
|
|
48 11D-1 0.00000 0.34674 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 3.54173 3.54173 3.63892 3.63892 3.69014
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02637
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.43749
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.28920
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.03943
|
|
5 5PX 0.00000 0.00000 0.04908 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.04908 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00703
|
|
8 6PX 0.00000 0.00000 -0.27806 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.27806 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.67368
|
|
11 7PX 0.00000 0.00000 -0.29549 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.29549 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.15339
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.20966
|
|
15 8D+1 0.00000 0.00000 1.21592 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 1.21592 0.00000
|
|
17 8D+2 1.17516 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 1.17516 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.46073
|
|
20 9D+1 0.00000 0.00000 -0.88272 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.88272 0.00000
|
|
22 9D+2 -0.62647 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.62647 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00942
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.13309
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.05394
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -0.68661
|
|
28 5S 0.00000 0.00000 0.00000 0.00000 -0.02007
|
|
29 6PX 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
30 6PY 0.00000 0.00000 0.00000 0.00161 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 -0.10613
|
|
32 7PX 0.00000 0.00000 0.06859 0.00000 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.06859 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.40519
|
|
35 8PX 0.00000 0.00000 0.40347 0.00000 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.40347 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.56964
|
|
38 9PX 0.00000 0.00000 0.08311 0.00000 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.08311 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00094
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 -0.45387
|
|
42 10D+1 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 -0.00256 0.00000
|
|
44 10D+2 -0.01423 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 -0.01423 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 -0.16646
|
|
47 11D+1 0.00000 0.00000 -0.35003 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 -0.35003 0.00000
|
|
49 11D+2 0.12626 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.12626 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04581
|
|
2 2S -0.09253 0.23158
|
|
3 3S -0.14129 0.28314 0.34876
|
|
4 4S -0.02314 0.04348 0.05417 0.00940
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40046
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02007 -0.04938 -0.07926 -0.02515 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.30727
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00201 -0.01906 -0.03451 -0.01379 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05922
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00127 0.00094 0.00104 -0.00004 0.00000
|
|
14 8D 0 -0.00106 0.00191 0.00124 -0.00038 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01034
|
|
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 -0.00212 0.00178 0.00161 -0.00010 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02808
|
|
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 S 1S -0.00018 -0.00072 -0.00317 -0.00086 0.00000
|
|
25 2S 0.00022 0.00315 0.01173 0.00416 0.00000
|
|
26 3S 0.00092 -0.00946 -0.02700 0.00192 0.00000
|
|
27 4S 0.02964 -0.05428 -0.07457 -0.00070 0.00000
|
|
28 5S 0.00910 -0.01512 -0.01709 -0.00124 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.01445
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.01008 0.01913 0.01911 -0.00378 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.04990
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.01516 -0.02878 -0.02455 0.00971 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.09651
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -0.01313 0.02009 0.02617 0.00942 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.02394
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -0.00250 0.00484 0.00561 0.00064 0.00000
|
|
41 10D 0 -0.00693 0.01414 0.01431 -0.00048 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05899
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00632 -0.00930 -0.00993 -0.00084 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00717
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.40046
|
|
7 5PZ 0.00000 0.27268
|
|
8 6PX 0.00000 0.00000 0.23653
|
|
9 6PY 0.30727 0.00000 0.00000 0.23653
|
|
10 6PZ 0.00000 0.16794 0.00000 0.00000 0.10449
|
|
11 7PX 0.00000 0.00000 0.04668 0.00000 0.00000
|
|
12 7PY 0.05922 0.00000 0.00000 0.04668 0.00000
|
|
13 7PZ 0.00000 0.00274 0.00000 0.00000 0.00184
|
|
14 8D 0 0.00000 0.01315 0.00000 0.00000 0.00820
|
|
15 8D+1 0.00000 0.00000 0.00760 0.00000 0.00000
|
|
16 8D-1 0.01034 0.00000 0.00000 0.00760 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 0.00729 0.00000 0.00000 0.00460
|
|
20 9D+1 0.00000 0.00000 0.02124 0.00000 0.00000
|
|
21 9D-1 0.02808 0.00000 0.00000 0.02124 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 S 1S 0.00000 0.00937 0.00000 0.00000 0.00454
|
|
25 2S 0.00000 -0.02938 0.00000 0.00000 -0.01381
|
|
26 3S 0.00000 0.06685 0.00000 0.00000 0.03036
|
|
27 4S 0.00000 -0.02664 0.00000 0.00000 -0.03023
|
|
28 5S 0.00000 -0.02076 0.00000 0.00000 -0.01401
|
|
29 6PX 0.00000 0.00000 0.01830 0.00000 0.00000
|
|
30 6PY 0.01445 0.00000 0.00000 0.01830 0.00000
|
|
31 6PZ 0.00000 0.08732 0.00000 0.00000 0.05829
|
|
32 7PX 0.00000 0.00000 -0.05589 0.00000 0.00000
|
|
33 7PY -0.04990 0.00000 0.00000 -0.05589 0.00000
|
|
34 7PZ 0.00000 -0.19877 0.00000 0.00000 -0.12978
|
|
35 8PX 0.00000 0.00000 -0.08816 0.00000 0.00000
|
|
36 8PY -0.09651 0.00000 0.00000 -0.08816 0.00000
|
|
37 8PZ 0.00000 -0.06434 0.00000 0.00000 -0.04206
|
|
38 9PX 0.00000 0.00000 -0.01941 0.00000 0.00000
|
|
39 9PY -0.02394 0.00000 0.00000 -0.01941 0.00000
|
|
40 9PZ 0.00000 0.00350 0.00000 0.00000 0.00243
|
|
41 10D 0 0.00000 0.04443 0.00000 0.00000 0.02890
|
|
42 10D+1 0.00000 0.00000 -0.04574 0.00000 0.00000
|
|
43 10D-1 -0.05899 0.00000 0.00000 -0.04574 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.01588 0.00000 0.00000 -0.01019
|
|
47 11D+1 0.00000 0.00000 -0.00643 0.00000 0.00000
|
|
48 11D-1 -0.00717 0.00000 0.00000 -0.00643 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.01077
|
|
12 7PY 0.00000 0.01077
|
|
13 7PZ 0.00000 0.00000 0.00006
|
|
14 8D 0 0.00000 0.00000 0.00014 0.00075
|
|
15 8D+1 0.00098 0.00000 0.00000 0.00000 0.00041
|
|
16 8D-1 0.00000 0.00098 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 0.00008 0.00043 0.00000
|
|
20 9D+1 0.00365 0.00000 0.00000 0.00000 0.00086
|
|
21 9D-1 0.00000 0.00365 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 S 1S 0.00000 0.00000 -0.00079 0.00091 0.00000
|
|
25 2S 0.00000 0.00000 0.00346 -0.00316 0.00000
|
|
26 3S 0.00000 0.00000 -0.00122 0.00628 0.00000
|
|
27 4S 0.00000 0.00000 -0.00269 0.00055 0.00000
|
|
28 5S 0.00000 0.00000 -0.00038 -0.00130 0.00000
|
|
29 6PX 0.01414 0.00000 0.00000 0.00000 -0.00272
|
|
30 6PY 0.00000 0.01414 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00125 0.00390 0.00000
|
|
32 7PX -0.03596 0.00000 0.00000 0.00000 0.00645
|
|
33 7PY 0.00000 -0.03596 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.00317 -0.00972 0.00000
|
|
35 8PX -0.03719 0.00000 0.00000 0.00000 0.00371
|
|
36 8PY 0.00000 -0.03719 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00111 -0.00214 0.00000
|
|
38 9PX -0.00523 0.00000 0.00000 0.00000 -0.00016
|
|
39 9PY 0.00000 -0.00523 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00007 0.00027 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00067 0.00246 0.00000
|
|
42 10D+1 -0.00950 0.00000 0.00000 0.00000 -0.00131
|
|
43 10D-1 0.00000 -0.00950 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.00020 -0.00106 0.00000
|
|
47 11D+1 -0.00257 0.00000 0.00000 0.00000 0.00022
|
|
48 11D-1 0.00000 -0.00257 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00041
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00025
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00210
|
|
21 9D-1 0.00086 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 S 1S 0.00000 0.00000 0.00000 0.00091 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00355 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00311 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00206
|
|
30 6PY -0.00272 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00308 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00367
|
|
33 7PY 0.00645 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.00570 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00102
|
|
36 8PY 0.00371 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00124 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00125
|
|
39 9PY -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00394
|
|
43 10D-1 -0.00131 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
48 11D-1 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00210
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 1.08446
|
|
25 2S 0.00000 0.00000 0.00000 -0.31218 1.15639
|
|
26 3S 0.00000 0.00000 0.00000 0.03298 -0.11321
|
|
27 4S 0.00000 0.00000 0.00000 0.04261 -0.15863
|
|
28 5S 0.00000 0.00000 0.00000 0.00015 -0.00110
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00206 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00321 0.01288
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.00367 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00848 -0.03486
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY -0.00102 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00752 -0.02751
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.00125 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00035
|
|
41 10D 0 0.00000 0.00000 0.00000 -0.00012 0.00154
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.00394 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00101 0.00295
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.28499
|
|
27 4S 0.25645 0.28033
|
|
28 5S 0.00057 0.01291 0.00332
|
|
29 6PX 0.00000 0.00000 0.00000 1.06391
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.06391
|
|
31 6PZ -0.02075 -0.05792 -0.01015 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.16021 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.16021
|
|
34 7PZ 0.04965 0.13497 0.02284 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.13907 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.13907
|
|
37 8PZ 0.05514 0.07386 0.00573 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.01080 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.01080
|
|
40 9PZ 0.00095 -0.00181 -0.00073 0.00000 0.00000
|
|
41 10D 0 0.00141 -0.01995 -0.00549 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 -0.00708 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00708
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00968 -0.00067 0.00213 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 -0.00885 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00885
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 1.03327
|
|
32 7PX 0.00000 0.41146
|
|
33 7PY 0.00000 0.00000 0.41146
|
|
34 7PZ -0.07872 0.00000 0.00000 0.20077
|
|
35 8PX 0.00000 0.33686 0.00000 0.00000 0.28372
|
|
36 8PY 0.00000 0.00000 0.33686 0.00000 0.00000
|
|
37 8PZ -0.03145 0.00000 0.00000 0.07066 0.00000
|
|
38 9PX 0.00000 0.02697 0.00000 0.00000 0.02500
|
|
39 9PY 0.00000 0.00000 0.02697 0.00000 0.00000
|
|
40 9PZ 0.00194 0.00000 0.00000 -0.00415 0.00000
|
|
41 10D 0 0.01853 0.00000 0.00000 -0.04249 0.00000
|
|
42 10D+1 0.00000 0.01830 0.00000 0.00000 0.02300
|
|
43 10D-1 0.00000 0.00000 0.01830 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00570 0.00000 0.00000 0.01307 0.00000
|
|
47 11D+1 0.00000 0.02224 0.00000 0.00000 0.01884
|
|
48 11D-1 0.00000 0.00000 0.02224 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.28372
|
|
37 8PZ 0.00000 0.03423
|
|
38 9PX 0.00000 0.00000 0.00285
|
|
39 9PY 0.02500 0.00000 0.00000 0.00285
|
|
40 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00018
|
|
41 10D 0 0.00000 -0.01222 0.00000 0.00000 0.00112
|
|
42 10D+1 0.00000 0.00000 0.00418 0.00000 0.00000
|
|
43 10D-1 0.02300 0.00000 0.00000 0.00418 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00179 0.00000 0.00000 -0.00051
|
|
47 11D+1 0.00000 0.00000 0.00169 0.00000 0.00000
|
|
48 11D-1 0.01884 0.00000 0.00000 0.00169 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00981
|
|
42 10D+1 0.00000 0.00899
|
|
43 10D-1 0.00000 0.00000 0.00899
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00360 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00163 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00172
|
|
47 11D+1 0.00000 0.00125
|
|
48 11D-1 0.00000 0.00000 0.00125
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04581
|
|
2 2S -0.09253 0.23158
|
|
3 3S -0.14129 0.28314 0.34876
|
|
4 4S -0.02314 0.04348 0.05417 0.00940
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.25486
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02007 -0.04938 -0.07926 -0.02515 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18714
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00201 -0.01906 -0.03451 -0.01379 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02402
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00127 0.00094 0.00104 -0.00004 0.00000
|
|
14 8D 0 -0.00106 0.00191 0.00124 -0.00038 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01028
|
|
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 -0.00212 0.00178 0.00161 -0.00010 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02130
|
|
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 S 1S -0.00018 -0.00072 -0.00317 -0.00086 0.00000
|
|
25 2S 0.00022 0.00315 0.01173 0.00416 0.00000
|
|
26 3S 0.00092 -0.00946 -0.02700 0.00192 0.00000
|
|
27 4S 0.02964 -0.05428 -0.07457 -0.00070 0.00000
|
|
28 5S 0.00910 -0.01512 -0.01709 -0.00124 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.07141
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ -0.01008 0.01913 0.01911 -0.00378 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.16200
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.01516 -0.02878 -0.02455 0.00971 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.09393
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ -0.01313 0.02009 0.02617 0.00942 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00376
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ -0.00250 0.00484 0.00561 0.00064 0.00000
|
|
41 10D 0 -0.00693 0.01414 0.01431 -0.00048 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03230
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00632 -0.00930 -0.00993 -0.00084 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00565
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.25486
|
|
7 5PZ 0.00000 0.27268
|
|
8 6PX 0.00000 0.00000 0.13741
|
|
9 6PY 0.18714 0.00000 0.00000 0.13741
|
|
10 6PZ 0.00000 0.16794 0.00000 0.00000 0.10449
|
|
11 7PX 0.00000 0.00000 0.01764 0.00000 0.00000
|
|
12 7PY 0.02402 0.00000 0.00000 0.01764 0.00000
|
|
13 7PZ 0.00000 0.00274 0.00000 0.00000 0.00184
|
|
14 8D 0 0.00000 0.01315 0.00000 0.00000 0.00820
|
|
15 8D+1 0.00000 0.00000 0.00755 0.00000 0.00000
|
|
16 8D-1 0.01028 0.00000 0.00000 0.00755 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 0.00729 0.00000 0.00000 0.00460
|
|
20 9D+1 0.00000 0.00000 0.01564 0.00000 0.00000
|
|
21 9D-1 0.02130 0.00000 0.00000 0.01564 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 S 1S 0.00000 0.00937 0.00000 0.00000 0.00454
|
|
25 2S 0.00000 -0.02938 0.00000 0.00000 -0.01381
|
|
26 3S 0.00000 0.06685 0.00000 0.00000 0.03036
|
|
27 4S 0.00000 -0.02664 0.00000 0.00000 -0.03023
|
|
28 5S 0.00000 -0.02076 0.00000 0.00000 -0.01401
|
|
29 6PX 0.00000 0.00000 -0.05255 0.00000 0.00000
|
|
30 6PY -0.07141 0.00000 0.00000 -0.05255 0.00000
|
|
31 6PZ 0.00000 0.08732 0.00000 0.00000 0.05829
|
|
32 7PX 0.00000 0.00000 0.11895 0.00000 0.00000
|
|
33 7PY 0.16200 0.00000 0.00000 0.11895 0.00000
|
|
34 7PZ 0.00000 -0.19877 0.00000 0.00000 -0.12978
|
|
35 8PX 0.00000 0.00000 0.06897 0.00000 0.00000
|
|
36 8PY 0.09393 0.00000 0.00000 0.06897 0.00000
|
|
37 8PZ 0.00000 -0.06434 0.00000 0.00000 -0.04206
|
|
38 9PX 0.00000 0.00000 -0.00276 0.00000 0.00000
|
|
39 9PY -0.00376 0.00000 0.00000 -0.00276 0.00000
|
|
40 9PZ 0.00000 0.00350 0.00000 0.00000 0.00243
|
|
41 10D 0 0.00000 0.04443 0.00000 0.00000 0.02890
|
|
42 10D+1 0.00000 0.00000 -0.02372 0.00000 0.00000
|
|
43 10D-1 -0.03230 0.00000 0.00000 -0.02372 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.01588 0.00000 0.00000 -0.01019
|
|
47 11D+1 0.00000 0.00000 0.00415 0.00000 0.00000
|
|
48 11D-1 0.00565 0.00000 0.00000 0.00415 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00226
|
|
12 7PY 0.00000 0.00226
|
|
13 7PZ 0.00000 0.00000 0.00006
|
|
14 8D 0 0.00000 0.00000 0.00014 0.00075
|
|
15 8D+1 0.00097 0.00000 0.00000 0.00000 0.00041
|
|
16 8D-1 0.00000 0.00097 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 0.00008 0.00043 0.00000
|
|
20 9D+1 0.00201 0.00000 0.00000 0.00000 0.00086
|
|
21 9D-1 0.00000 0.00201 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 S 1S 0.00000 0.00000 -0.00079 0.00091 0.00000
|
|
25 2S 0.00000 0.00000 0.00346 -0.00316 0.00000
|
|
26 3S 0.00000 0.00000 -0.00122 0.00628 0.00000
|
|
27 4S 0.00000 0.00000 -0.00269 0.00055 0.00000
|
|
28 5S 0.00000 0.00000 -0.00038 -0.00130 0.00000
|
|
29 6PX -0.00662 0.00000 0.00000 0.00000 -0.00275
|
|
30 6PY 0.00000 -0.00662 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00125 0.00390 0.00000
|
|
32 7PX 0.01527 0.00000 0.00000 0.00000 0.00654
|
|
33 7PY 0.00000 0.01527 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.00317 -0.00972 0.00000
|
|
35 8PX 0.00885 0.00000 0.00000 0.00000 0.00379
|
|
36 8PY 0.00000 0.00885 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00111 -0.00214 0.00000
|
|
38 9PX -0.00035 0.00000 0.00000 0.00000 -0.00015
|
|
39 9PY 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00007 0.00027 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00067 0.00246 0.00000
|
|
42 10D+1 -0.00304 0.00000 0.00000 0.00000 -0.00130
|
|
43 10D-1 0.00000 -0.00304 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 -0.00020 -0.00106 0.00000
|
|
47 11D+1 0.00053 0.00000 0.00000 0.00000 0.00023
|
|
48 11D-1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00041
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00025
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00178
|
|
21 9D-1 0.00086 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 S 1S 0.00000 0.00000 0.00000 0.00091 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00355 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00311 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00606
|
|
30 6PY -0.00275 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00308 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.01354
|
|
33 7PY 0.00654 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 -0.00570 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00785
|
|
36 8PY 0.00379 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00124 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
39 9PY -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00270
|
|
43 10D-1 -0.00130 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
48 11D-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00178
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 1.08446
|
|
25 2S 0.00000 0.00000 0.00000 -0.31218 1.15639
|
|
26 3S 0.00000 0.00000 0.00000 0.03298 -0.11321
|
|
27 4S 0.00000 0.00000 0.00000 0.04261 -0.15863
|
|
28 5S 0.00000 0.00000 0.00000 0.00015 -0.00110
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00606 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00321 0.01288
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.01354 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00848 -0.03486
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00785 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00752 -0.02751
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00035
|
|
41 10D 0 0.00000 0.00000 0.00000 -0.00012 0.00154
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 -0.00270 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 -0.00101 0.00295
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.28499
|
|
27 4S 0.25645 0.28033
|
|
28 5S 0.00057 0.01291 0.00332
|
|
29 6PX 0.00000 0.00000 0.00000 1.01327
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.01327
|
|
31 6PZ -0.02075 -0.05792 -0.01015 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.03525 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.03525
|
|
34 7PZ 0.04965 0.13497 0.02284 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.02676 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02676
|
|
37 8PZ 0.05514 0.07386 0.00573 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00110 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
40 9PZ 0.00095 -0.00181 -0.00073 0.00000 0.00000
|
|
41 10D 0 0.00141 -0.01995 -0.00549 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00866 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00866
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00968 -0.00067 0.00213 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 -0.00129 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00129
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 1.03327
|
|
32 7PX 0.00000 0.10307
|
|
33 7PY 0.00000 0.00000 0.10307
|
|
34 7PZ -0.07872 0.00000 0.00000 0.20077
|
|
35 8PX 0.00000 0.05970 0.00000 0.00000 0.03462
|
|
36 8PY 0.00000 0.00000 0.05970 0.00000 0.00000
|
|
37 8PZ -0.03145 0.00000 0.00000 0.07066 0.00000
|
|
38 9PX 0.00000 -0.00239 0.00000 0.00000 -0.00139
|
|
39 9PY 0.00000 0.00000 -0.00239 0.00000 0.00000
|
|
40 9PZ 0.00194 0.00000 0.00000 -0.00415 0.00000
|
|
41 10D 0 0.01853 0.00000 0.00000 -0.04249 0.00000
|
|
42 10D+1 0.00000 -0.02054 0.00000 0.00000 -0.01191
|
|
43 10D-1 0.00000 0.00000 -0.02054 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00570 0.00000 0.00000 0.01307 0.00000
|
|
47 11D+1 0.00000 0.00359 0.00000 0.00000 0.00208
|
|
48 11D-1 0.00000 0.00000 0.00359 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.03462
|
|
37 8PZ 0.00000 0.03423
|
|
38 9PX 0.00000 0.00000 0.00006
|
|
39 9PY -0.00139 0.00000 0.00000 0.00006
|
|
40 9PZ 0.00000 -0.00061 0.00000 0.00000 0.00018
|
|
41 10D 0 0.00000 -0.01222 0.00000 0.00000 0.00112
|
|
42 10D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
43 10D-1 -0.01191 0.00000 0.00000 0.00048 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00179 0.00000 0.00000 -0.00051
|
|
47 11D+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
48 11D-1 0.00208 0.00000 0.00000 -0.00008 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.00981
|
|
42 10D+1 0.00000 0.00409
|
|
43 10D-1 0.00000 0.00000 0.00409
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00360 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 -0.00072 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00172
|
|
47 11D+1 0.00000 0.00013
|
|
48 11D-1 0.00000 0.00000 0.00013
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.09162
|
|
2 2S -0.04167 0.46316
|
|
3 3S -0.05194 0.44861 0.69752
|
|
4 4S -0.00324 0.03374 0.07904 0.01879
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.65532
|
|
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 0.24783
|
|
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 0.01088
|
|
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 S 1S 0.00000 0.00000 -0.00004 -0.00002 0.00000
|
|
25 2S 0.00000 0.00002 0.00120 0.00083 0.00000
|
|
26 3S 0.00002 -0.00187 -0.01390 0.00147 0.00000
|
|
27 4S 0.00200 -0.02149 -0.06028 -0.00085 0.00000
|
|
28 5S 0.00061 -0.00596 -0.01418 -0.00187 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 -0.00021 -0.00138 0.00015 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00512
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ -0.00072 0.01028 0.01571 -0.00353 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00193 -0.01530 -0.03158 -0.00901 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00144
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00017 -0.00190 -0.00434 -0.00072 0.00000
|
|
41 10D 0 -0.00074 0.00801 0.00827 -0.00006 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.01201
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00117 -0.00781 -0.01008 -0.00034 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.65532
|
|
7 5PZ 0.00000 0.54536
|
|
8 6PX 0.00000 0.00000 0.37394
|
|
9 6PY 0.24783 0.00000 0.00000 0.37394
|
|
10 6PZ 0.00000 0.16836 0.00000 0.00000 0.20898
|
|
11 7PX 0.00000 0.00000 0.03671 0.00000 0.00000
|
|
12 7PY 0.01088 0.00000 0.00000 0.03671 0.00000
|
|
13 7PZ 0.00000 0.00072 0.00000 0.00000 0.00210
|
|
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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
25 2S 0.00000 -0.00038 0.00000 0.00000 -0.00429
|
|
26 3S 0.00000 0.01610 0.00000 0.00000 0.02833
|
|
27 4S 0.00000 -0.00611 0.00000 0.00000 -0.02763
|
|
28 5S 0.00000 -0.00167 0.00000 0.00000 -0.00567
|
|
29 6PX 0.00000 0.00000 -0.00086 0.00000 0.00000
|
|
30 6PY -0.00007 0.00000 0.00000 -0.00086 0.00000
|
|
31 6PZ 0.00000 -0.00206 0.00000 0.00000 -0.00866
|
|
32 7PX 0.00000 0.00000 0.01371 0.00000 0.00000
|
|
33 7PY 0.00512 0.00000 0.00000 0.01371 0.00000
|
|
34 7PZ 0.00000 0.07958 0.00000 0.00000 0.10255
|
|
35 8PX 0.00000 0.00000 -0.00794 0.00000 0.00000
|
|
36 8PY -0.00026 0.00000 0.00000 -0.00794 0.00000
|
|
37 8PZ 0.00000 0.01315 0.00000 0.00000 0.01704
|
|
38 9PX 0.00000 0.00000 -0.00605 0.00000 0.00000
|
|
39 9PY -0.00144 0.00000 0.00000 -0.00605 0.00000
|
|
40 9PZ 0.00000 0.00014 0.00000 0.00000 0.00059
|
|
41 10D 0 0.00000 0.02298 0.00000 0.00000 0.00854
|
|
42 10D+1 0.00000 0.00000 0.02229 0.00000 0.00000
|
|
43 10D-1 0.01201 0.00000 0.00000 0.02229 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 -0.00053 0.00000 0.00000 0.00297
|
|
47 11D+1 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
48 11D-1 0.00030 0.00000 0.00000 0.00133 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.01304
|
|
12 7PY 0.00000 0.01304
|
|
13 7PZ 0.00000 0.00000 0.00012
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00150
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
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 0.00044 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00089
|
|
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 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.00098 -0.00008 0.00000
|
|
26 3S 0.00000 0.00000 -0.00116 0.00148 0.00000
|
|
27 4S 0.00000 0.00000 -0.00334 0.00006 0.00000
|
|
28 5S 0.00000 0.00000 -0.00037 -0.00002 0.00000
|
|
29 6PX 0.00017 0.00000 0.00000 0.00000 -0.00002
|
|
30 6PY 0.00000 0.00017 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
32 7PX -0.00442 0.00000 0.00000 0.00000 0.00112
|
|
33 7PY 0.00000 -0.00442 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 -0.00005 0.00340 0.00000
|
|
35 8PX -0.01673 0.00000 0.00000 0.00000 0.00053
|
|
36 8PY 0.00000 -0.01673 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
38 9PX -0.00417 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY 0.00000 -0.00417 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 -0.00009 0.00083 0.00000
|
|
42 10D+1 0.00136 0.00000 0.00000 0.00000 0.00054
|
|
43 10D-1 0.00000 0.00136 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00011 0.00005 0.00000
|
|
47 11D+1 0.00079 0.00000 0.00000 0.00000 -0.00004
|
|
48 11D-1 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00083
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00050
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00388
|
|
21 9D-1 0.00089 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 S 1S 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00154 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00252 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
28 5S 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
30 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00645
|
|
33 7PY 0.00112 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00291 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00240
|
|
36 8PY 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00279
|
|
43 10D-1 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
48 11D-1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00388
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 S 1S 0.00000 0.00000 0.00000 2.16892
|
|
25 2S 0.00000 0.00000 0.00000 -0.16967 2.31278
|
|
26 3S 0.00000 0.00000 0.00000 -0.00302 -0.03882
|
|
27 4S 0.00000 0.00000 0.00000 0.00370 -0.09423
|
|
28 5S 0.00000 0.00000 0.00000 0.00001 -0.00030
|
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 6PY -0.00049 0.00000 0.00000 0.00000 0.00000
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 7PY 0.00645 0.00000 0.00000 0.00000 0.00000
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8PY 0.00240 0.00000 0.00000 0.00000 0.00000
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 9PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00279 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.56997
|
|
27 4S 0.43441 0.56066
|
|
28 5S 0.00058 0.02056 0.00664
|
|
29 6PX 0.00000 0.00000 0.00000 2.07718
|
|
30 6PY 0.00000 0.00000 0.00000 0.00000 2.07718
|
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 7PX 0.00000 0.00000 0.00000 -0.06480 0.00000
|
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.06480
|
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8PX 0.00000 0.00000 0.00000 -0.01481 0.00000
|
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.01481
|
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 9PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PZ 2.06655
|
|
32 7PX 0.00000 0.51453
|
|
33 7PY 0.00000 0.00000 0.51453
|
|
34 7PZ -0.05220 0.00000 0.00000 0.40155
|
|
35 8PX 0.00000 0.24778 0.00000 0.00000 0.31834
|
|
36 8PY 0.00000 0.00000 0.24778 0.00000 0.00000
|
|
37 8PZ -0.00562 0.00000 0.00000 0.08830 0.00000
|
|
38 9PX 0.00000 0.00493 0.00000 0.00000 0.01481
|
|
39 9PY 0.00000 0.00000 0.00493 0.00000 0.00000
|
|
40 9PZ 0.00008 0.00000 0.00000 -0.00166 0.00000
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 8PY 0.31834
|
|
37 8PZ 0.00000 0.06846
|
|
38 9PX 0.00000 0.00000 0.00291
|
|
39 9PY 0.01481 0.00000 0.00000 0.00291
|
|
40 9PZ 0.00000 -0.00077 0.00000 0.00000 0.00036
|
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 10D 0 0.01962
|
|
42 10D+1 0.00000 0.01308
|
|
43 10D-1 0.00000 0.00000 0.01308
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.00417 0.00000 0.00000 0.00000 0.00000
|
|
47 11D+1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
48 11D-1 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 11D 0 0.00343
|
|
47 11D+1 0.00000 0.00138
|
|
48 11D-1 0.00000 0.00000 0.00138
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99921 0.99961 0.99961 0.00000
|
|
2 2S 0.86761 0.43380 0.43380 0.00000
|
|
3 3S 1.06264 0.53132 0.53132 0.00000
|
|
4 4S 0.11440 0.05720 0.05720 0.00000
|
|
5 5PX 0.92971 0.55807 0.37163 0.18644
|
|
6 5PY 0.92971 0.55807 0.37163 0.18644
|
|
7 5PZ 0.83565 0.41783 0.41783 0.00000
|
|
8 6PX 0.68097 0.38218 0.29879 0.08339
|
|
9 6PY 0.68097 0.38218 0.29879 0.08339
|
|
10 6PZ 0.49342 0.24671 0.24671 0.00000
|
|
11 7PX 0.03763 0.01396 0.02366 -0.00970
|
|
12 7PY 0.03763 0.01396 0.02366 -0.00970
|
|
13 7PZ -0.00129 -0.00065 -0.00065 0.00000
|
|
14 8D 0 0.00749 0.00375 0.00375 0.00000
|
|
15 8D+1 0.00384 0.00192 0.00193 -0.00001
|
|
16 8D-1 0.00384 0.00192 0.00193 -0.00001
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00415 0.00207 0.00207 0.00000
|
|
20 9D+1 0.01571 0.00501 0.01070 -0.00568
|
|
21 9D-1 0.01571 0.00501 0.01070 -0.00568
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 S 1S 2.00010 1.00005 1.00005 0.00000
|
|
25 2S 2.00651 1.00325 1.00325 0.00000
|
|
26 3S 0.99612 0.49806 0.49806 0.00000
|
|
27 4S 0.80739 0.40370 0.40370 0.00000
|
|
28 5S -0.00170 -0.00085 -0.00085 0.00000
|
|
29 6PX 1.99611 0.99882 0.99729 0.00153
|
|
30 6PY 1.99611 0.99882 0.99729 0.00153
|
|
31 6PZ 1.99591 0.99795 0.99795 0.00000
|
|
32 7PX 0.72442 0.55404 0.17038 0.38366
|
|
33 7PY 0.72442 0.55404 0.17038 0.38366
|
|
34 7PZ 0.64612 0.32306 0.32306 0.00000
|
|
35 8PX 0.54413 0.42912 0.11501 0.31411
|
|
36 8PY 0.54413 0.42912 0.11501 0.31411
|
|
37 8PZ 0.12604 0.06302 0.06302 0.00000
|
|
38 9PX 0.01066 0.01317 -0.00251 0.01568
|
|
39 9PY 0.01066 0.01317 -0.00251 0.01568
|
|
40 9PZ -0.00796 -0.00398 -0.00398 0.00000
|
|
41 10D 0 0.06327 0.03163 0.03163 0.00000
|
|
42 10D+1 0.05260 0.03533 0.01727 0.01805
|
|
43 10D-1 0.05260 0.03533 0.01727 0.01805
|
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 11D 0 -0.01507 -0.00753 -0.00753 0.00000
|
|
47 11D+1 0.00421 0.00837 -0.00415 0.01252
|
|
48 11D-1 0.00421 0.00837 -0.00415 0.01252
|
|
49 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 8.579130 0.139870
|
|
2 S 0.139870 15.141130
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 0.832698 -0.323823
|
|
2 S -0.323823 1.814949
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.719000 0.508874
|
|
2 S 0.719000 1.491126
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.719000 0.508874
|
|
2 S 0.719000 1.491126
|
|
Electronic spatial extent (au): <R**2>= 83.0177
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.2094 Tot= 2.2094
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -17.6173 YY= -17.6173 ZZ= -19.0328
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.4719 YY= 0.4719 ZZ= -0.9437
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9525 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7537 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.7537 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -19.5247 YYYY= -19.5247 ZZZZ= -69.9265 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.5082 XXZZ= -15.7133 YYZZ= -15.7133
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.525241861867D+01 E-N=-1.214306520458D+03 KE= 4.721263864371D+02
|
|
Symmetry A1 KE= 3.893584955648D+02
|
|
Symmetry A2 KE=-2.126964504111D-51
|
|
Symmetry B1 KE= 4.138394543615D+01
|
|
Symmetry B2 KE= 4.138394543615D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -92.087645 121.181076
|
|
2 O -20.640233 29.209203
|
|
3 O -9.082297 18.709038
|
|
4 O -6.770083 17.584157
|
|
5 O -6.770083 17.594542
|
|
6 O -6.759459 17.594542
|
|
7 O -1.435480 2.816684
|
|
8 O -0.953847 2.790906
|
|
9 O -0.649334 2.388182
|
|
10 O -0.649334 1.990294
|
|
11 O -0.630084 1.990294
|
|
12 O -0.415689 2.214273
|
|
13 O -0.415689 2.214273
|
|
14 V 0.070703 0.306955
|
|
15 V 0.092284 0.305430
|
|
16 V 0.102990 0.222996
|
|
17 V 0.102990 0.222996
|
|
18 V 0.199561 0.729299
|
|
19 V 0.235129 1.033417
|
|
20 V 0.245481 0.393225
|
|
21 V 0.245481 0.393225
|
|
22 V 0.318518 0.591957
|
|
23 V 0.318518 0.591957
|
|
24 V 0.403139 0.937490
|
|
25 V 0.443640 0.919330
|
|
26 V 0.443640 0.919330
|
|
27 V 0.610972 1.732836
|
|
28 V 0.741111 2.630964
|
|
29 V 0.741111 2.630964
|
|
30 V 0.776511 2.804307
|
|
31 V 0.944030 2.159975
|
|
32 V 1.008823 1.281013
|
|
33 V 1.008823 1.281013
|
|
34 V 1.010390 1.718408
|
|
35 V 1.010390 1.718408
|
|
36 V 1.046541 1.854467
|
|
37 V 1.046541 1.854467
|
|
38 V 1.269721 2.510797
|
|
39 V 1.294163 2.589927
|
|
40 V 1.294163 2.589927
|
|
41 V 1.513462 4.088107
|
|
42 V 1.553519 3.351842
|
|
43 V 1.553519 3.351842
|
|
44 V 1.732112 3.833418
|
|
45 V 2.841296 5.423416
|
|
46 V 3.541725 4.802253
|
|
47 V 3.541725 4.802253
|
|
48 V 3.638919 4.938745
|
|
49 V 3.638919 4.938745
|
|
50 V 3.690139 5.338446
|
|
Total kinetic energy from orbitals= 4.765549332543D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.561111 0.561111 -1.122223
|
|
2 Atom 1.442502 1.442502 -2.885004
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.1222 81.203 28.975 27.086 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 0.5611 -40.602 -14.488 -13.543 1.0000 0.0000 0.0000
|
|
Bcc 0.5611 -40.602 -14.488 -13.543 0.0000 1.0000 0.0000
|
|
|
|
Baa -2.8850 -118.282 -42.206 -39.455 0.0000 0.0000 1.0000
|
|
2 S(33) Bbb 1.4425 59.141 21.103 19.727 0.0000 1.0000 0.0000
|
|
Bcc 1.4425 59.141 21.103 19.727 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 19:30:11 2019, MaxMem= 13421772800 cpu: 6.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1S1(3)\LOOS\04-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.4968
|
|
1906\\Version=ES64L-G09RevD.01\State=3-SG\HF=-472.3472521\MP2=-472.687
|
|
0449\MP3=-472.6785684\PUHF=-472.3472521\PMP2-0=-472.6870449\MP4SDQ=-47
|
|
2.6912585\CCSD=-472.6872462\CCSD(T)=-472.7008824\RMSD=6.749e-10\PG=C*V
|
|
[C*(O1S1)]\\@
|
|
|
|
|
|
ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS;
|
|
FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY
|
|
THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS.
|
|
|
|
-- TIMOTHY FERRIS, "GALAXIES"
|
|
Job cpu time: 0 days 0 hours 26 minutes 39.7 seconds.
|
|
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:30:12 2019.
|