2211 lines
131 KiB
Plaintext
2211 lines
131 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CN.inp
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Output=CN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-101790.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 101791.
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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 18:29:35 2019, MaxMem= 13421772800 cpu: 3.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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N 1 R
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Variables:
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R 1.16945
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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= 12 14
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AtmWgt= 12.0000000 14.0030740
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NucSpn= 0 2
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000
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NMagM= 0.0000000 0.4037610
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AtZNuc= 6.0000000 7.0000000
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Leave Link 101 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.169451
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---------------------------------------------------------------------
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Stoichiometry CN(2)
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Framework group C*V[C*(CN)]
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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 6 0 0.000000 0.000000 -0.629705
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2 7 0 0.000000 0.000000 0.539747
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002
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Leave Link 202 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987
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0.1510000000D+00 0.1000000000D+01
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Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.019973502274
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.019973502274
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.019973502274
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0.2248000000D+00 0.1000000000D+01
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Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.019973502274
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0.6124000000D-01 0.1000000000D+01
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Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.019973502274
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.019973502274
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0.2185000000D+00 0.1000000000D+01
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Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.019973502274
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0.5611000000D-01 0.1000000000D+01
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Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.019973502274
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0.8170000000D+00 0.1000000000D+01
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Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.019973502274
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0.2300000000D+00 0.1000000000D+01
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There are 26 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 10 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 22 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 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
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7 alpha electrons 6 beta electrons
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nuclear repulsion energy 19.0050186023 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 18:29:36 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 46 RedAO= T EigKep= 2.06D-03 NBF= 22 4 10 10
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10
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Leave Link 302 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 3.8
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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 18:29:36 2019, MaxMem= 13421772800 cpu: 0.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.04D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -92.1686002726141
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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)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
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(PI) (PI) (SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 4.1
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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=1457095.
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IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591
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LenX= 13421430591 LenY= 13421427650
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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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -92.1384192654766
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DIIS: error= 3.64D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -92.1384192654766 IErMin= 1 ErrMin= 3.64D-02
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ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-02 BMatP= 8.28D-02
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IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-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= 0.338 Goal= None Shift= 0.000
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GapD= 0.338 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=7.92D-03 MaxDP=1.02D-01 OVMax= 1.32D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -92.1607526265839 Delta-E= -0.022333361107 Rises=F Damp=T
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DIIS: error= 1.85D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -92.1607526265839 IErMin= 2 ErrMin= 1.85D-02
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ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 8.28D-02
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IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01
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Coeff-Com: -0.612D-01 0.106D+01
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Coeff-En: 0.566D-01 0.943D+00
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Coeff: -0.394D-01 0.104D+01
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Gap= 0.298 Goal= None Shift= 0.000
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RMSDP=5.81D-03 MaxDP=9.29D-02 DE=-2.23D-02 OVMax= 1.12D-01
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Cycle 3 Pass 1 IDiag 1:
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E= -92.1908615472880 Delta-E= -0.030108920704 Rises=F Damp=F
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DIIS: error= 1.28D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -92.1908615472880 IErMin= 3 ErrMin= 1.28D-02
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ErrMax= 1.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 1.21D-02
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IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01
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Coeff-Com: -0.243D+00 0.501D+00 0.742D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.212D+00 0.437D+00 0.775D+00
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Gap= 0.313 Goal= None Shift= 0.000
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RMSDP=3.84D-03 MaxDP=8.74D-02 DE=-3.01D-02 OVMax= 7.51D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -92.1991675545915 Delta-E= -0.008306007304 Rises=F Damp=F
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DIIS: error= 3.42D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -92.1991675545915 IErMin= 4 ErrMin= 3.42D-03
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ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 8.11D-03
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IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02
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Coeff-Com: -0.694D-01 0.113D+00 0.954D-01 0.861D+00
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.670D-01 0.109D+00 0.922D-01 0.866D+00
|
|
Gap= 0.308 Goal= None Shift= 0.000
|
|
RMSDP=2.83D-03 MaxDP=5.34D-02 DE=-8.31D-03 OVMax= 1.74D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.1998982880103 Delta-E= -0.000730733419 Rises=F Damp=F
|
|
DIIS: error= 2.02D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.1998982880103 IErMin= 5 ErrMin= 2.02D-03
|
|
ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 3.71D-04
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02
|
|
Coeff-Com: -0.180D-01 0.394D-01-0.133D+00-0.540D-01 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.176D-01 0.386D-01-0.131D+00-0.529D-01 0.116D+01
|
|
Gap= 0.308 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-03 MaxDP=3.01D-02 DE=-7.31D-04 OVMax= 1.19D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.2003944599038 Delta-E= -0.000496171893 Rises=F Damp=F
|
|
DIIS: error= 9.15D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.2003944599038 IErMin= 6 ErrMin= 9.15D-04
|
|
ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 2.39D-04
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03
|
|
Coeff-Com: -0.113D-01 0.256D-01-0.501D-01-0.136D+00 0.307D+00 0.865D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.112D-01 0.253D-01-0.496D-01-0.135D+00 0.304D+00 0.866D+00
|
|
Gap= 0.309 Goal= None Shift= 0.000
|
|
RMSDP=8.98D-04 MaxDP=1.73D-02 DE=-4.96D-04 OVMax= 4.42D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.2005147985616 Delta-E= -0.000120338658 Rises=F Damp=F
|
|
DIIS: error= 4.35D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.2005147985616 IErMin= 7 ErrMin= 4.35D-04
|
|
ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 3.72D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03
|
|
Coeff-Com: -0.228D-02 0.442D-02 0.181D-02-0.349D-01-0.141D+00 0.559D-01
|
|
Coeff-Com: 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.227D-02 0.440D-02 0.181D-02-0.348D-01-0.140D+00 0.556D-01
|
|
Coeff: 0.112D+01
|
|
Gap= 0.310 Goal= None Shift= 0.000
|
|
RMSDP=2.83D-04 MaxDP=4.52D-03 DE=-1.20D-04 OVMax= 2.79D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.2005655499457 Delta-E= -0.000050751384 Rises=F Damp=F
|
|
DIIS: error= 2.09D-04 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.2005655499457 IErMin= 8 ErrMin= 2.09D-04
|
|
ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 9.04D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
|
|
Coeff-Com: 0.194D-02-0.457D-02 0.135D-01 0.275D-01-0.431D-01-0.345D+00
|
|
Coeff-Com: -0.892D-01 0.144D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.194D-02-0.456D-02 0.135D-01 0.274D-01-0.430D-01-0.344D+00
|
|
Coeff: -0.890D-01 0.144D+01
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=1.88D-04 MaxDP=2.88D-03 DE=-5.08D-05 OVMax= 1.33D-03
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.2005747087723 Delta-E= -0.000009158827 Rises=F Damp=F
|
|
DIIS: error= 1.04D-04 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.2005747087723 IErMin= 9 ErrMin= 1.04D-04
|
|
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.11D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
|
|
Coeff-Com: 0.981D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.817D-01
|
|
Coeff-Com: -0.148D+00 0.432D+00 0.770D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.980D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.816D-01
|
|
Coeff: -0.148D+00 0.432D+00 0.770D+00
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=3.79D-05 MaxDP=6.41D-04 DE=-9.16D-06 OVMax= 5.98D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.2005750229905 Delta-E= -0.000000314218 Rises=F Damp=F
|
|
DIIS: error= 2.59D-05 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.2005750229905 IErMin=10 ErrMin= 2.59D-05
|
|
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 2.88D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01
|
|
Coeff-Com: 0.488D-02-0.109D+00 0.783D-01 0.990D+00
|
|
Coeff: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01
|
|
Coeff: 0.488D-02-0.109D+00 0.783D-01 0.990D+00
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=1.44D-05 MaxDP=2.41D-04 DE=-3.14D-07 OVMax= 1.72D-04
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -92.2005750788895 Delta-E= -0.000000055899 Rises=F Damp=F
|
|
DIIS: error= 4.70D-06 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -92.2005750788895 IErMin=11 ErrMin= 4.70D-06
|
|
ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 3.78D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02
|
|
Coeff-Com: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00
|
|
Coeff: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02
|
|
Coeff: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=5.87D-06 MaxDP=1.19D-04 DE=-5.59D-08 OVMax= 3.32D-05
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -92.2005750802272 Delta-E= -0.000000001338 Rises=F Damp=F
|
|
DIIS: error= 1.08D-06 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -92.2005750802272 IErMin=12 ErrMin= 1.08D-06
|
|
ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.21D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02
|
|
Coeff-Com: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01
|
|
Coeff: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02
|
|
Coeff: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=8.21D-07 MaxDP=1.64D-05 DE=-1.34D-09 OVMax= 4.21D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -92.2005750802435 Delta-E= -0.000000000016 Rises=F Damp=F
|
|
DIIS: error= 5.26D-07 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -92.2005750802435 IErMin=13 ErrMin= 5.26D-07
|
|
ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 4.41D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03
|
|
Coeff-Com: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00
|
|
Coeff-Com: 0.931D+00
|
|
Coeff: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03
|
|
Coeff: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00
|
|
Coeff: 0.931D+00
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=2.80D-07 MaxDP=4.32D-06 DE=-1.63D-11 OVMax= 2.34D-06
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -92.2005750802800 Delta-E= -0.000000000037 Rises=F Damp=F
|
|
DIIS: error= 1.45D-07 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -92.2005750802800 IErMin=14 ErrMin= 1.45D-07
|
|
ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.79D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04
|
|
Coeff-Com: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01
|
|
Coeff-Com: 0.157D+00 0.909D+00
|
|
Coeff: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04
|
|
Coeff: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01
|
|
Coeff: 0.157D+00 0.909D+00
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=5.88D-08 MaxDP=8.46D-07 DE=-3.65D-11 OVMax= 1.14D-06
|
|
|
|
Cycle 15 Pass 1 IDiag 1:
|
|
E= -92.2005750802823 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.12D-08 at cycle 15 NSaved= 15.
|
|
NSaved=15 IEnMin=15 EnMin= -92.2005750802823 IErMin=15 ErrMin= 1.12D-08
|
|
ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 1.01D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04
|
|
Coeff-Com: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02
|
|
Coeff-Com: -0.478D-01 0.657D-02 0.104D+01
|
|
Coeff: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04
|
|
Coeff: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02
|
|
Coeff: -0.478D-01 0.657D-02 0.104D+01
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-08 MaxDP=1.42D-07 DE=-2.29D-12 OVMax= 7.42D-08
|
|
|
|
Cycle 16 Pass 1 IDiag 1:
|
|
E= -92.2005750802825 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.98D-09 at cycle 16 NSaved= 16.
|
|
NSaved=16 IEnMin=16 EnMin= -92.2005750802825 IErMin=16 ErrMin= 2.98D-09
|
|
ErrMax= 2.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-16 BMatP= 7.82D-15
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-16
|
|
Inversion failed. Reducing to 15 matrices.
|
|
Coeff-Com: 0.190D-08-0.685D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05
|
|
Coeff-Com: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02
|
|
Coeff-Com: -0.263D-01-0.985D-01 0.112D+01
|
|
Coeff: 0.190D-08-0.685D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05
|
|
Coeff: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02
|
|
Coeff: -0.263D-01-0.985D-01 0.112D+01
|
|
Gap= 0.311 Goal= None Shift= 0.000
|
|
RMSDP=1.83D-09 MaxDP=2.35D-08 DE=-1.56D-13 OVMax= 1.93D-08
|
|
|
|
SCF Done: E(ROHF) = -92.2005750803 A.U. after 16 cycles
|
|
NFock= 16 Conv=0.18D-08 -V/T= 2.0030
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.192405039286D+01 PE=-2.538370883199D+02 EE= 5.070744424437D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 15.7
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 4.04D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.12D-04
|
|
Largest core mixing into a valence orbital is 4.81D-05
|
|
Largest valence mixing into a core orbital is 1.25D-04
|
|
Largest core mixing into a valence orbital is 5.23D-05
|
|
Range of M.O.s used for correlation: 3 46
|
|
NBasis= 46 NAE= 7 NBE= 6 NFC= 2 NFV= 0
|
|
NROrb= 44 NOA= 5 NOB= 4 NVA= 39 NVB= 40
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10699791D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10587444D+02
|
|
|
|
Singles contribution to E2= -0.2572228015D-02
|
|
Leave Link 801 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 3.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421562908
|
|
LASXX= 50118 LTotXX= 50118 LenRXX= 50118
|
|
LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500
|
|
NonZer= 297660 LenScr= 786432 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1117050
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421562908
|
|
LASXX= 40508 LTotXX= 40508 LenRXX= 224400
|
|
LTotAB= 34826 MaxLAS= 224400 LenRXY= 34826
|
|
NonZer= 238128 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 980122
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1577586348D-01 E2= -0.3946924490D-01
|
|
alpha-beta T2 = 0.8380920076D-01 E2= -0.2010855377D+00
|
|
beta-beta T2 = 0.1502491322D-01 E2= -0.3412836975D-01
|
|
ANorm= 0.1056919858D+01
|
|
E2 = -0.2772553803D+00 EUMP2 = -0.92477830460622D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.92200575080D+02 E(PMP2)= -0.92477830461D+02
|
|
Leave Link 804 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 7.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935.
|
|
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= 1081 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= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.35139504D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.1722239D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2707116655
|
|
E3= 0.30341712D-02 EROMP3= -0.92474796289D+02
|
|
E4(SDQ)= -0.11371581D-01 ROMP4(SDQ)= -0.92486167871D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27054896 E(Corr)= -92.471124044
|
|
NORM(A)= 0.10536563D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.8054395D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2700868392
|
|
DE(Corr)= -0.26711349 E(CORR)= -92.467688568 Delta= 3.44D-03
|
|
NORM(A)= 0.10533914D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.1914701D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2784597011
|
|
DE(Corr)= -0.26962385 E(CORR)= -92.470198931 Delta=-2.51D-03
|
|
NORM(A)= 0.10612977D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.5368041D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3000873954
|
|
DE(Corr)= -0.27757970 E(CORR)= -92.478154783 Delta=-7.96D-03
|
|
NORM(A)= 0.11292830D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.4982733D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2889874149
|
|
DE(Corr)= -0.30345966 E(CORR)= -92.504034741 Delta=-2.59D-02
|
|
NORM(A)= 0.10894835D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.6569169D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2878546354
|
|
DE(Corr)= -0.28857041 E(CORR)= -92.489145492 Delta= 1.49D-02
|
|
NORM(A)= 0.10907947D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4711107D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2879285371
|
|
DE(Corr)= -0.28781777 E(CORR)= -92.488392851 Delta= 7.53D-04
|
|
NORM(A)= 0.10941477D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.9732975D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2879778003
|
|
DE(Corr)= -0.28807998 E(CORR)= -92.488655057 Delta=-2.62D-04
|
|
NORM(A)= 0.10943040D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.9618699D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2879776663
|
|
DE(Corr)= -0.28794396 E(CORR)= -92.488519039 Delta= 1.36D-04
|
|
NORM(A)= 0.10946765D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.2836179D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2879519262
|
|
DE(Corr)= -0.28797565 E(CORR)= -92.488550727 Delta=-3.17D-05
|
|
NORM(A)= 0.10945897D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.0965207D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2879850645
|
|
DE(Corr)= -0.28795994 E(CORR)= -92.488535025 Delta= 1.57D-05
|
|
NORM(A)= 0.10947543D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.4892894D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2879805149
|
|
DE(Corr)= -0.28797822 E(CORR)= -92.488553303 Delta=-1.83D-05
|
|
NORM(A)= 0.10947519D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.1672551D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2879827050
|
|
DE(Corr)= -0.28797955 E(CORR)= -92.488554632 Delta=-1.33D-06
|
|
NORM(A)= 0.10947737D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.3542015D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2879816812
|
|
DE(Corr)= -0.28798190 E(CORR)= -92.488556977 Delta=-2.35D-06
|
|
NORM(A)= 0.10947702D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.8532606D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2879801527
|
|
DE(Corr)= -0.28798054 E(CORR)= -92.488555625 Delta= 1.35D-06
|
|
NORM(A)= 0.10947688D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.4116999D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2879797551
|
|
DE(Corr)= -0.28797998 E(CORR)= -92.488555061 Delta= 5.64D-07
|
|
NORM(A)= 0.10947679D+01
|
|
Iteration Nr. 17
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.6438905D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2879795333
|
|
DE(Corr)= -0.28797964 E(CORR)= -92.488554724 Delta= 3.37D-07
|
|
NORM(A)= 0.10947680D+01
|
|
Iteration Nr. 18
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.0256868D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2879794059
|
|
DE(Corr)= -0.28797949 E(CORR)= -92.488554573 Delta= 1.51D-07
|
|
NORM(A)= 0.10947685D+01
|
|
Iteration Nr. 19
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.8776814D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2879795172
|
|
DE(Corr)= -0.28797950 E(CORR)= -92.488554579 Delta=-5.22D-09
|
|
NORM(A)= 0.10947690D+01
|
|
CI/CC converged in 19 iterations to DelEn=-5.22D-09 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
BB 4 7 -0.207544D+00
|
|
Largest amplitude= 2.08D-01
|
|
Time for triples= 1365.82 seconds.
|
|
T4(CCSD)= -0.18676852D-01
|
|
T5(CCSD)= 0.35854706D-02
|
|
CCSD(T)= -0.92503645960D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 18:30:51 2019, MaxMem= 13421772800 cpu: 1706.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960
|
|
Alpha occ. eigenvalues -- -0.52418 -0.52418
|
|
Alpha virt. eigenvalues -- 0.07864 0.08332 0.08332 0.08628 0.14772
|
|
Alpha virt. eigenvalues -- 0.14772 0.19154 0.23303 0.23303 0.31342
|
|
Alpha virt. eigenvalues -- 0.42467 0.42467 0.47380 0.56766 0.56766
|
|
Alpha virt. eigenvalues -- 0.62685 0.68836 0.68836 0.76087 0.80861
|
|
Alpha virt. eigenvalues -- 0.80861 0.97080 0.97080 1.00384 1.25462
|
|
Alpha virt. eigenvalues -- 1.48389 1.48389 1.60695 1.60695 1.72983
|
|
Alpha virt. eigenvalues -- 1.76523 1.76523 1.96804 2.55975 2.55975
|
|
Alpha virt. eigenvalues -- 2.63068 2.79854 2.79854 3.23764
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960
|
|
1 1 C 1S 0.00016 0.99757 -0.13610 0.11134 0.00000
|
|
2 2S 0.00002 0.01723 0.28416 -0.26183 0.00000
|
|
3 3S 0.01078 -0.01585 0.19969 -0.29488 0.00000
|
|
4 4S 0.00232 -0.00522 0.07611 -0.09311 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.40611
|
|
7 5PZ -0.00033 -0.00044 0.22267 -0.10024 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.19293
|
|
10 6PZ 0.00634 -0.00698 0.03808 -0.05100 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00409
|
|
13 7PZ 0.00031 -0.00167 0.01686 -0.02262 0.00000
|
|
14 8D 0 -0.00095 0.00006 0.03011 -0.00676 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 0.04207
|
|
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 0.00187 -0.00263 -0.00477 -0.00943 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 -0.00569
|
|
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 N 1S 0.99756 -0.00098 -0.17983 -0.12280 0.00000
|
|
25 2S 0.01741 -0.00063 0.37680 0.27702 0.00000
|
|
26 3S -0.01520 0.01098 0.26073 0.51153 0.00000
|
|
27 4S -0.00323 0.00841 -0.11776 0.18883 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.43898
|
|
30 5PZ -0.00272 -0.00078 -0.17887 0.45082 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.29079
|
|
33 6PZ 0.00548 -0.00325 -0.00173 0.19335 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.03146
|
|
36 7PZ 0.00061 -0.00153 0.03487 -0.01237 0.00000
|
|
37 8D 0 0.00087 0.00098 0.02398 -0.02263 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03676
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00125 -0.00089 -0.01491 0.00483 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02476
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.52418 -0.52418 0.07864 0.08332 0.08332
|
|
1 1 C 1S 0.00000 0.12196 0.03207 0.00000 0.00000
|
|
2 2S 0.00000 -0.29332 -0.07934 0.00000 0.00000
|
|
3 3S 0.00000 -0.49161 0.86549 0.00000 0.00000
|
|
4 4S 0.00000 0.00591 5.20973 0.00000 0.00000
|
|
5 5PX 0.40611 0.00000 0.00000 0.00000 0.08295
|
|
6 5PY 0.00000 0.00000 0.00000 0.08295 0.00000
|
|
7 5PZ 0.00000 0.53089 0.11121 0.00000 0.00000
|
|
8 6PX 0.19293 0.00000 0.00000 0.00000 0.01462
|
|
9 6PY 0.00000 0.00000 0.00000 0.01462 0.00000
|
|
10 6PZ 0.00000 0.14870 0.99817 0.00000 0.00000
|
|
11 7PX 0.00409 0.00000 0.00000 0.00000 1.58753
|
|
12 7PY 0.00000 0.00000 0.00000 1.58753 0.00000
|
|
13 7PZ 0.00000 0.00006 0.75026 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.01990 0.01834 0.00000 0.00000
|
|
15 8D+1 0.04207 0.00000 0.00000 0.00000 -0.03552
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.03552 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 -0.04343 0.16918 0.00000 0.00000
|
|
20 9D+1 -0.00569 0.00000 0.00000 0.00000 -0.00483
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.00483 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 N 1S 0.00000 -0.01978 0.02369 0.00000 0.00000
|
|
25 2S 0.00000 0.04843 0.00165 0.00000 0.00000
|
|
26 3S 0.00000 0.06005 -0.85167 0.00000 0.00000
|
|
27 4S 0.00000 -0.05778 -4.71090 0.00000 0.00000
|
|
28 5PX 0.43898 0.00000 0.00000 0.00000 -0.19095
|
|
29 5PY 0.00000 0.00000 0.00000 -0.19095 0.00000
|
|
30 5PZ 0.00000 -0.24347 -0.05383 0.00000 0.00000
|
|
31 6PX 0.29079 0.00000 0.00000 0.00000 -0.12980
|
|
32 6PY 0.00000 0.00000 0.00000 -0.12980 0.00000
|
|
33 6PZ 0.00000 -0.12150 0.40673 0.00000 0.00000
|
|
34 7PX 0.03146 0.00000 0.00000 0.00000 -0.85389
|
|
35 7PY 0.00000 0.00000 0.00000 -0.85389 0.00000
|
|
36 7PZ 0.00000 0.00897 1.38733 0.00000 0.00000
|
|
37 8D 0 0.00000 0.02019 -0.00484 0.00000 0.00000
|
|
38 8D+1 -0.03676 0.00000 0.00000 0.00000 -0.00346
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.00346 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.01455 -0.08996 0.00000 0.00000
|
|
43 9D+1 -0.02476 0.00000 0.00000 0.00000 0.00043
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.08628 0.14772 0.14772 0.19154 0.23303
|
|
1 1 C 1S 0.02342 0.00000 0.00000 -0.03340 0.00000
|
|
2 2S -0.02057 0.00000 0.00000 0.07384 0.00000
|
|
3 3S -0.73721 0.00000 0.00000 0.87247 0.00000
|
|
4 4S -3.03292 0.00000 0.00000 -0.00566 0.00000
|
|
5 5PX 0.00000 0.00000 -0.35890 0.00000 0.00000
|
|
6 5PY 0.00000 -0.35890 0.00000 0.00000 0.21657
|
|
7 5PZ 0.02583 0.00000 0.00000 0.01057 0.00000
|
|
8 6PX 0.00000 0.00000 -0.82593 0.00000 0.00000
|
|
9 6PY 0.00000 -0.82593 0.00000 0.00000 -0.02029
|
|
10 6PZ -0.19915 0.00000 0.00000 -0.34729 0.00000
|
|
11 7PX 0.00000 0.00000 -0.02991 0.00000 0.00000
|
|
12 7PY 0.00000 -0.02991 0.00000 0.00000 -1.57965
|
|
13 7PZ -2.25452 0.00000 0.00000 -0.99076 0.00000
|
|
14 8D 0 0.01064 0.00000 0.00000 0.01203 0.00000
|
|
15 8D+1 0.00000 0.00000 0.01612 0.00000 0.00000
|
|
16 8D-1 0.00000 0.01612 0.00000 0.00000 -0.03114
|
|
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 -0.07742 0.00000 0.00000 -0.24033 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.02716 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.02716 0.00000 0.00000 -0.44221
|
|
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 N 1S -0.02210 0.00000 0.00000 0.00667 0.00000
|
|
25 2S 0.05936 0.00000 0.00000 -0.02444 0.00000
|
|
26 3S 0.22903 0.00000 0.00000 0.31383 0.00000
|
|
27 4S 3.80987 0.00000 0.00000 -0.25883 0.00000
|
|
28 5PX 0.00000 0.00000 0.19924 0.00000 0.00000
|
|
29 5PY 0.00000 0.19924 0.00000 0.00000 -0.33472
|
|
30 5PZ 0.01896 0.00000 0.00000 -0.06727 0.00000
|
|
31 6PX 0.00000 0.00000 0.29795 0.00000 0.00000
|
|
32 6PY 0.00000 0.29795 0.00000 0.00000 -0.25742
|
|
33 6PZ -0.19238 0.00000 0.00000 -0.09792 0.00000
|
|
34 7PX 0.00000 0.00000 0.99743 0.00000 0.00000
|
|
35 7PY 0.00000 0.99743 0.00000 0.00000 2.11799
|
|
36 7PZ -0.38925 0.00000 0.00000 2.06008 0.00000
|
|
37 8D 0 0.00054 0.00000 0.00000 0.03588 0.00000
|
|
38 8D+1 0.00000 0.00000 0.02840 0.00000 0.00000
|
|
39 8D-1 0.00000 0.02840 0.00000 0.00000 0.02395
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.04074 0.00000 0.00000 -0.16765 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.09008 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.09008 0.00000 0.00000 -0.22014
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.23303 0.31342 0.42467 0.42467 0.47380
|
|
1 1 C 1S 0.00000 0.02642 0.00000 0.00000 0.02504
|
|
2 2S 0.00000 0.02497 0.00000 0.00000 -0.19258
|
|
3 3S 0.00000 -3.28297 0.00000 0.00000 -2.09307
|
|
4 4S 0.00000 -8.04371 0.00000 0.00000 -2.98329
|
|
5 5PX 0.21657 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.01686 0.00000 0.00000 0.05403
|
|
8 6PX -0.02029 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.80475 0.00000 0.00000 -1.04215
|
|
11 7PX -1.57965 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -2.44073 0.00000 0.00000 0.02873
|
|
14 8D 0 0.00000 -0.07226 0.00000 0.00000 -0.02593
|
|
15 8D+1 -0.03114 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 -0.02401 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.02401 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.67720 0.00000 0.00000 1.12221
|
|
20 9D+1 -0.44221 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 1.00855 0.00000
|
|
23 9D-2 0.00000 0.00000 1.00855 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.05861 0.00000 0.00000 -0.02065
|
|
25 2S 0.00000 -0.22495 0.00000 0.00000 0.04883
|
|
26 3S 0.00000 1.10695 0.00000 0.00000 -0.16479
|
|
27 4S 0.00000 10.73804 0.00000 0.00000 4.47791
|
|
28 5PX -0.33472 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 -0.02581 0.00000 0.00000 -0.20879
|
|
31 6PX -0.25742 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 -1.25984 0.00000 0.00000 -0.97980
|
|
34 7PX 2.11799 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 -1.75334 0.00000 0.00000 -1.67389
|
|
37 8D 0 0.00000 0.00530 0.00000 0.00000 0.02127
|
|
38 8D+1 0.02395 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.02587 0.00000
|
|
41 8D-2 0.00000 0.00000 0.02587 0.00000 0.00000
|
|
42 9D 0 0.00000 0.16885 0.00000 0.00000 0.24017
|
|
43 9D+1 -0.22014 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -0.00240 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.00240 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.56766 0.56766 0.62685 0.68836 0.68836
|
|
1 1 C 1S 0.00000 0.00000 0.07280 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.22123 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -5.24506 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.47896 0.00000 0.00000
|
|
5 5PX 0.00000 0.25362 0.00000 0.00000 -0.68782
|
|
6 5PY 0.25362 0.00000 0.00000 -0.68782 0.00000
|
|
7 5PZ 0.00000 0.00000 0.26904 0.00000 0.00000
|
|
8 6PX 0.00000 0.98947 0.00000 0.00000 2.64187
|
|
9 6PY 0.98947 0.00000 0.00000 2.64187 0.00000
|
|
10 6PZ 0.00000 0.00000 -5.47810 0.00000 0.00000
|
|
11 7PX 0.00000 0.62423 0.00000 0.00000 -0.00775
|
|
12 7PY 0.62423 0.00000 0.00000 -0.00775 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.59139 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.09716 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.01904 0.00000 0.00000 0.06092
|
|
16 8D-1 -0.01904 0.00000 0.00000 0.06092 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 -2.12005 0.00000 0.00000
|
|
20 9D+1 0.00000 1.82011 0.00000 0.00000 1.01848
|
|
21 9D-1 1.82011 0.00000 0.00000 1.01848 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 N 1S 0.00000 0.00000 -0.09677 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.17768 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 6.76674 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 4.03775 0.00000 0.00000
|
|
28 5PX 0.00000 -0.18008 0.00000 0.00000 -0.10122
|
|
29 5PY -0.18008 0.00000 0.00000 -0.10122 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.02084 0.00000 0.00000
|
|
31 6PX 0.00000 -1.48652 0.00000 0.00000 -1.19632
|
|
32 6PY -1.48652 0.00000 0.00000 -1.19632 0.00000
|
|
33 6PZ 0.00000 0.00000 -1.95810 0.00000 0.00000
|
|
34 7PX 0.00000 -0.75008 0.00000 0.00000 -0.89169
|
|
35 7PY -0.75008 0.00000 0.00000 -0.89169 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.30412 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.05902 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.03347 0.00000 0.00000 0.00147
|
|
39 8D-1 -0.03347 0.00000 0.00000 0.00147 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.15116 0.00000 0.00000
|
|
43 9D+1 0.00000 0.22832 0.00000 0.00000 1.04781
|
|
44 9D-1 0.22832 0.00000 0.00000 1.04781 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.76087 0.80861 0.80861 0.97080 0.97080
|
|
1 1 C 1S -0.11322 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.34449 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.30351 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.90419 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.73618 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.73618
|
|
7 5PZ 0.14831 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.36102 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.36102
|
|
10 6PZ 0.74041 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.61243 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.61243
|
|
13 7PZ 0.08259 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.01137 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.13037 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.13037
|
|
17 8D+2 0.00000 0.02904 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.02904 0.00000 0.00000
|
|
19 9D 0 0.50372 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.48022 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.48022
|
|
22 9D+2 0.00000 -0.76761 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.76761 0.00000 0.00000
|
|
24 2 N 1S 0.03347 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.09819 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -1.02194 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 1.96346 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.40492 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.40492
|
|
30 5PZ 0.01802 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 -0.01874 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 -0.01874
|
|
33 6PZ 0.14003 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 -0.90130 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 -0.90130
|
|
36 7PZ -1.38492 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 -0.01089 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.05896 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.05896
|
|
40 8D+2 0.00000 -0.03921 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 -0.03921 0.00000 0.00000
|
|
42 9D 0 1.20270 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 1.19559 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 1.19559
|
|
45 9D+2 0.00000 1.26492 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 1.26492 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.00384 1.25462 1.48389 1.48389 1.60695
|
|
1 1 C 1S -0.06044 -0.04690 0.00000 0.00000 0.00000
|
|
2 2S -0.67853 0.55984 0.00000 0.00000 0.00000
|
|
3 3S 5.57234 -6.60002 0.00000 0.00000 0.00000
|
|
4 4S 3.28607 -4.71301 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.38746 0.00000
|
|
6 5PY 0.00000 0.00000 -0.38746 0.00000 0.00000
|
|
7 5PZ 0.86902 -0.17321 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -2.42546 0.00000
|
|
9 6PY 0.00000 0.00000 -2.42546 0.00000 0.00000
|
|
10 6PZ 2.45764 -3.12076 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.03223 0.00000
|
|
12 7PY 0.00000 0.00000 -0.03223 0.00000 0.00000
|
|
13 7PZ 1.07667 -1.14036 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.34533 -0.44221 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.12773 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.12773 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 1.13801
|
|
19 9D 0 1.22823 -0.29503 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -1.49521 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.49521 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 -0.48830
|
|
24 2 N 1S 0.11338 -0.04394 0.00000 0.00000 0.00000
|
|
25 2S -0.28952 0.22779 0.00000 0.00000 0.00000
|
|
26 3S -3.53639 3.38059 0.00000 0.00000 0.00000
|
|
27 4S -5.10223 7.34150 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -1.01268 0.00000
|
|
29 5PY 0.00000 0.00000 -1.01268 0.00000 0.00000
|
|
30 5PZ 0.28299 0.81751 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 3.32571 0.00000
|
|
32 6PY 0.00000 0.00000 3.32571 0.00000 0.00000
|
|
33 6PZ 1.80535 -3.51535 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.24875 0.00000
|
|
35 7PY 0.00000 0.00000 0.24875 0.00000 0.00000
|
|
36 7PZ 0.85876 -1.28681 0.00000 0.00000 0.00000
|
|
37 8D 0 0.09457 0.12123 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.01902 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.01902 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.12757
|
|
42 9D 0 -0.34499 0.40223 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -1.50027 0.00000
|
|
44 9D-1 0.00000 0.00000 -1.50027 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.15419
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.60695 1.72983 1.76523 1.76523 1.96804
|
|
1 1 C 1S 0.00000 0.19315 0.00000 0.00000 0.02939
|
|
2 2S 0.00000 2.54288 0.00000 0.00000 0.15699
|
|
3 3S 0.00000 -2.70033 0.00000 0.00000 -8.23783
|
|
4 4S 0.00000 0.22828 0.00000 0.00000 -2.25703
|
|
5 5PX 0.00000 0.00000 0.00000 0.22401 0.00000
|
|
6 5PY 0.00000 0.00000 0.22401 0.00000 0.00000
|
|
7 5PZ 0.00000 0.52095 0.00000 0.00000 -0.77813
|
|
8 6PX 0.00000 0.00000 0.00000 1.19826 0.00000
|
|
9 6PY 0.00000 0.00000 1.19826 0.00000 0.00000
|
|
10 6PZ 0.00000 -3.12076 0.00000 0.00000 -4.92876
|
|
11 7PX 0.00000 0.00000 0.00000 -0.14107 0.00000
|
|
12 7PY 0.00000 0.00000 -0.14107 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.08515 0.00000 0.00000 -0.17409
|
|
14 8D 0 0.00000 -0.11594 0.00000 0.00000 -1.02151
|
|
15 8D+1 0.00000 0.00000 0.00000 1.26005 0.00000
|
|
16 8D-1 0.00000 0.00000 1.26005 0.00000 0.00000
|
|
17 8D+2 1.13801 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 -1.57980 0.00000 0.00000 -1.03722
|
|
20 9D+1 0.00000 0.00000 0.00000 0.03038 0.00000
|
|
21 9D-1 0.00000 0.00000 0.03038 0.00000 0.00000
|
|
22 9D+2 -0.48830 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.03250 0.00000 0.00000 -0.07896
|
|
25 2S 0.00000 -0.46190 0.00000 0.00000 -1.18441
|
|
26 3S 0.00000 3.99516 0.00000 0.00000 8.90189
|
|
27 4S 0.00000 -0.91272 0.00000 0.00000 3.39098
|
|
28 5PX 0.00000 0.00000 0.00000 -0.21913 0.00000
|
|
29 5PY 0.00000 0.00000 -0.21913 0.00000 0.00000
|
|
30 5PZ 0.00000 -0.14448 0.00000 0.00000 -0.56926
|
|
31 6PX 0.00000 0.00000 0.00000 -1.04965 0.00000
|
|
32 6PY 0.00000 0.00000 -1.04965 0.00000 0.00000
|
|
33 6PZ 0.00000 1.02104 0.00000 0.00000 -3.18367
|
|
34 7PX 0.00000 0.00000 0.00000 -0.08255 0.00000
|
|
35 7PY 0.00000 0.00000 -0.08255 0.00000 0.00000
|
|
36 7PZ 0.00000 0.61796 0.00000 0.00000 -0.89848
|
|
37 8D 0 0.00000 0.26610 0.00000 0.00000 -0.24696
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.17493 0.00000
|
|
39 8D-1 0.00000 0.00000 -0.17493 0.00000 0.00000
|
|
40 8D+2 0.12757 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -1.78954 0.00000 0.00000 0.58338
|
|
43 9D+1 0.00000 0.00000 0.00000 1.06497 0.00000
|
|
44 9D-1 0.00000 0.00000 1.06497 0.00000 0.00000
|
|
45 9D+2 -0.15419 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.55975 2.55975 2.63068 2.79854 2.79854
|
|
1 1 C 1S 0.00000 0.00000 -0.11785 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.24898 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -5.68124 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.93407 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.26506 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.26506
|
|
7 5PZ 0.00000 0.00000 0.10267 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.60980 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.60980
|
|
10 6PZ 0.00000 0.00000 -3.14152 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.26203 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.26203
|
|
13 7PZ 0.00000 0.00000 -0.43724 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 1.05954 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.69345 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.69345
|
|
17 8D+2 -0.25170 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.25170 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -1.10651 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.51137 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.51137
|
|
22 9D+2 0.31289 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.31289 0.00000 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.00000 -0.13194 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -2.43680 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 6.95922 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 2.86020 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 -0.22514 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.22514
|
|
30 5PZ 0.00000 0.00000 0.90662 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.34923 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.34923
|
|
33 6PZ 0.00000 0.00000 -3.19087 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.47978 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.47978
|
|
36 7PZ 0.00000 0.00000 -0.46504 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.32941 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 1.32193 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 1.32193
|
|
40 8D+2 1.18968 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 1.18968 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.97244 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 -0.73100 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.73100
|
|
45 9D+2 -0.70397 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 -0.70397 0.00000 0.00000 0.00000
|
|
46
|
|
V
|
|
Eigenvalues -- 3.23764
|
|
1 1 C 1S -0.08876
|
|
2 2S -1.24386
|
|
3 3S -5.95915
|
|
4 4S -1.92156
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ -1.45908
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ -3.54990
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ -0.40189
|
|
14 8D 0 -0.46042
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 -0.78544
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 2 N 1S -0.12365
|
|
25 2S -1.05227
|
|
26 3S 7.38567
|
|
27 4S 2.81191
|
|
28 5PX 0.00000
|
|
29 5PY 0.00000
|
|
30 5PZ -0.35961
|
|
31 6PX 0.00000
|
|
32 6PY 0.00000
|
|
33 6PZ -3.55714
|
|
34 7PX 0.00000
|
|
35 7PY 0.00000
|
|
36 7PZ -0.29938
|
|
37 8D 0 1.39382
|
|
38 8D+1 0.00000
|
|
39 8D-1 0.00000
|
|
40 8D+2 0.00000
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.24523
|
|
43 9D+1 0.00000
|
|
44 9D-1 0.00000
|
|
45 9D+2 0.00000
|
|
46 9D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.04095
|
|
2 2S -0.08641 0.23564
|
|
3 3S -0.13578 0.27788 0.36888
|
|
4 4S -0.02521 0.04418 0.03985 0.01453
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16492
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.02284 -0.06621 -0.18696 0.02942 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07835
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00031 -0.01956 -0.05028 0.00858 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00647 0.01067 0.01003 0.00340 0.00000
|
|
14 8D 0 -0.00721 0.01616 0.01778 0.00280 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01708
|
|
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 -0.00832 0.01381 0.02324 0.00028 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00231
|
|
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 N 1S 0.00758 -0.01315 0.02080 -0.00005 0.00000
|
|
25 2S -0.01516 0.02032 -0.03006 0.00321 0.00000
|
|
26 3S 0.03974 -0.07727 -0.12864 -0.02752 0.00000
|
|
27 4S 0.03839 -0.06581 -0.05096 -0.02694 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17827
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.04406 -0.09746 -0.04898 -0.05703 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11809
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00370 -0.01553 0.00248 -0.01882 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01278
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00656 0.01049 0.00623 0.00387 0.00000
|
|
37 8D 0 -0.00235 0.00683 0.00153 0.00405 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01493
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00010 -0.00125 0.00275 -0.00167 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01005
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16492
|
|
7 5PZ 0.00000 0.34147
|
|
8 6PX 0.00000 0.00000 0.03722
|
|
9 6PY 0.07835 0.00000 0.00000 0.03722
|
|
10 6PZ 0.00000 0.09254 0.00000 0.00000 0.02625
|
|
11 7PX 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
12 7PY 0.00166 0.00000 0.00000 0.00079 0.00000
|
|
13 7PZ 0.00000 0.00606 0.00000 0.00000 0.00182
|
|
14 8D 0 0.00000 -0.00318 0.00000 0.00000 -0.00147
|
|
15 8D+1 0.00000 0.00000 0.00812 0.00000 0.00000
|
|
16 8D-1 0.01708 0.00000 0.00000 0.00812 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 -0.02317 0.00000 0.00000 -0.00613
|
|
20 9D+1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
21 9D-1 -0.00231 0.00000 0.00000 -0.00110 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 N 1S 0.00000 -0.03857 0.00000 0.00000 0.00281
|
|
25 2S 0.00000 0.08184 0.00000 0.00000 0.00754
|
|
26 3S 0.00000 0.03866 0.00000 0.00000 -0.00740
|
|
27 4S 0.00000 -0.07582 0.00000 0.00000 -0.02279
|
|
28 5PX 0.00000 0.00000 0.08469 0.00000 0.00000
|
|
29 5PY 0.17827 0.00000 0.00000 0.08469 0.00000
|
|
30 5PZ 0.00000 -0.21427 0.00000 0.00000 -0.06602
|
|
31 6PX 0.00000 0.00000 0.05610 0.00000 0.00000
|
|
32 6PY 0.11809 0.00000 0.00000 0.05610 0.00000
|
|
33 6PZ 0.00000 -0.08427 0.00000 0.00000 -0.02794
|
|
34 7PX 0.00000 0.00000 0.00607 0.00000 0.00000
|
|
35 7PY 0.01278 0.00000 0.00000 0.00607 0.00000
|
|
36 7PZ 0.00000 0.01377 0.00000 0.00000 0.00331
|
|
37 8D 0 0.00000 0.01832 0.00000 0.00000 0.00507
|
|
38 8D+1 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
39 8D-1 -0.01493 0.00000 0.00000 -0.00709 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.01153 0.00000 0.00000 -0.00298
|
|
43 9D+1 0.00000 0.00000 -0.00478 0.00000 0.00000
|
|
44 9D-1 -0.01005 0.00000 0.00000 -0.00478 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00002
|
|
12 7PY 0.00000 0.00002
|
|
13 7PZ 0.00000 0.00000 0.00080
|
|
14 8D 0 0.00000 0.00000 0.00066 0.00135
|
|
15 8D+1 0.00017 0.00000 0.00000 0.00000 0.00177
|
|
16 8D-1 0.00000 0.00017 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 0.00014 0.00078 0.00000
|
|
20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.00024
|
|
21 9D-1 0.00000 -0.00002 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 N 1S 0.00000 0.00000 0.00006 -0.00514 0.00000
|
|
25 2S 0.00000 0.00000 0.00010 0.00849 0.00000
|
|
26 3S 0.00000 0.00000 -0.00719 0.00321 0.00000
|
|
27 4S 0.00000 0.00000 -0.00628 -0.00367 0.00000
|
|
28 5PX 0.00179 0.00000 0.00000 0.00000 0.01847
|
|
29 5PY 0.00000 0.00179 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.01323 -0.00359 0.00000
|
|
31 6PX 0.00119 0.00000 0.00000 0.00000 0.01223
|
|
32 6PY 0.00000 0.00119 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00440 0.00105 0.00000
|
|
34 7PX 0.00013 0.00000 0.00000 0.00000 0.00132
|
|
35 7PY 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00087 0.00095 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00092 0.00047 0.00000
|
|
38 8D+1 -0.00015 0.00000 0.00000 0.00000 -0.00155
|
|
39 8D-1 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.00036 -0.00019 0.00000
|
|
43 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.00104
|
|
44 9D-1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00177
|
|
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 0.00201
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
21 9D-1 -0.00024 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 N 1S 0.00000 0.00000 0.00000 0.00474 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00648 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00874 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00126 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00250
|
|
29 5PY 0.01847 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00717 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00165
|
|
32 6PY 0.01223 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00348 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
35 7PY 0.00132 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
39 8D-1 -0.00155 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
44 9D-1 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00003
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.00000 0.00000 1.04293
|
|
25 2S 0.00000 0.00000 0.00000 -0.08537 0.22137
|
|
26 3S 0.00000 0.00000 0.00000 -0.12607 0.24259
|
|
27 4S 0.00000 0.00000 0.00000 -0.00410 0.00508
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00250 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02109 0.04565
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00165 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.01556 0.04712
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00432 0.01016
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00107 0.00376
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00113 -0.00501
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.33361
|
|
27 4S 0.06256 0.05294
|
|
28 5PX 0.00000 0.00000 0.19270
|
|
29 5PY 0.00000 0.00000 0.00000 0.19270
|
|
30 5PZ 0.16939 0.12026 0.00000 0.00000 0.29452
|
|
31 6PX 0.00000 0.00000 0.12765 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.12765 0.00000
|
|
33 6PZ 0.09104 0.04369 0.00000 0.00000 0.11704
|
|
34 7PX 0.00000 0.00000 0.01381 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.01381 0.00000
|
|
36 7PZ 0.00327 -0.00698 0.00000 0.00000 -0.01400
|
|
37 8D 0 -0.00411 -0.00826 0.00000 0.00000 -0.01941
|
|
38 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.01614 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00228 0.00350 0.00000 0.00000 0.00839
|
|
43 9D+1 0.00000 0.00000 -0.01087 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.01087 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.08456
|
|
32 6PY 0.00000 0.08456
|
|
33 6PZ 0.00000 0.00000 0.05219
|
|
34 7PX 0.00915 0.00000 0.00000 0.00099
|
|
35 7PY 0.00000 0.00915 0.00000 0.00000 0.00099
|
|
36 7PZ 0.00000 0.00000 -0.00353 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00687 0.00000 0.00000
|
|
38 8D+1 -0.01069 0.00000 0.00000 -0.00116 0.00000
|
|
39 8D-1 0.00000 -0.01069 0.00000 0.00000 -0.00116
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00272 0.00000 0.00000
|
|
43 9D+1 -0.00720 0.00000 0.00000 -0.00078 0.00000
|
|
44 9D-1 0.00000 -0.00720 0.00000 0.00000 -0.00078
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00145
|
|
37 8D 0 0.00130 0.00150
|
|
38 8D+1 0.00000 0.00000 0.00135
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00135
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00071 -0.00076 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00091 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00046
|
|
43 9D+1 0.00000 0.00000 0.00061
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00061
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02607
|
|
2 2S -0.05064 0.14960
|
|
3 3S -0.07582 0.13368 0.12720
|
|
4 4S -0.02593 0.04591 0.04276 0.01449
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16492
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.04191 0.08951 0.07403 0.02628 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07835
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01782 0.02405 0.02282 0.00770 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00648 0.01068 0.01007 0.00340 0.00000
|
|
14 8D 0 -0.00479 0.01033 0.00799 0.00292 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01708
|
|
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 -0.00303 0.00107 0.00189 0.00053 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00231
|
|
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 N 1S 0.00999 -0.01895 0.01107 0.00007 0.00000
|
|
25 2S -0.02106 0.03453 -0.00625 0.00293 0.00000
|
|
26 3S 0.03242 -0.05966 -0.09912 -0.02788 0.00000
|
|
27 4S 0.04544 -0.08276 -0.07936 -0.02659 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17827
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.07376 -0.16888 -0.16867 -0.05559 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11809
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.01852 -0.05117 -0.05725 -0.01810 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01278
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00765 0.01312 0.01064 0.00382 0.00000
|
|
37 8D 0 -0.00481 0.01276 0.01146 0.00393 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01493
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00168 -0.00552 -0.00440 -0.00158 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01005
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16492
|
|
7 5PZ 0.00000 0.05963
|
|
8 6PX 0.00000 0.00000 0.03722
|
|
9 6PY 0.07835 0.00000 0.00000 0.03722
|
|
10 6PZ 0.00000 0.01359 0.00000 0.00000 0.00414
|
|
11 7PX 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
12 7PY 0.00166 0.00000 0.00000 0.00079 0.00000
|
|
13 7PZ 0.00000 0.00602 0.00000 0.00000 0.00181
|
|
14 8D 0 0.00000 0.00738 0.00000 0.00000 0.00148
|
|
15 8D+1 0.00000 0.00000 0.00812 0.00000 0.00000
|
|
16 8D-1 0.01708 0.00000 0.00000 0.00812 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 -0.00012 0.00000 0.00000 0.00033
|
|
20 9D+1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
21 9D-1 -0.00231 0.00000 0.00000 -0.00110 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 N 1S 0.00000 -0.02807 0.00000 0.00000 0.00575
|
|
25 2S 0.00000 0.05613 0.00000 0.00000 0.00034
|
|
26 3S 0.00000 0.00678 0.00000 0.00000 -0.01633
|
|
27 4S 0.00000 -0.04515 0.00000 0.00000 -0.01419
|
|
28 5PX 0.00000 0.00000 0.08469 0.00000 0.00000
|
|
29 5PY 0.17827 0.00000 0.00000 0.08469 0.00000
|
|
30 5PZ 0.00000 -0.08501 0.00000 0.00000 -0.02981
|
|
31 6PX 0.00000 0.00000 0.05610 0.00000 0.00000
|
|
32 6PY 0.11809 0.00000 0.00000 0.05610 0.00000
|
|
33 6PZ 0.00000 -0.01977 0.00000 0.00000 -0.00987
|
|
34 7PX 0.00000 0.00000 0.00607 0.00000 0.00000
|
|
35 7PY 0.01278 0.00000 0.00000 0.00607 0.00000
|
|
36 7PZ 0.00000 0.00901 0.00000 0.00000 0.00197
|
|
37 8D 0 0.00000 0.00761 0.00000 0.00000 0.00207
|
|
38 8D+1 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
39 8D-1 -0.01493 0.00000 0.00000 -0.00709 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00380 0.00000 0.00000 -0.00082
|
|
43 9D+1 0.00000 0.00000 -0.00478 0.00000 0.00000
|
|
44 9D-1 -0.01005 0.00000 0.00000 -0.00478 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00002
|
|
12 7PY 0.00000 0.00002
|
|
13 7PZ 0.00000 0.00000 0.00080
|
|
14 8D 0 0.00000 0.00000 0.00066 0.00095
|
|
15 8D+1 0.00017 0.00000 0.00000 0.00000 0.00177
|
|
16 8D-1 0.00000 0.00017 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 0.00014 -0.00008 0.00000
|
|
20 9D+1 -0.00002 0.00000 0.00000 0.00000 -0.00024
|
|
21 9D-1 0.00000 -0.00002 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 N 1S 0.00000 0.00000 0.00006 -0.00553 0.00000
|
|
25 2S 0.00000 0.00000 0.00009 0.00946 0.00000
|
|
26 3S 0.00000 0.00000 -0.00720 0.00441 0.00000
|
|
27 4S 0.00000 0.00000 -0.00627 -0.00482 0.00000
|
|
28 5PX 0.00179 0.00000 0.00000 0.00000 0.01847
|
|
29 5PY 0.00000 0.00179 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.01321 -0.00843 0.00000
|
|
31 6PX 0.00119 0.00000 0.00000 0.00000 0.01223
|
|
32 6PY 0.00000 0.00119 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00440 -0.00136 0.00000
|
|
34 7PX 0.00013 0.00000 0.00000 0.00000 0.00132
|
|
35 7PY 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00087 0.00113 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00091 0.00087 0.00000
|
|
38 8D+1 -0.00015 0.00000 0.00000 0.00000 -0.00155
|
|
39 8D-1 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.00036 -0.00048 0.00000
|
|
43 9D+1 -0.00010 0.00000 0.00000 0.00000 -0.00104
|
|
44 9D-1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00177
|
|
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 0.00012
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
21 9D-1 -0.00024 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 N 1S 0.00000 0.00000 0.00000 0.00389 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00438 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00613 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00125 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00250
|
|
29 5PY 0.01847 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.00340 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00165
|
|
32 6PY 0.01223 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
35 7PY 0.00132 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
39 8D-1 -0.00155 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
44 9D-1 -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00003
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.00000 0.00000 1.04254
|
|
25 2S 0.00000 0.00000 0.00000 -0.08442 0.21902
|
|
26 3S 0.00000 0.00000 0.00000 -0.12488 0.23968
|
|
27 4S 0.00000 0.00000 0.00000 -0.00524 0.00788
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00250 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02590 0.05744
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00165 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.01796 0.05301
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00415 0.00972
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00067 0.00278
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00085 -0.00430
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.33000
|
|
27 4S 0.06603 0.04960
|
|
28 5PX 0.00000 0.00000 0.19270
|
|
29 5PY 0.00000 0.00000 0.00000 0.19270
|
|
30 5PZ 0.18401 0.10619 0.00000 0.00000 0.23524
|
|
31 6PX 0.00000 0.00000 0.12765 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.12765 0.00000
|
|
33 6PZ 0.09833 0.03667 0.00000 0.00000 0.08746
|
|
34 7PX 0.00000 0.00000 0.01381 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.01381 0.00000
|
|
36 7PZ 0.00274 -0.00646 0.00000 0.00000 -0.01182
|
|
37 8D 0 -0.00532 -0.00709 0.00000 0.00000 -0.01449
|
|
38 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.01614 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00141 0.00266 0.00000 0.00000 0.00485
|
|
43 9D+1 0.00000 0.00000 -0.01087 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.01087 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.08456
|
|
32 6PY 0.00000 0.08456
|
|
33 6PZ 0.00000 0.00000 0.03743
|
|
34 7PX 0.00915 0.00000 0.00000 0.00099
|
|
35 7PY 0.00000 0.00915 0.00000 0.00000 0.00099
|
|
36 7PZ 0.00000 0.00000 -0.00244 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00441 0.00000 0.00000
|
|
38 8D+1 -0.01069 0.00000 0.00000 -0.00116 0.00000
|
|
39 8D-1 0.00000 -0.01069 0.00000 0.00000 -0.00116
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
43 9D+1 -0.00720 0.00000 0.00000 -0.00078 0.00000
|
|
44 9D-1 0.00000 -0.00720 0.00000 0.00000 -0.00078
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00137
|
|
37 8D 0 0.00112 0.00109
|
|
38 8D+1 0.00000 0.00000 0.00135
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00135
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00058 -0.00047 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00091 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00025
|
|
43 9D+1 0.00000 0.00000 0.00061
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00061
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06702
|
|
2 2S -0.02825 0.38524
|
|
3 3S -0.03800 0.32942 0.49608
|
|
4 4S -0.00381 0.03829 0.06337 0.02902
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.32985
|
|
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 0.08317
|
|
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 0.00051
|
|
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 N 1S 0.00000 -0.00108 0.00213 0.00000 0.00000
|
|
25 2S -0.00084 0.01342 -0.01320 0.00167 0.00000
|
|
26 3S 0.00577 -0.05794 -0.14125 -0.03012 0.00000
|
|
27 4S 0.00565 -0.05684 -0.08895 -0.04640 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.04863
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00541 0.07503 0.04024 0.00508 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.07305
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00353 0.04053 0.02989 0.00744 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00429
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00095 -0.00823 -0.00877 -0.00321 0.00000
|
|
37 8D 0 -0.00080 0.00543 0.00106 0.00005 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00824
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00029 -0.00338 -0.00044 -0.00013 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00955
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.32985
|
|
7 5PZ 0.00000 0.40110
|
|
8 6PX 0.00000 0.00000 0.07444
|
|
9 6PY 0.08317 0.00000 0.00000 0.07444
|
|
10 6PZ 0.00000 0.05633 0.00000 0.00000 0.03039
|
|
11 7PX 0.00000 0.00000 0.00095 0.00000 0.00000
|
|
12 7PY 0.00051 0.00000 0.00000 0.00095 0.00000
|
|
13 7PZ 0.00000 0.00184 0.00000 0.00000 0.00218
|
|
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 N 1S 0.00000 -0.00436 0.00000 0.00000 0.00096
|
|
25 2S 0.00000 0.04783 0.00000 0.00000 0.00406
|
|
26 3S 0.00000 0.01473 0.00000 0.00000 -0.01523
|
|
27 4S 0.00000 -0.01190 0.00000 0.00000 -0.01274
|
|
28 5PX 0.00000 0.00000 0.03490 0.00000 0.00000
|
|
29 5PY 0.04863 0.00000 0.00000 0.03490 0.00000
|
|
30 5PZ 0.00000 0.10232 0.00000 0.00000 0.00515
|
|
31 6PX 0.00000 0.00000 0.06952 0.00000 0.00000
|
|
32 6PY 0.07305 0.00000 0.00000 0.06952 0.00000
|
|
33 6PZ 0.00000 0.01828 0.00000 0.00000 -0.00294
|
|
34 7PX 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
35 7PY 0.00429 0.00000 0.00000 0.00738 0.00000
|
|
36 7PZ 0.00000 0.00191 0.00000 0.00000 0.00193
|
|
37 8D 0 0.00000 0.00653 0.00000 0.00000 -0.00047
|
|
38 8D+1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
39 8D-1 0.00824 0.00000 0.00000 0.00214 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00151 0.00000 0.00000 0.00124
|
|
43 9D+1 0.00000 0.00000 0.00488 0.00000 0.00000
|
|
44 9D-1 0.00955 0.00000 0.00000 0.00488 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00003
|
|
12 7PY 0.00000 0.00003
|
|
13 7PZ 0.00000 0.00000 0.00160
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00230
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00354
|
|
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 0.00035 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
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 N 1S 0.00000 0.00000 0.00000 -0.00156 0.00000
|
|
25 2S 0.00000 0.00000 0.00004 0.00769 0.00000
|
|
26 3S 0.00000 0.00000 -0.00559 0.00158 0.00000
|
|
27 4S 0.00000 0.00000 -0.00577 -0.00019 0.00000
|
|
28 5PX 0.00029 0.00000 0.00000 0.00000 0.01215
|
|
29 5PY 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00135 0.00310 0.00000
|
|
31 6PX 0.00090 0.00000 0.00000 0.00000 0.00821
|
|
32 6PY 0.00000 0.00090 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00223 -0.00003 0.00000
|
|
34 7PX 0.00022 0.00000 0.00000 0.00000 0.00016
|
|
35 7PY 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00116 0.00011 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00003 0.00004 0.00000
|
|
38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00128
|
|
39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00008 0.00006 0.00000
|
|
43 9D+1 0.00002 0.00000 0.00000 0.00000 0.00040
|
|
44 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00354
|
|
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 0.00213
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
21 9D-1 -0.00024 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 N 1S 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00457 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00566 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00150
|
|
29 5PY 0.01215 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00208
|
|
32 6PY 0.00821 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00069 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
35 7PY 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
39 8D-1 0.00128 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
44 9D-1 0.00040 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00006
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.00000 0.00000 2.08547
|
|
25 2S 0.00000 0.00000 0.00000 -0.03675 0.44039
|
|
26 3S 0.00000 0.00000 0.00000 -0.04560 0.38351
|
|
27 4S 0.00000 0.00000 0.00000 -0.00067 0.00519
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00150 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00208 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.66361
|
|
27 4S 0.09555 0.10255
|
|
28 5PX 0.00000 0.00000 0.38541
|
|
29 5PY 0.00000 0.00000 0.00000 0.38541
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.52976
|
|
31 6PX 0.00000 0.00000 0.13331 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.13331 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10678
|
|
34 7PX 0.00000 0.00000 0.00395 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00395 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00369
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 6PX 0.16911
|
|
32 6PY 0.00000 0.16911
|
|
33 6PZ 0.00000 0.00000 0.08962
|
|
34 7PX 0.01069 0.00000 0.00000 0.00198
|
|
35 7PY 0.00000 0.01069 0.00000 0.00000 0.00198
|
|
36 7PZ 0.00000 0.00000 -0.00349 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00282
|
|
37 8D 0 0.00000 0.00259
|
|
38 8D+1 0.00000 0.00000 0.00270
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00270
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00064 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00071
|
|
43 9D+1 0.00000 0.00000 0.00123
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00123
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46
|
|
46 9D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99905 0.99983 0.99922 0.00062
|
|
2 2S 0.73165 0.44019 0.29146 0.14873
|
|
3 3S 0.67157 0.47871 0.19286 0.28585
|
|
4 4S 0.06127 0.02927 0.03199 -0.00272
|
|
5 5PX 0.55729 0.27865 0.27865 0.00000
|
|
6 5PY 0.55729 0.27865 0.27865 0.00000
|
|
7 5PZ 0.63612 0.51740 0.11872 0.39867
|
|
8 6PX 0.27738 0.13869 0.13869 0.00000
|
|
9 6PY 0.27738 0.13869 0.13869 0.00000
|
|
10 6PZ 0.07087 0.07129 -0.00042 0.07172
|
|
11 7PX 0.00293 0.00147 0.00147 0.00000
|
|
12 7PY 0.00293 0.00147 0.00147 0.00000
|
|
13 7PZ -0.00808 -0.00404 -0.00404 0.00001
|
|
14 8D 0 0.01346 0.00632 0.00714 -0.00082
|
|
15 8D+1 0.02550 0.01275 0.01275 0.00000
|
|
16 8D-1 0.02550 0.01275 0.01275 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00571 -0.00072 -0.00498 0.00426
|
|
20 9D+1 -0.00386 -0.00193 -0.00193 0.00000
|
|
21 9D-1 -0.00386 -0.00193 -0.00193 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 2 N 1S 1.99949 0.99976 0.99973 0.00002
|
|
25 2S 0.84846 0.42560 0.42286 0.00274
|
|
26 3S 0.86336 0.42816 0.43520 -0.00704
|
|
27 4S -0.01451 0.00230 -0.01681 0.01911
|
|
28 5PX 0.61713 0.30857 0.30857 0.00000
|
|
29 5PY 0.61713 0.30857 0.30857 0.00000
|
|
30 5PZ 0.85752 0.46868 0.38884 0.07984
|
|
31 6PX 0.46271 0.23136 0.23136 0.00000
|
|
32 6PY 0.46271 0.23136 0.23136 0.00000
|
|
33 6PZ 0.28101 0.13557 0.14544 -0.00987
|
|
34 7PX 0.02857 0.01429 0.01429 0.00000
|
|
35 7PY 0.02857 0.01429 0.01429 0.00000
|
|
36 7PZ -0.01865 -0.00781 -0.01083 0.00302
|
|
37 8D 0 0.01378 0.00719 0.00659 0.00059
|
|
38 8D+1 0.01530 0.00765 0.00765 0.00000
|
|
39 8D-1 0.01530 0.00765 0.00765 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00066 0.00229 -0.00295 0.00525
|
|
43 9D+1 0.01704 0.00852 0.00852 0.00000
|
|
44 9D-1 0.01704 0.00852 0.00852 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 5.411692 0.476998
|
|
2 N 0.476998 6.634312
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.922292 -0.015974
|
|
2 N -0.015974 0.109656
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.111310 0.906318
|
|
2 N -0.111310 0.093682
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.111310 0.906318
|
|
2 N -0.111310 0.093682
|
|
Electronic spatial extent (au): <R**2>= 40.0586
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.2993 Tot= 2.2993
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.2203 YY= -11.2203 ZZ= -10.2170
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3344 YY= -0.3344 ZZ= 0.6689
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9894 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1366 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1366 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.6589 YYYY= -11.6589 ZZZZ= -33.1431 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.8863 XXZZ= -7.2157 YYZZ= -7.2157
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.900501860234D+01 E-N=-2.538370882933D+02 KE= 9.192405039286D+01
|
|
Symmetry A1 KE= 8.646011016216D+01
|
|
Symmetry A2 KE= 3.673925385578D-52
|
|
Symmetry B1 KE= 2.731970115354D+00
|
|
Symmetry B2 KE= 2.731970115354D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.643481 22.135281
|
|
2 O -11.379468 16.038637
|
|
3 O -1.273699 2.238857
|
|
4 O -0.730691 2.033898
|
|
5 O -0.589602 1.365985
|
|
6 O -0.524182 1.365985
|
|
7 O -0.524182 1.566763
|
|
8 V 0.078642 0.174770
|
|
9 V 0.083323 0.276501
|
|
10 V 0.083323 0.276501
|
|
11 V 0.086277 0.140742
|
|
12 V 0.147718 0.722006
|
|
13 V 0.147718 0.722006
|
|
14 V 0.191544 0.252084
|
|
15 V 0.233029 0.829002
|
|
16 V 0.233029 0.829002
|
|
17 V 0.313421 0.571141
|
|
18 V 0.424672 0.525110
|
|
19 V 0.424672 0.525110
|
|
20 V 0.473803 0.809315
|
|
21 V 0.567661 0.888969
|
|
22 V 0.567661 0.888969
|
|
23 V 0.626848 1.133615
|
|
24 V 0.688363 1.399271
|
|
25 V 0.688363 1.399271
|
|
26 V 0.760871 1.403281
|
|
27 V 0.808613 0.909146
|
|
28 V 0.808613 0.909146
|
|
29 V 0.970805 1.943711
|
|
30 V 0.970805 1.943711
|
|
31 V 1.003839 2.838116
|
|
32 V 1.254618 2.934232
|
|
33 V 1.483893 3.145885
|
|
34 V 1.483893 3.145885
|
|
35 V 1.606954 2.195140
|
|
36 V 1.606954 2.195140
|
|
37 V 1.729827 2.675535
|
|
38 V 1.765230 2.545210
|
|
39 V 1.765230 2.545210
|
|
40 V 1.968036 3.349483
|
|
41 V 2.559751 3.378767
|
|
42 V 2.559751 3.378767
|
|
43 V 2.630676 4.622145
|
|
44 V 2.798544 3.764358
|
|
45 V 2.798544 3.764358
|
|
46 V 3.237636 5.035755
|
|
Total kinetic energy from orbitals= 9.349081325889D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.84737 952.60644 339.91366 317.75531
|
|
2 N(14) 0.03659 11.82390 4.21906 3.94403
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.433717 -0.433717 0.867435
|
|
2 Atom -0.192406 -0.192406 0.384812
|
|
--------------------------------------------------------
|
|
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 -0.4337 -58.201 -20.767 -19.414 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.4337 -58.201 -20.767 -19.414 0.0000 1.0000 0.0000
|
|
Bcc 0.8674 116.401 41.535 38.827 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.1924 -7.421 -2.648 -2.475 1.0000 0.0000 0.0000
|
|
2 N(14) Bbb -0.1924 -7.421 -2.648 -2.475 0.0000 1.0000 0.0000
|
|
Bcc 0.3848 14.841 5.296 4.951 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 6.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1N1(2)\LOOS\04-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.1694
|
|
5125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.2005751\MP2=-92.47783
|
|
05\MP3=-92.4747963\PUHF=-92.2005751\PMP2-0=-92.4778305\MP4SDQ=-92.4861
|
|
679\CCSD=-92.4885546\CCSD(T)=-92.503646\RMSD=1.827e-09\PG=C*V [C*(C1N1
|
|
)]\\@
|
|
|
|
|
|
CURIOUSER AND CURIOUSER
|
|
|
|
-- ALICE, IN WONDERLAND
|
|
Job cpu time: 0 days 0 hours 29 minutes 18.3 seconds.
|
|
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 18:30:52 2019.
|