2534 lines
159 KiB
Plaintext
2534 lines
159 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCN.inp
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Output=HCN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7340.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7341.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 15:57:12 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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N 1 AB
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X 1 1. 2 90.
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H 1 AH 3 90. 2 180. 0
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Variables:
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AB 1.15174
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AH 1.06659
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 12 14 1
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AtmWgt= 12.0000000 14.0030740 1.0078250
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NucSpn= 0 2 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000 0.0000000
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NMagM= 0.0000000 0.4037610 2.7928460
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AtZNuc= 6.0000000 7.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.151742
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3 1 0 0.000000 0.000000 -1.066588
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 N 1.151742 0.000000
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3 H 1.066588 2.218330 0.000000
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Stoichiometry CHN
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Framework group C*V[C*(HCN)]
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Deg. of freedom 2
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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 -0.499686
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2 7 0 0.000000 0.000000 0.652056
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3 1 0 0.000000 0.000000 -1.566274
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070
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Leave Link 202 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 57 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 -0.944269888159
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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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 1.232206897508
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0.2300000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.959828953603
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.959828953603
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.959828953603
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.959828953603
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -2.959828953603
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0.1410000000D+00 0.1000000000D+01
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There are 31 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 12 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 27 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 12 symmetry adapted basis functions of B1 symmetry.
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There are 12 symmetry adapted basis functions of B2 symmetry.
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55 basis functions, 97 primitive gaussians, 59 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 23.9439169600 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 55 RedAO= T EigKep= 1.29D-03 NBF= 27 4 12 12
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NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 27 4 12 12
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Leave Link 302 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 15:57:12 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -92.9254355439532
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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) (SG) (PI) (PI)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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(SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
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(PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
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(SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
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(SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
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(SG) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 15:57:13 2019, MaxMem= 33554432 cpu: 0.2
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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=2068349.
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IVT= 29866 IEndB= 29866 NGot= 33554432 MDV= 32881814
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LenX= 32881814 LenY= 32877892
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -92.8308589224720
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DIIS: error= 2.96D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -92.8308589224720 IErMin= 1 ErrMin= 2.96D-02
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ErrMax= 2.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-02 BMatP= 7.77D-02
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IDIUse=3 WtCom= 7.04D-01 WtEn= 2.96D-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= 0.482 Goal= None Shift= 0.000
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GapD= 0.482 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=9.47D-03 MaxDP=1.01D-01 OVMax= 1.06D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -92.8747054455138 Delta-E= -0.043846523042 Rises=F Damp=F
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DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -92.8747054455138 IErMin= 2 ErrMin= 1.64D-02
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ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 7.77D-02
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IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
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Coeff-Com: 0.246D+00 0.754D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.206D+00 0.794D+00
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Gap= 0.536 Goal= None Shift= 0.000
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RMSDP=2.25D-03 MaxDP=3.25D-02 DE=-4.38D-02 OVMax= 5.21D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -92.8846235760372 Delta-E= -0.009918130523 Rises=F Damp=F
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DIIS: error= 8.61D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -92.8846235760372 IErMin= 3 ErrMin= 8.61D-03
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ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-03 BMatP= 1.50D-02
|
|
IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02
|
|
Coeff-Com: -0.342D-02 0.310D+00 0.693D+00
|
|
Coeff-En: 0.000D+00 0.790D-01 0.921D+00
|
|
Coeff: -0.312D-02 0.290D+00 0.713D+00
|
|
Gap= 0.530 Goal= None Shift= 0.000
|
|
RMSDP=7.91D-04 MaxDP=1.31D-02 DE=-9.92D-03 OVMax= 2.16D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -92.8875068307205 Delta-E= -0.002883254683 Rises=F Damp=F
|
|
DIIS: error= 1.00D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -92.8875068307205 IErMin= 4 ErrMin= 1.00D-03
|
|
ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.43D-03
|
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02
|
|
Coeff-Com: -0.128D-01 0.799D-02 0.165D+00 0.840D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.126D-01 0.791D-02 0.163D+00 0.841D+00
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=2.40D-04 MaxDP=2.38D-03 DE=-2.88D-03 OVMax= 3.00D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.8876072991349 Delta-E= -0.000100468414 Rises=F Damp=F
|
|
DIIS: error= 1.95D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.8876072991349 IErMin= 5 ErrMin= 1.95D-04
|
|
ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.02D-04
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
|
|
Coeff-Com: 0.364D-02-0.154D-01-0.743D-01-0.239D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.363D-02-0.154D-01-0.741D-01-0.239D+00 0.132D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=7.42D-05 MaxDP=1.25D-03 DE=-1.00D-04 OVMax= 1.34D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.8876113914234 Delta-E= -0.000004092288 Rises=F Damp=F
|
|
DIIS: error= 2.83D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.8876113914234 IErMin= 6 ErrMin= 2.83D-05
|
|
ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.69D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01
|
|
Coeff: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=8.02D-06 MaxDP=1.13D-04 DE=-4.09D-06 OVMax= 1.71D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.8876114559917 Delta-E= -0.000000064568 Rises=F Damp=F
|
|
DIIS: error= 5.35D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.8876114559917 IErMin= 7 ErrMin= 5.35D-06
|
|
ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.14D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00
|
|
Coeff-Com: 0.130D+01
|
|
Coeff: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00
|
|
Coeff: 0.130D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=1.35D-06 MaxDP=1.88D-05 DE=-6.46D-08 OVMax= 2.47D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.8876114582864 Delta-E= -0.000000002295 Rises=F Damp=F
|
|
DIIS: error= 1.34D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.8876114582864 IErMin= 8 ErrMin= 1.34D-06
|
|
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 1.34D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01
|
|
Coeff-Com: -0.486D+00 0.141D+01
|
|
Coeff: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01
|
|
Coeff: -0.486D+00 0.141D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=2.82D-07 MaxDP=4.09D-06 DE=-2.29D-09 OVMax= 4.98D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.8876114583756 Delta-E= -0.000000000089 Rises=F Damp=F
|
|
DIIS: error= 1.49D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.8876114583756 IErMin= 9 ErrMin= 1.49D-07
|
|
ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 5.91D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01
|
|
Coeff-Com: 0.116D+00-0.410D+00 0.131D+01
|
|
Coeff: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01
|
|
Coeff: 0.116D+00-0.410D+00 0.131D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=3.63D-08 MaxDP=4.49D-07 DE=-8.92D-11 OVMax= 7.29D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.8876114583764 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.02D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.8876114583764 IErMin=10 ErrMin= 1.02D-08
|
|
ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 4.66D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02
|
|
Coeff-Com: -0.197D-01 0.775D-01-0.326D+00 0.127D+01
|
|
Coeff: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02
|
|
Coeff: -0.197D-01 0.775D-01-0.326D+00 0.127D+01
|
|
Gap= 0.526 Goal= None Shift= 0.000
|
|
RMSDP=5.47D-09 MaxDP=1.31D-07 DE=-8.10D-13 OVMax= 6.69D-08
|
|
|
|
SCF Done: E(ROHF) = -92.8876114584 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.55D-08 -V/T= 2.0024
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.266137766441D+01 PE=-2.652331351861D+02 EE= 5.574022910327D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 15:57:13 2019, MaxMem= 33554432 cpu: 0.5
|
|
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 55
|
|
NBasis= 55 NAE= 7 NBE= 7 NFC= 0 NFV= 0
|
|
NROrb= 55 NOA= 7 NOB= 7 NVA= 48 NVB= 48
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13383382D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13383382D+02
|
|
|
|
Singles contribution to E2= -0.5705207110D-16
|
|
Leave Link 801 at Fri Apr 5 15:57:14 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 33321959
|
|
LASXX= 142021 LTotXX= 142021 LenRXX= 142021
|
|
LTotAB= 155876 MaxLAS= 681450 LenRXY= 681450
|
|
NonZer= 713790 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2396335
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 33321959
|
|
LASXX= 142021 LTotXX= 142021 LenRXX= 681450
|
|
LTotAB= 117034 MaxLAS= 681450 LenRXY= 117034
|
|
NonZer= 713790 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2371348
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1484538818D-01 E2= -0.3832223218D-01
|
|
alpha-beta T2 = 0.8465141328D-01 E2= -0.2226172022D+00
|
|
beta-beta T2 = 0.1484538818D-01 E2= -0.3832223218D-01
|
|
ANorm= 0.1055624076D+01
|
|
E2 = -0.2992616665D+00 EUMP2 = -0.93186873124911D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.92887611458D+02 E(PMP2)= -0.93186873125D+02
|
|
Leave Link 804 at Fri Apr 5 15:57:15 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2012955.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.91223207D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.3693164D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2923348566
|
|
E3= -0.20313815D-02 EROMP3= -0.93188904506D+02
|
|
E4(SDQ)= -0.61864775D-02 ROMP4(SDQ)= -0.93195090984D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29217073 E(Corr)= -93.179782186
|
|
NORM(A)= 0.10525032D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7658453D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2927424050
|
|
DE(Corr)= -0.29407819 E(CORR)= -93.181689651 Delta=-1.91D-03
|
|
NORM(A)= 0.10524391D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0400544D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3021113640
|
|
DE(Corr)= -0.29643974 E(CORR)= -93.184051193 Delta=-2.36D-03
|
|
NORM(A)= 0.10576213D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2236060D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3079210257
|
|
DE(Corr)= -0.30271241 E(CORR)= -93.190323867 Delta=-6.27D-03
|
|
NORM(A)= 0.10635854D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.9508417D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3069001496
|
|
DE(Corr)= -0.30797934 E(CORR)= -93.195590799 Delta=-5.27D-03
|
|
NORM(A)= 0.10626378D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.9221661D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3071829416
|
|
DE(Corr)= -0.30686319 E(CORR)= -93.194474649 Delta= 1.12D-03
|
|
NORM(A)= 0.10630171D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2184560D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3071780322
|
|
DE(Corr)= -0.30718401 E(CORR)= -93.194795472 Delta=-3.21D-04
|
|
NORM(A)= 0.10630186D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.4670875D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3071845662
|
|
DE(Corr)= -0.30718619 E(CORR)= -93.194797651 Delta=-2.18D-06
|
|
NORM(A)= 0.10630192D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.1312620D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3071841849
|
|
DE(Corr)= -0.30718349 E(CORR)= -93.194794944 Delta= 2.71D-06
|
|
NORM(A)= 0.10630191D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.1404523D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3071838587
|
|
DE(Corr)= -0.30718404 E(CORR)= -93.194795502 Delta=-5.58D-07
|
|
NORM(A)= 0.10630189D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2796809D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3071841007
|
|
DE(Corr)= -0.30718404 E(CORR)= -93.194795495 Delta= 6.51D-09
|
|
NORM(A)= 0.10630190D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.0822549D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3071840566
|
|
DE(Corr)= -0.30718405 E(CORR)= -93.194795512 Delta=-1.72D-08
|
|
NORM(A)= 0.10630189D+01
|
|
CI/CC converged in 12 iterations to DelEn=-1.72D-08 Conv= 1.00D-07 ErrA1= 3.08D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.42D-02
|
|
Time for triples= 27.33 seconds.
|
|
T4(CCSD)= -0.14055245D-01
|
|
T5(CCSD)= 0.65149179D-03
|
|
CCSD(T)= -0.93208199266D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 15:59:01 2019, MaxMem= 33554432 cpu: 34.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI)
|
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
(SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204
|
|
Alpha occ. eigenvalues -- -0.49732 -0.49732
|
|
Alpha virt. eigenvalues -- 0.02889 0.08247 0.08426 0.08426 0.15716
|
|
Alpha virt. eigenvalues -- 0.16076 0.16076 0.18186 0.24580 0.24580
|
|
Alpha virt. eigenvalues -- 0.27049 0.33917 0.41436 0.41436 0.43166
|
|
Alpha virt. eigenvalues -- 0.43166 0.49799 0.57366 0.65350 0.65350
|
|
Alpha virt. eigenvalues -- 0.76387 0.82076 0.82076 0.82172 0.82172
|
|
Alpha virt. eigenvalues -- 0.87170 1.00042 1.00042 1.09538 1.30377
|
|
Alpha virt. eigenvalues -- 1.51936 1.58999 1.58999 1.63563 1.63563
|
|
Alpha virt. eigenvalues -- 1.68625 1.68625 1.90259 2.22571 2.22571
|
|
Alpha virt. eigenvalues -- 2.34366 2.58240 2.58240 2.62348 2.96553
|
|
Alpha virt. eigenvalues -- 2.96553 3.42044 3.73980
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204
|
|
1 1 C 1S 0.00026 0.99743 -0.14459 -0.12403 0.05697
|
|
2 2S 0.00021 0.02064 0.28089 0.25351 -0.13689
|
|
3 3S 0.00511 -0.01355 0.26470 0.09195 -0.19473
|
|
4 4S 0.00247 -0.00497 0.09286 -0.08151 -0.14116
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00026 -0.00054 0.21626 -0.33146 -0.26818
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01209 0.00582 -0.06747 -0.04016 -0.05775
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00078 0.00191 -0.00458 0.00307 -0.01254
|
|
14 8D 0 -0.00151 0.00263 0.02703 0.00766 0.00015
|
|
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 0.00228 -0.00267 -0.01697 -0.01035 -0.00657
|
|
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 0.99757 -0.00104 -0.17858 0.06860 -0.10389
|
|
25 2S 0.01821 -0.00026 0.36361 -0.15833 0.22929
|
|
26 3S -0.01839 -0.00052 0.32036 -0.13125 0.46010
|
|
27 4S -0.00491 -0.00078 -0.07851 0.04498 0.21481
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00291 -0.00013 -0.19030 -0.01446 0.50540
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00587 0.00239 -0.02039 -0.05206 0.21603
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00099 -0.00019 0.03129 -0.01137 -0.01639
|
|
37 8D 0 0.00100 0.00038 0.02679 -0.00138 -0.02755
|
|
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 -0.00103 -0.00127 -0.01914 0.01951 0.01385
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00098 -0.00121 0.03976 0.40629 0.11550
|
|
48 2S 0.00828 0.01431 -0.13943 0.20028 0.10928
|
|
49 3S 0.00001 0.00221 -0.01845 0.02467 0.02173
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00041 -0.00159 0.01061 0.03958 0.00320
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00319 0.00363 -0.05406 0.04618 0.02189
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.49732 -0.49732 0.02889 0.08247 0.08426
|
|
1 1 C 1S 0.00000 0.00000 -0.02614 0.01196 0.00000
|
|
2 2S 0.00000 0.00000 0.02463 -0.03548 0.00000
|
|
3 3S 0.00000 0.00000 0.73962 -0.63299 0.00000
|
|
4 4S 0.00000 0.00000 3.71409 -4.58688 0.00000
|
|
5 5PX 0.40053 0.00000 0.00000 0.00000 0.05111
|
|
6 5PY 0.00000 0.40053 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.05622 0.01336 0.00000
|
|
8 6PX 0.20573 0.00000 0.00000 0.00000 -0.01856
|
|
9 6PY 0.00000 0.20573 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.31147 -1.22077 0.00000
|
|
11 7PX 0.01221 0.00000 0.00000 0.00000 1.62850
|
|
12 7PY 0.00000 0.01221 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.72080 -2.54483 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00324 -0.01220 0.00000
|
|
15 8D+1 0.04019 0.00000 0.00000 0.00000 -0.03258
|
|
16 8D-1 0.00000 0.04019 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 0.12288 -0.16393 0.00000
|
|
20 9D+1 -0.02770 0.00000 0.00000 0.00000 -0.07020
|
|
21 9D-1 0.00000 -0.02770 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 -0.00262 -0.03722 0.00000
|
|
25 2S 0.00000 0.00000 0.01064 0.04601 0.00000
|
|
26 3S 0.00000 0.00000 -0.05636 0.93286 0.00000
|
|
27 4S 0.00000 0.00000 -0.80307 5.72033 0.00000
|
|
28 5PX 0.43014 0.00000 0.00000 0.00000 -0.17999
|
|
29 5PY 0.00000 0.43014 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.02376 0.01654 0.00000
|
|
31 6PX 0.29795 0.00000 0.00000 0.00000 -0.06610
|
|
32 6PY 0.00000 0.29795 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.03459 -0.46465 0.00000
|
|
34 7PX 0.03237 0.00000 0.00000 0.00000 -0.86697
|
|
35 7PY 0.00000 0.03237 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.48786 -0.88768 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00193 0.01156 0.00000
|
|
38 8D+1 -0.03680 0.00000 0.00000 0.00000 -0.00171
|
|
39 8D-1 0.00000 -0.03680 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 -0.01391 0.05268 0.00000
|
|
43 9D+1 -0.02602 0.00000 0.00000 0.00000 -0.00895
|
|
44 9D-1 0.00000 -0.02602 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.01489 0.06663 0.00000
|
|
48 2S 0.00000 0.00000 -1.10893 -0.98659 0.00000
|
|
49 3S 0.00000 0.00000 -3.24206 -0.43661 0.00000
|
|
50 4PX 0.01733 0.00000 0.00000 0.00000 0.01562
|
|
51 4PY 0.00000 0.01733 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00622 0.00382 0.00000
|
|
53 5PX -0.01922 0.00000 0.00000 0.00000 -0.04997
|
|
54 5PY 0.00000 -0.01922 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -0.25515 -0.38469 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.08426 0.15716 0.16076 0.16076 0.18186
|
|
1 1 C 1S 0.00000 0.02688 0.00000 0.00000 0.02548
|
|
2 2S 0.00000 -0.20505 0.00000 0.00000 0.02230
|
|
3 3S 0.00000 1.85129 0.00000 0.00000 0.87280
|
|
4 4S 0.00000 9.78091 0.00000 0.00000 3.86007
|
|
5 5PX 0.00000 0.00000 -0.31253 0.00000 0.00000
|
|
6 5PY 0.05111 0.00000 0.00000 -0.31253 0.00000
|
|
7 5PZ 0.00000 0.11676 0.00000 0.00000 0.12955
|
|
8 6PX 0.00000 0.00000 -0.67805 0.00000 0.00000
|
|
9 6PY -0.01856 0.00000 0.00000 -0.67805 0.00000
|
|
10 6PZ 0.00000 -0.67568 0.00000 0.00000 0.71133
|
|
11 7PX 0.00000 0.00000 -0.03066 0.00000 0.00000
|
|
12 7PY 1.62850 0.00000 0.00000 -0.03066 0.00000
|
|
13 7PZ 0.00000 -2.18081 0.00000 0.00000 -0.51637
|
|
14 8D 0 0.00000 -0.00919 0.00000 0.00000 0.05529
|
|
15 8D+1 0.00000 0.00000 0.02200 0.00000 0.00000
|
|
16 8D-1 -0.03258 0.00000 0.00000 0.02200 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 0.47985 0.00000 0.00000 -0.21944
|
|
20 9D+1 0.00000 0.00000 -0.41126 0.00000 0.00000
|
|
21 9D-1 -0.07020 0.00000 0.00000 -0.41126 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 0.00614 0.00000 0.00000 -0.00298
|
|
25 2S 0.00000 0.00437 0.00000 0.00000 0.04109
|
|
26 3S 0.00000 -0.40286 0.00000 0.00000 -0.20334
|
|
27 4S 0.00000 -2.89211 0.00000 0.00000 -3.40863
|
|
28 5PX 0.00000 0.00000 0.16080 0.00000 0.00000
|
|
29 5PY -0.17999 0.00000 0.00000 0.16080 0.00000
|
|
30 5PZ 0.00000 -0.01160 0.00000 0.00000 -0.11772
|
|
31 6PX 0.00000 0.00000 0.48134 0.00000 0.00000
|
|
32 6PY -0.06610 0.00000 0.00000 0.48134 0.00000
|
|
33 6PZ 0.00000 0.09298 0.00000 0.00000 0.23458
|
|
34 7PX 0.00000 0.00000 1.11786 0.00000 0.00000
|
|
35 7PY -0.86697 0.00000 0.00000 1.11786 0.00000
|
|
36 7PZ 0.00000 1.33596 0.00000 0.00000 2.62406
|
|
37 8D 0 0.00000 -0.00048 0.00000 0.00000 0.02368
|
|
38 8D+1 0.00000 0.00000 0.03030 0.00000 0.00000
|
|
39 8D-1 -0.00171 0.00000 0.00000 0.03030 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 -0.03700 0.00000 0.00000 -0.19374
|
|
43 9D+1 0.00000 0.00000 -0.16138 0.00000 0.00000
|
|
44 9D-1 -0.00895 0.00000 0.00000 -0.16138 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.09823 0.00000 0.00000 0.11695
|
|
48 2S 0.00000 -3.75929 0.00000 0.00000 0.98752
|
|
49 3S 0.00000 -4.86030 0.00000 0.00000 -1.28615
|
|
50 4PX 0.00000 0.00000 -0.01841 0.00000 0.00000
|
|
51 4PY 0.01562 0.00000 0.00000 -0.01841 0.00000
|
|
52 4PZ 0.00000 -0.03035 0.00000 0.00000 -0.02653
|
|
53 5PX 0.00000 0.00000 -0.53387 0.00000 0.00000
|
|
54 5PY -0.04997 0.00000 0.00000 -0.53387 0.00000
|
|
55 5PZ 0.00000 -0.86751 0.00000 0.00000 -0.14570
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.24580 0.24580 0.27049 0.33917 0.41436
|
|
1 1 C 1S 0.00000 0.00000 -0.05388 0.05212 0.00000
|
|
2 2S 0.00000 0.00000 0.11849 -0.08929 0.00000
|
|
3 3S 0.00000 0.00000 -0.64185 -1.65160 0.00000
|
|
4 4S 0.00000 0.00000 -1.90726 -9.79590 0.00000
|
|
5 5PX 0.20112 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.20112 0.00000 0.00000 -0.26646
|
|
7 5PZ 0.00000 0.00000 -0.13452 0.06384 0.00000
|
|
8 6PX -0.02253 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.02253 0.00000 0.00000 -1.10062
|
|
10 6PZ 0.00000 0.00000 -1.92504 -3.31605 0.00000
|
|
11 7PX -1.58906 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -1.58906 0.00000 0.00000 -0.86625
|
|
13 7PZ 0.00000 0.00000 -3.31666 -0.34836 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.08890 -0.08923 0.00000
|
|
15 8D+1 -0.04122 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.04122 0.00000 0.00000 -0.01283
|
|
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 -0.51623 -0.81265 0.00000
|
|
20 9D+1 -0.57906 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.57906 0.00000 0.00000 1.05279
|
|
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 0.05319 0.02104 0.00000
|
|
25 2S 0.00000 0.00000 -0.19451 -0.17896 0.00000
|
|
26 3S 0.00000 0.00000 1.06432 2.18573 0.00000
|
|
27 4S 0.00000 0.00000 5.80663 10.34569 0.00000
|
|
28 5PX -0.34127 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.34127 0.00000 0.00000 0.14082
|
|
30 5PZ 0.00000 0.00000 0.05573 -0.11149 0.00000
|
|
31 6PX -0.16636 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 -0.16636 0.00000 0.00000 -0.25662
|
|
33 6PZ 0.00000 0.00000 -0.73323 -1.39012 0.00000
|
|
34 7PX 2.10304 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 2.10304 0.00000 0.00000 0.45893
|
|
36 7PZ 0.00000 0.00000 0.59244 -2.93376 0.00000
|
|
37 8D 0 0.00000 0.00000 0.02264 0.01741 0.00000
|
|
38 8D+1 0.02277 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.02277 0.00000 0.00000 0.01198
|
|
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 -0.01020 0.10903 0.00000
|
|
43 9D+1 -0.24401 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.24401 0.00000 0.00000 0.19542
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.17473 0.11121 0.00000
|
|
48 2S 0.00000 0.00000 -2.15534 -1.59813 0.00000
|
|
49 3S 0.00000 0.00000 -1.47176 1.45755 0.00000
|
|
50 4PX -0.00058 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 -0.00058 0.00000 0.00000 -0.02419
|
|
52 4PZ 0.00000 0.00000 0.01621 0.05128 0.00000
|
|
53 5PX -0.04592 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 -0.04592 0.00000 0.00000 2.45747
|
|
55 5PZ 0.00000 0.00000 0.04071 -1.92142 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.41436 0.43166 0.43166 0.49799 0.57366
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.09045 -0.07878
|
|
2 2S 0.00000 0.00000 0.00000 0.15292 0.12559
|
|
3 3S 0.00000 0.00000 0.00000 -6.39577 9.48774
|
|
4 4S 0.00000 0.00000 0.00000 -6.25200 5.09700
|
|
5 5PX -0.26646 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.07640 -0.12917
|
|
8 6PX -1.10062 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 4.25309 -2.36101
|
|
11 7PX -0.86625 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 2.64133 0.42821
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.05658 0.00501
|
|
15 8D+1 -0.01283 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 -0.02835 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.02835 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -1.40340 -0.97547
|
|
20 9D+1 1.05279 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 1.02113 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 1.02113 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.00000 0.00000 0.01415 0.02373
|
|
25 2S 0.00000 0.00000 0.00000 -0.01488 -0.05689
|
|
26 3S 0.00000 0.00000 0.00000 0.11401 0.53320
|
|
27 4S 0.00000 0.00000 0.00000 -1.21778 -4.66233
|
|
28 5PX 0.14082 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.12889 0.20915
|
|
31 6PX -0.25662 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.43085 1.07698
|
|
34 7PX 0.45893 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.25290 1.08564
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.01843 -0.01043
|
|
38 8D+1 0.01198 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 0.02708 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.02708 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.02070 -0.44851
|
|
43 9D+1 0.19542 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 -0.02023 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.02023 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.15552 -0.25345
|
|
48 2S 0.00000 0.00000 0.00000 11.66418 -7.73008
|
|
49 3S 0.00000 0.00000 0.00000 3.20597 -1.06135
|
|
50 4PX -0.02419 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.02271 0.01519
|
|
53 5PX 2.45747 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 3.00830 -4.65355
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.65350 0.65350 0.76387 0.82076 0.82076
|
|
1 1 C 1S 0.00000 0.00000 -0.09205 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.13191 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.06270 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -4.50715 0.00000 0.00000
|
|
5 5PX 0.00000 -0.31887 0.00000 0.00000 0.00000
|
|
6 5PY -0.31887 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.21548 0.00000 0.00000
|
|
8 6PX 0.00000 2.16782 0.00000 0.00000 0.00000
|
|
9 6PY 2.16782 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -4.59472 0.00000 0.00000
|
|
11 7PX 0.00000 0.10184 0.00000 0.00000 0.00000
|
|
12 7PY 0.10184 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.15380 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.13817 0.00000 0.00000
|
|
15 8D+1 0.00000 0.03717 0.00000 0.00000 0.00000
|
|
16 8D-1 0.03717 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.02876
|
|
18 8D-2 0.00000 0.00000 0.00000 0.02876 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.92163 0.00000 0.00000
|
|
20 9D+1 0.00000 2.86362 0.00000 0.00000 0.00000
|
|
21 9D-1 2.86362 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.76935
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.76935 0.00000
|
|
24 2 N 1S 0.00000 0.00000 -0.03364 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.16412 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 4.04341 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 5.37017 0.00000 0.00000
|
|
28 5PX 0.00000 -0.19999 0.00000 0.00000 0.00000
|
|
29 5PY -0.19999 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.04470 0.00000 0.00000
|
|
31 6PX 0.00000 -2.34466 0.00000 0.00000 0.00000
|
|
32 6PY -2.34466 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -1.32025 0.00000 0.00000
|
|
34 7PX 0.00000 -1.05603 0.00000 0.00000 0.00000
|
|
35 7PY -1.05603 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -2.03195 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.04245 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.02081 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.02081 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.04116
|
|
41 8D-2 0.00000 0.00000 0.00000 -0.04116 0.00000
|
|
42 9D 0 0.00000 0.00000 1.02965 0.00000 0.00000
|
|
43 9D+1 0.00000 0.98141 0.00000 0.00000 0.00000
|
|
44 9D-1 0.98141 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 1.27540
|
|
46 9D-2 0.00000 0.00000 0.00000 1.27540 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.23311 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -2.92985 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.79949 0.00000 0.00000
|
|
50 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000
|
|
51 4PY -0.00454 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.07650 0.00000 0.00000
|
|
53 5PX 0.00000 1.27705 0.00000 0.00000 0.00000
|
|
54 5PY 1.27705 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -1.67862 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.82172 0.82172 0.87170 1.00042 1.00042
|
|
1 1 C 1S 0.00000 0.00000 -0.08661 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.16005 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.82335 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.71980 0.00000 0.00000
|
|
5 5PX 0.00000 0.53460 0.00000 0.00000 0.78325
|
|
6 5PY 0.53460 0.00000 0.00000 0.78325 0.00000
|
|
7 5PZ 0.00000 0.00000 0.12132 0.00000 0.00000
|
|
8 6PX 0.00000 -2.26231 0.00000 0.00000 0.06926
|
|
9 6PY -2.26231 0.00000 0.00000 0.06926 0.00000
|
|
10 6PZ 0.00000 0.00000 11.48461 0.00000 0.00000
|
|
11 7PX 0.00000 -0.26099 0.00000 0.00000 0.58216
|
|
12 7PY -0.26099 0.00000 0.00000 0.58216 0.00000
|
|
13 7PZ 0.00000 0.00000 1.86972 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.07120 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.05106 0.00000 0.00000 -0.14401
|
|
16 8D-1 -0.05106 0.00000 0.00000 -0.14401 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 3.49149 0.00000 0.00000
|
|
20 9D+1 0.00000 2.11109 0.00000 0.00000 0.84224
|
|
21 9D-1 2.11109 0.00000 0.00000 0.84224 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 0.16037 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -0.00187 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -10.29282 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -6.11103 0.00000 0.00000
|
|
28 5PX 0.00000 -0.10242 0.00000 0.00000 -0.44749
|
|
29 5PY -0.10242 0.00000 0.00000 -0.44749 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.01531 0.00000 0.00000
|
|
31 6PX 0.00000 -0.73116 0.00000 0.00000 -0.13579
|
|
32 6PY -0.73116 0.00000 0.00000 -0.13579 0.00000
|
|
33 6PZ 0.00000 0.00000 2.73369 0.00000 0.00000
|
|
34 7PX 0.00000 0.39366 0.00000 0.00000 -0.88637
|
|
35 7PY 0.39366 0.00000 0.00000 -0.88637 0.00000
|
|
36 7PZ 0.00000 0.00000 0.15477 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.04266 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.02486 0.00000 0.00000 -0.06630
|
|
39 8D-1 -0.02486 0.00000 0.00000 -0.06630 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 0.49478 0.00000 0.00000
|
|
43 9D+1 0.00000 -0.66047 0.00000 0.00000 1.11261
|
|
44 9D-1 -0.66047 0.00000 0.00000 1.11261 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.39352 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 10.59628 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.57963 0.00000 0.00000
|
|
50 4PX 0.00000 -0.00734 0.00000 0.00000 0.08716
|
|
51 4PY -0.00734 0.00000 0.00000 0.08716 0.00000
|
|
52 4PZ 0.00000 0.00000 0.06716 0.00000 0.00000
|
|
53 5PX 0.00000 2.48240 0.00000 0.00000 0.38604
|
|
54 5PY 2.48240 0.00000 0.00000 0.38604 0.00000
|
|
55 5PZ 0.00000 0.00000 4.61562 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.09538 1.30377 1.51936 1.58999 1.58999
|
|
1 1 C 1S 0.00488 0.06726 -0.04549 0.00000 0.00000
|
|
2 2S -0.55088 0.34708 0.25827 0.00000 0.00000
|
|
3 3S 7.47635 -5.13872 -12.48666 0.00000 0.00000
|
|
4 4S 4.82541 -2.72772 -5.20985 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.56731
|
|
6 5PY 0.00000 0.00000 0.00000 -0.56731 0.00000
|
|
7 5PZ 0.48121 -0.80542 -0.44655 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -1.70545
|
|
9 6PY 0.00000 0.00000 0.00000 -1.70545 0.00000
|
|
10 6PZ 3.32692 5.35466 7.47320 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.28063
|
|
12 7PY 0.00000 0.00000 0.00000 0.28063 0.00000
|
|
13 7PZ 0.45803 1.78573 0.42427 0.00000 0.00000
|
|
14 8D 0 0.55391 0.44376 0.01065 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.70196
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.70196 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 -0.27411 -0.82455 0.22700 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -1.13147
|
|
21 9D-1 0.00000 0.00000 0.00000 -1.13147 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 0.06047 -0.03405 -0.01223 0.00000 0.00000
|
|
25 2S -0.15162 0.12229 0.21259 0.00000 0.00000
|
|
26 3S -3.93639 -1.39965 -2.31038 0.00000 0.00000
|
|
27 4S -6.38580 -1.43515 3.45633 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.40110
|
|
29 5PY 0.00000 0.00000 0.00000 -0.40110 0.00000
|
|
30 5PZ -0.08766 -0.61808 0.73542 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 2.57044
|
|
32 6PY 0.00000 0.00000 0.00000 2.57044 0.00000
|
|
33 6PZ 2.95944 0.86423 -2.24398 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.06610
|
|
35 7PY 0.00000 0.00000 0.00000 0.06610 0.00000
|
|
36 7PZ 1.45927 -0.48580 -0.94140 0.00000 0.00000
|
|
37 8D 0 -0.08957 -0.18461 -0.00874 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.05857
|
|
39 8D-1 0.00000 0.00000 0.00000 0.05857 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 0.01551 0.67387 1.49979 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -1.46728
|
|
44 9D-1 0.00000 0.00000 0.00000 -1.46728 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.77833 0.07101 1.13327 0.00000 0.00000
|
|
48 2S -1.38415 8.72781 12.59765 0.00000 0.00000
|
|
49 3S -0.44578 1.58172 1.21839 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.53491
|
|
51 4PY 0.00000 0.00000 0.00000 0.53491 0.00000
|
|
52 4PZ -0.47711 0.20443 0.01707 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.72116
|
|
54 5PY 0.00000 0.00000 0.00000 -0.72116 0.00000
|
|
55 5PZ -0.68128 1.93112 4.51539 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.63563 1.63563 1.68625 1.68625 1.90259
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.18873
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.35224
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.59317
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.00283
|
|
5 5PX 0.00000 0.00000 -0.31948 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.31948 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.68156
|
|
8 6PX 0.00000 0.00000 -1.33277 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -1.33277 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.61570
|
|
11 7PX 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.01015 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.80780
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.25045
|
|
15 8D+1 0.00000 0.00000 0.34477 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.34477 0.00000
|
|
17 8D+2 1.13664 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 1.13664 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -2.00407
|
|
20 9D+1 0.00000 0.00000 -2.94898 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -2.94898 0.00000
|
|
22 9D+2 -0.47856 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.47856 0.00000 0.00000 0.00000
|
|
24 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.04715
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.07532
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 1.06206
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -1.97723
|
|
28 5PX 0.00000 0.00000 -0.98367 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 -0.98367 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.13094
|
|
31 6PX 0.00000 0.00000 3.52706 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 3.52706 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 1.84088
|
|
34 7PX 0.00000 0.00000 0.36413 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.36413 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.64819
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.39633
|
|
38 8D+1 0.00000 0.00000 -0.05157 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.05157 0.00000
|
|
40 8D+2 0.13114 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.13114 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -1.53023
|
|
43 9D+1 0.00000 0.00000 -1.05004 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -1.05004 0.00000
|
|
45 9D+2 -0.16391 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 -0.16391 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.56940
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 3.78819
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.79026
|
|
50 4PX 0.00000 0.00000 -0.44303 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.44303 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.26219
|
|
53 5PX 0.00000 0.00000 -1.39275 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -1.39275 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.36285
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.22571 2.22571 2.34366 2.58240 2.58240
|
|
1 1 C 1S 0.00000 0.00000 0.12945 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 1.66236 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -10.04187 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -4.36090 0.00000 0.00000
|
|
5 5PX 0.00000 -0.05760 0.00000 0.00000 0.00000
|
|
6 5PY -0.05760 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.50308 0.00000 0.00000
|
|
8 6PX 0.00000 1.54998 0.00000 0.00000 0.00000
|
|
9 6PY 1.54998 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -7.80545 0.00000 0.00000
|
|
11 7PX 0.00000 0.26560 0.00000 0.00000 0.00000
|
|
12 7PY 0.26560 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.16908 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.48133 0.00000 0.00000
|
|
15 8D+1 0.00000 0.99153 0.00000 0.00000 0.00000
|
|
16 8D-1 0.99153 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.26309
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.26309 0.00000
|
|
19 9D 0 0.00000 0.00000 -3.41890 0.00000 0.00000
|
|
20 9D+1 0.00000 0.63050 0.00000 0.00000 0.00000
|
|
21 9D-1 0.63050 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.31972
|
|
23 9D-2 0.00000 0.00000 0.00000 0.31972 0.00000
|
|
24 2 N 1S 0.00000 0.00000 -0.10360 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 -1.86737 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 13.38338 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 4.28278 0.00000 0.00000
|
|
28 5PX 0.00000 -0.06846 0.00000 0.00000 0.00000
|
|
29 5PY -0.06846 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.25177 0.00000 0.00000
|
|
31 6PX 0.00000 -1.44187 0.00000 0.00000 0.00000
|
|
32 6PY -1.44187 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -3.12944 0.00000 0.00000
|
|
34 7PX 0.00000 -0.48861 0.00000 0.00000 0.00000
|
|
35 7PY -0.48861 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.74989 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.24497 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.42489 0.00000 0.00000 0.00000
|
|
39 8D-1 -0.42489 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 1.19082
|
|
41 8D-2 0.00000 0.00000 0.00000 1.19082 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.09454 0.00000 0.00000
|
|
43 9D+1 0.00000 1.12856 0.00000 0.00000 0.00000
|
|
44 9D-1 1.12856 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.70479
|
|
46 9D-2 0.00000 0.00000 0.00000 -0.70479 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.73082 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -1.07447 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.80962 0.00000 0.00000
|
|
50 4PX 0.00000 1.03663 0.00000 0.00000 0.00000
|
|
51 4PY 1.03663 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 -0.47378 0.00000 0.00000
|
|
53 5PX 0.00000 -0.37128 0.00000 0.00000 0.00000
|
|
54 5PY -0.37128 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 -1.03064 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.62348 2.96553 2.96553 3.42044 3.73980
|
|
1 1 C 1S -0.09974 0.00000 0.00000 -0.11789 -0.21901
|
|
2 2S -1.45031 0.00000 0.00000 -1.74825 -0.26457
|
|
3 3S -3.53263 0.00000 0.00000 -5.12470 7.06564
|
|
4 4S -2.31158 0.00000 0.00000 -1.81417 1.94448
|
|
5 5PX 0.00000 0.00000 0.26369 0.00000 0.00000
|
|
6 5PY 0.00000 0.26369 0.00000 0.00000 0.00000
|
|
7 5PZ 0.71255 0.00000 0.00000 -1.41420 -0.32978
|
|
8 6PX 0.00000 0.00000 -0.05148 0.00000 0.00000
|
|
9 6PY 0.00000 -0.05148 0.00000 0.00000 0.00000
|
|
10 6PZ -5.99274 0.00000 0.00000 -7.18178 -2.21421
|
|
11 7PX 0.00000 0.00000 -0.11878 0.00000 0.00000
|
|
12 7PY 0.00000 -0.11878 0.00000 0.00000 0.00000
|
|
13 7PZ -0.33803 0.00000 0.00000 -1.09868 -0.56920
|
|
14 8D 0 -0.35715 0.00000 0.00000 -0.85046 2.52529
|
|
15 8D+1 0.00000 0.00000 1.08802 0.00000 0.00000
|
|
16 8D-1 0.00000 1.08802 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 -1.03989 0.00000 0.00000 -1.07291 0.83255
|
|
20 9D+1 0.00000 0.00000 -0.22804 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.22804 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 -0.09255 0.00000 0.00000 -0.14048 -0.12368
|
|
25 2S -1.73391 0.00000 0.00000 -1.17861 -1.68086
|
|
26 3S 8.36080 0.00000 0.00000 10.43361 -0.43358
|
|
27 4S 3.94056 0.00000 0.00000 4.44941 -0.35537
|
|
28 5PX 0.00000 0.00000 -0.25808 0.00000 0.00000
|
|
29 5PY 0.00000 -0.25808 0.00000 0.00000 0.00000
|
|
30 5PZ 0.26735 0.00000 0.00000 -0.55109 1.13288
|
|
31 6PX 0.00000 0.00000 -0.21297 0.00000 0.00000
|
|
32 6PY 0.00000 -0.21297 0.00000 0.00000 0.00000
|
|
33 6PZ -3.35021 0.00000 0.00000 -4.43962 -0.29727
|
|
34 7PX 0.00000 0.00000 0.28404 0.00000 0.00000
|
|
35 7PY 0.00000 0.28404 0.00000 0.00000 0.00000
|
|
36 7PZ -0.99033 0.00000 0.00000 -0.48017 0.22624
|
|
37 8D 0 -0.15254 0.00000 0.00000 1.44997 -0.25225
|
|
38 8D+1 0.00000 0.00000 1.29199 0.00000 0.00000
|
|
39 8D-1 0.00000 1.29199 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 0.75220 0.00000 0.00000 0.18113 0.38823
|
|
43 9D+1 0.00000 0.00000 -0.37477 0.00000 0.00000
|
|
44 9D-1 0.00000 -0.37477 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.80319 0.00000 0.00000 0.31888 -2.71952
|
|
48 2S -3.89952 0.00000 0.00000 -4.43640 -5.58129
|
|
49 3S 0.07848 0.00000 0.00000 -0.37775 -0.67241
|
|
50 4PX 0.00000 0.00000 0.54784 0.00000 0.00000
|
|
51 4PY 0.00000 0.54784 0.00000 0.00000 0.00000
|
|
52 4PZ 1.35356 0.00000 0.00000 0.17041 -1.35840
|
|
53 5PX 0.00000 0.00000 -0.20830 0.00000 0.00000
|
|
54 5PY 0.00000 -0.20830 0.00000 0.00000 0.00000
|
|
55 5PZ -1.87794 0.00000 0.00000 -1.39647 -1.52263
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03441
|
|
2 2S -0.05927 0.16233
|
|
3 3S -0.07428 0.12404 0.11665
|
|
4 4S -0.01632 0.02464 0.04465 0.03522
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16043
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00597 0.01342 0.07900 0.08496 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08240
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01725 -0.02110 -0.01032 0.00516 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00489
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00147 0.00125 0.00149 0.00109 0.00000
|
|
14 8D 0 -0.00223 0.00957 0.00779 0.00185 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01610
|
|
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 0.00071 -0.00655 -0.00412 0.00021 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01110
|
|
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 0.01061 -0.01836 -0.01562 -0.00504 0.00000
|
|
25 2S -0.02013 0.03061 0.03714 0.01435 0.00000
|
|
26 3S -0.00436 -0.00629 -0.01695 -0.02454 0.00000
|
|
27 4S 0.01723 -0.04007 -0.05849 -0.04129 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17228
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05797 -0.12631 -0.15013 -0.08784 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11934
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.02410 -0.04845 -0.05225 -0.02814 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01297
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00424 0.00815 0.01044 0.00615 0.00000
|
|
37 8D 0 -0.00489 0.01096 0.01233 0.00649 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01474
|
|
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 -0.00013 -0.00235 -0.00596 -0.00532 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01042
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.05077 0.09833 0.02541 -0.04572 0.00000
|
|
48 2S 0.01583 -0.00306 -0.03993 -0.04475 0.00000
|
|
49 3S 0.00305 -0.00186 -0.00688 -0.00680 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00694
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ -0.00785 0.01254 0.00585 -0.00268 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00770
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00696 -0.00640 -0.01436 -0.01188 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16043
|
|
7 5PZ 0.00000 0.22856
|
|
8 6PX 0.00000 0.00000 0.04233
|
|
9 6PY 0.08240 0.00000 0.00000 0.04233
|
|
10 6PZ 0.00000 0.01420 0.00000 0.00000 0.00968
|
|
11 7PX 0.00000 0.00000 0.00251 0.00000 0.00000
|
|
12 7PY 0.00489 0.00000 0.00000 0.00251 0.00000
|
|
13 7PZ 0.00000 0.00135 0.00000 0.00000 0.00093
|
|
14 8D 0 0.00000 0.00326 0.00000 0.00000 -0.00214
|
|
15 8D+1 0.00000 0.00000 0.00827 0.00000 0.00000
|
|
16 8D-1 0.01610 0.00000 0.00000 0.00827 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 0.00152 0.00000 0.00000 0.00195
|
|
20 9D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
|
|
21 9D-1 -0.01110 0.00000 0.00000 -0.00570 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 -0.03376 0.00000 0.00000 0.02735
|
|
25 2S 0.00000 0.06962 0.00000 0.00000 -0.03120
|
|
26 3S 0.00000 -0.01060 0.00000 0.00000 -0.04314
|
|
27 4S 0.00000 -0.08950 0.00000 0.00000 -0.00898
|
|
28 5PX 0.00000 0.00000 0.08849 0.00000 0.00000
|
|
29 5PY 0.17228 0.00000 0.00000 0.08849 0.00000
|
|
30 5PZ 0.00000 -0.17190 0.00000 0.00000 -0.01580
|
|
31 6PX 0.00000 0.00000 0.06130 0.00000 0.00000
|
|
32 6PY 0.11934 0.00000 0.00000 0.06130 0.00000
|
|
33 6PZ 0.00000 -0.04509 0.00000 0.00000 -0.00892
|
|
34 7PX 0.00000 0.00000 0.00666 0.00000 0.00000
|
|
35 7PY 0.01297 0.00000 0.00000 0.00666 0.00000
|
|
36 7PZ 0.00000 0.01493 0.00000 0.00000 -0.00070
|
|
37 8D 0 0.00000 0.01364 0.00000 0.00000 -0.00015
|
|
38 8D+1 0.00000 0.00000 -0.00757 0.00000 0.00000
|
|
39 8D-1 -0.01474 0.00000 0.00000 -0.00757 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 -0.01432 0.00000 0.00000 -0.00031
|
|
43 9D+1 0.00000 0.00000 -0.00535 0.00000 0.00000
|
|
44 9D-1 -0.01042 0.00000 0.00000 -0.00535 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.15705 0.00000 0.00000 -0.02567
|
|
48 2S 0.00000 -0.12585 0.00000 0.00000 -0.00476
|
|
49 3S 0.00000 -0.01800 0.00000 0.00000 -0.00099
|
|
50 4PX 0.00000 0.00000 0.00356 0.00000 0.00000
|
|
51 4PY 0.00694 0.00000 0.00000 0.00356 0.00000
|
|
52 4PZ 0.00000 -0.01168 0.00000 0.00000 -0.00249
|
|
53 5PX 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
54 5PY -0.00770 0.00000 0.00000 -0.00395 0.00000
|
|
55 5PZ 0.00000 -0.03287 0.00000 0.00000 0.00059
|
|
11 12 13 14 15
|
|
11 7PX 0.00015
|
|
12 7PY 0.00000 0.00015
|
|
13 7PZ 0.00000 0.00000 0.00019
|
|
14 8D 0 0.00000 0.00000 -0.00010 0.00080
|
|
15 8D+1 0.00049 0.00000 0.00000 0.00000 0.00162
|
|
16 8D-1 0.00000 0.00049 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 0.00012 -0.00055 0.00000
|
|
20 9D+1 -0.00034 0.00000 0.00000 0.00000 -0.00111
|
|
21 9D-1 0.00000 -0.00034 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 0.00311 -0.00583 0.00000
|
|
25 2S 0.00000 0.00000 -0.00501 0.00862 0.00000
|
|
26 3S 0.00000 0.00000 -0.00765 0.00775 0.00000
|
|
27 4S 0.00000 0.00000 -0.00220 -0.00174 0.00000
|
|
28 5PX 0.00525 0.00000 0.00000 0.00000 0.01729
|
|
29 5PY 0.00000 0.00525 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00551 -0.00517 0.00000
|
|
31 6PX 0.00364 0.00000 0.00000 0.00000 0.01197
|
|
32 6PY 0.00000 0.00364 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00277 -0.00092 0.00000
|
|
34 7PX 0.00040 0.00000 0.00000 0.00000 0.00130
|
|
35 7PY 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00003 0.00075 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00022 0.00071 0.00000
|
|
38 8D+1 -0.00045 0.00000 0.00000 0.00000 -0.00148
|
|
39 8D-1 0.00000 -0.00045 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 -0.00003 -0.00037 0.00000
|
|
43 9D+1 -0.00032 0.00000 0.00000 0.00000 -0.00105
|
|
44 9D-1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.00038 0.00420 0.00000
|
|
48 2S 0.00000 0.00000 -0.00008 -0.00219 0.00000
|
|
49 3S 0.00000 0.00000 -0.00011 -0.00030 0.00000
|
|
50 4PX 0.00021 0.00000 0.00000 0.00000 0.00070
|
|
51 4PY 0.00000 0.00021 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00003 0.00059 0.00000
|
|
53 5PX -0.00023 0.00000 0.00000 0.00000 -0.00077
|
|
54 5PY 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00012 -0.00110 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00162
|
|
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 0.00045
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
21 9D-1 -0.00111 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 0.00528 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00600 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00714 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00055 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01192
|
|
29 5PY 0.01729 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00825
|
|
32 6PY 0.01197 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00090
|
|
35 7PY 0.00130 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
39 8D-1 -0.00148 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 0.00072
|
|
44 9D-1 -0.00105 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.00563 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
51 4PY 0.00070 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
54 5PY -0.00077 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00077
|
|
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 -0.08145 0.21019
|
|
26 3S 0.00000 0.00000 0.00000 -0.13236 0.24243
|
|
27 4S 0.00000 0.00000 0.00000 -0.01010 0.01349
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.01192 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02242 0.04892
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00825 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.01652 0.05047
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00090 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00368 0.00944
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00102 0.00366
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00102 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 0.00229 -0.00689
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00072 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00975 -0.02337
|
|
48 2S 0.00000 0.00000 0.00000 0.03554 -0.05720
|
|
49 3S 0.00000 0.00000 0.00000 0.00274 -0.00563
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY -0.00048 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00090 -0.00167
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.01373 -0.02189
|
|
26 27 28 29 30
|
|
26 3S 0.33189
|
|
27 4S 0.06787 0.05436
|
|
28 5PX 0.00000 0.00000 0.18502
|
|
29 5PY 0.00000 0.00000 0.00000 0.18502
|
|
30 5PZ 0.17352 0.12287 0.00000 0.00000 0.29186
|
|
31 6PX 0.00000 0.00000 0.12816 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.12816 0.00000
|
|
33 6PZ 0.09959 0.04563 0.00000 0.00000 0.11380
|
|
34 7PX 0.00000 0.00000 0.01392 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.01392 0.00000
|
|
36 7PZ 0.00396 -0.00649 0.00000 0.00000 -0.01408
|
|
37 8D 0 -0.00393 -0.00809 0.00000 0.00000 -0.01901
|
|
38 8D+1 0.00000 0.00000 -0.01583 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.01583 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 -0.00230 0.00536 0.00000 0.00000 0.01036
|
|
43 9D+1 0.00000 0.00000 -0.01119 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.01119 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.01253 0.03996 0.00000 0.00000 0.04493
|
|
48 2S -0.02083 0.04338 0.00000 0.00000 0.07884
|
|
49 3S 0.00085 0.00723 0.00000 0.00000 0.01414
|
|
50 4PX 0.00000 0.00000 0.00745 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00745 0.00000
|
|
52 4PZ -0.00033 0.00164 0.00000 0.00000 -0.00097
|
|
53 5PX 0.00000 0.00000 -0.00827 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00827 0.00000
|
|
55 5PZ -0.01337 0.01101 0.00000 0.00000 0.02067
|
|
31 32 33 34 35
|
|
31 6PX 0.08878
|
|
32 6PY 0.00000 0.08878
|
|
33 6PZ 0.00000 0.00000 0.04983
|
|
34 7PX 0.00964 0.00000 0.00000 0.00105
|
|
35 7PY 0.00000 0.00964 0.00000 0.00000 0.00105
|
|
36 7PZ 0.00000 0.00000 -0.00358 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00642 0.00000 0.00000
|
|
38 8D+1 -0.01097 0.00000 0.00000 -0.00119 0.00000
|
|
39 8D-1 0.00000 -0.01097 0.00000 0.00000 -0.00119
|
|
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 0.00236 0.00000 0.00000
|
|
43 9D+1 -0.00775 0.00000 0.00000 -0.00084 0.00000
|
|
44 9D-1 0.00000 -0.00775 0.00000 0.00000 -0.00084
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00299 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.01611 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00379 0.00000 0.00000
|
|
50 4PX 0.00516 0.00000 0.00000 0.00056 0.00000
|
|
51 4PY 0.00000 0.00516 0.00000 0.00000 0.00056
|
|
52 4PZ 0.00000 0.00000 -0.00159 0.00000 0.00000
|
|
53 5PX -0.00573 0.00000 0.00000 -0.00062 0.00000
|
|
54 5PY 0.00000 -0.00573 0.00000 0.00000 -0.00062
|
|
55 5PZ 0.00000 0.00000 0.00345 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00138
|
|
37 8D 0 0.00131 0.00148
|
|
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 -0.00105 -0.00092 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00527 -0.00268 0.00000 0.00000 0.00000
|
|
48 2S -0.00843 -0.00701 0.00000 0.00000 0.00000
|
|
49 3S -0.00121 -0.00113 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00064 0.00000
|
|
52 4PZ -0.00017 0.00014 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
55 5PZ -0.00257 -0.00211 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00094
|
|
43 9D+1 0.00000 0.00000 0.00068
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00068
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00876 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00806 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
52 4PZ 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
55 5PZ 0.00000 0.00223 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.18000
|
|
48 2S 0.00000 0.08844 0.07177
|
|
49 3S 0.00000 0.01180 0.00992 0.00143
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.01688 0.00678 0.00085 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.01914 0.01926 0.00262 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00030
|
|
52 4PZ 0.00000 0.00169
|
|
53 5PX 0.00000 0.00000 0.00037
|
|
54 5PY -0.00033 0.00000 0.00000 0.00037
|
|
55 5PZ 0.00000 0.00132 0.00000 0.00000 0.00556
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03441
|
|
2 2S -0.05927 0.16233
|
|
3 3S -0.07428 0.12404 0.11665
|
|
4 4S -0.01632 0.02464 0.04465 0.03522
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16043
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00597 0.01342 0.07900 0.08496 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08240
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.01725 -0.02110 -0.01032 0.00516 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00489
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00147 0.00125 0.00149 0.00109 0.00000
|
|
14 8D 0 -0.00223 0.00957 0.00779 0.00185 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01610
|
|
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 0.00071 -0.00655 -0.00412 0.00021 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01110
|
|
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 0.01061 -0.01836 -0.01562 -0.00504 0.00000
|
|
25 2S -0.02013 0.03061 0.03714 0.01435 0.00000
|
|
26 3S -0.00436 -0.00629 -0.01695 -0.02454 0.00000
|
|
27 4S 0.01723 -0.04007 -0.05849 -0.04129 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17228
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05797 -0.12631 -0.15013 -0.08784 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11934
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.02410 -0.04845 -0.05225 -0.02814 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01297
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ -0.00424 0.00815 0.01044 0.00615 0.00000
|
|
37 8D 0 -0.00489 0.01096 0.01233 0.00649 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01474
|
|
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 -0.00013 -0.00235 -0.00596 -0.00532 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01042
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.05077 0.09833 0.02541 -0.04572 0.00000
|
|
48 2S 0.01583 -0.00306 -0.03993 -0.04475 0.00000
|
|
49 3S 0.00305 -0.00186 -0.00688 -0.00680 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00694
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ -0.00785 0.01254 0.00585 -0.00268 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00770
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00696 -0.00640 -0.01436 -0.01188 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.16043
|
|
7 5PZ 0.00000 0.22856
|
|
8 6PX 0.00000 0.00000 0.04233
|
|
9 6PY 0.08240 0.00000 0.00000 0.04233
|
|
10 6PZ 0.00000 0.01420 0.00000 0.00000 0.00968
|
|
11 7PX 0.00000 0.00000 0.00251 0.00000 0.00000
|
|
12 7PY 0.00489 0.00000 0.00000 0.00251 0.00000
|
|
13 7PZ 0.00000 0.00135 0.00000 0.00000 0.00093
|
|
14 8D 0 0.00000 0.00326 0.00000 0.00000 -0.00214
|
|
15 8D+1 0.00000 0.00000 0.00827 0.00000 0.00000
|
|
16 8D-1 0.01610 0.00000 0.00000 0.00827 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 0.00152 0.00000 0.00000 0.00195
|
|
20 9D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
|
|
21 9D-1 -0.01110 0.00000 0.00000 -0.00570 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 -0.03376 0.00000 0.00000 0.02735
|
|
25 2S 0.00000 0.06962 0.00000 0.00000 -0.03120
|
|
26 3S 0.00000 -0.01060 0.00000 0.00000 -0.04314
|
|
27 4S 0.00000 -0.08950 0.00000 0.00000 -0.00898
|
|
28 5PX 0.00000 0.00000 0.08849 0.00000 0.00000
|
|
29 5PY 0.17228 0.00000 0.00000 0.08849 0.00000
|
|
30 5PZ 0.00000 -0.17190 0.00000 0.00000 -0.01580
|
|
31 6PX 0.00000 0.00000 0.06130 0.00000 0.00000
|
|
32 6PY 0.11934 0.00000 0.00000 0.06130 0.00000
|
|
33 6PZ 0.00000 -0.04509 0.00000 0.00000 -0.00892
|
|
34 7PX 0.00000 0.00000 0.00666 0.00000 0.00000
|
|
35 7PY 0.01297 0.00000 0.00000 0.00666 0.00000
|
|
36 7PZ 0.00000 0.01493 0.00000 0.00000 -0.00070
|
|
37 8D 0 0.00000 0.01364 0.00000 0.00000 -0.00015
|
|
38 8D+1 0.00000 0.00000 -0.00757 0.00000 0.00000
|
|
39 8D-1 -0.01474 0.00000 0.00000 -0.00757 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 -0.01432 0.00000 0.00000 -0.00031
|
|
43 9D+1 0.00000 0.00000 -0.00535 0.00000 0.00000
|
|
44 9D-1 -0.01042 0.00000 0.00000 -0.00535 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.15705 0.00000 0.00000 -0.02567
|
|
48 2S 0.00000 -0.12585 0.00000 0.00000 -0.00476
|
|
49 3S 0.00000 -0.01800 0.00000 0.00000 -0.00099
|
|
50 4PX 0.00000 0.00000 0.00356 0.00000 0.00000
|
|
51 4PY 0.00694 0.00000 0.00000 0.00356 0.00000
|
|
52 4PZ 0.00000 -0.01168 0.00000 0.00000 -0.00249
|
|
53 5PX 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
54 5PY -0.00770 0.00000 0.00000 -0.00395 0.00000
|
|
55 5PZ 0.00000 -0.03287 0.00000 0.00000 0.00059
|
|
11 12 13 14 15
|
|
11 7PX 0.00015
|
|
12 7PY 0.00000 0.00015
|
|
13 7PZ 0.00000 0.00000 0.00019
|
|
14 8D 0 0.00000 0.00000 -0.00010 0.00080
|
|
15 8D+1 0.00049 0.00000 0.00000 0.00000 0.00162
|
|
16 8D-1 0.00000 0.00049 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 0.00012 -0.00055 0.00000
|
|
20 9D+1 -0.00034 0.00000 0.00000 0.00000 -0.00111
|
|
21 9D-1 0.00000 -0.00034 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 0.00311 -0.00583 0.00000
|
|
25 2S 0.00000 0.00000 -0.00501 0.00862 0.00000
|
|
26 3S 0.00000 0.00000 -0.00765 0.00775 0.00000
|
|
27 4S 0.00000 0.00000 -0.00220 -0.00174 0.00000
|
|
28 5PX 0.00525 0.00000 0.00000 0.00000 0.01729
|
|
29 5PY 0.00000 0.00525 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00551 -0.00517 0.00000
|
|
31 6PX 0.00364 0.00000 0.00000 0.00000 0.01197
|
|
32 6PY 0.00000 0.00364 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00277 -0.00092 0.00000
|
|
34 7PX 0.00040 0.00000 0.00000 0.00000 0.00130
|
|
35 7PY 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00003 0.00075 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00022 0.00071 0.00000
|
|
38 8D+1 -0.00045 0.00000 0.00000 0.00000 -0.00148
|
|
39 8D-1 0.00000 -0.00045 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 -0.00003 -0.00037 0.00000
|
|
43 9D+1 -0.00032 0.00000 0.00000 0.00000 -0.00105
|
|
44 9D-1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.00038 0.00420 0.00000
|
|
48 2S 0.00000 0.00000 -0.00008 -0.00219 0.00000
|
|
49 3S 0.00000 0.00000 -0.00011 -0.00030 0.00000
|
|
50 4PX 0.00021 0.00000 0.00000 0.00000 0.00070
|
|
51 4PY 0.00000 0.00021 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00003 0.00059 0.00000
|
|
53 5PX -0.00023 0.00000 0.00000 0.00000 -0.00077
|
|
54 5PY 0.00000 -0.00023 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00012 -0.00110 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00162
|
|
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 0.00045
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
21 9D-1 -0.00111 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 0.00528 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00600 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00714 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00055 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.01192
|
|
29 5PY 0.01729 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00825
|
|
32 6PY 0.01197 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00090
|
|
35 7PY 0.00130 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
39 8D-1 -0.00148 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 0.00072
|
|
44 9D-1 -0.00105 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.00563 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
51 4PY 0.00070 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
54 5PY -0.00077 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00077
|
|
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 -0.08145 0.21019
|
|
26 3S 0.00000 0.00000 0.00000 -0.13236 0.24243
|
|
27 4S 0.00000 0.00000 0.00000 -0.01010 0.01349
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.01192 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.02242 0.04892
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY -0.00825 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.01652 0.05047
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY -0.00090 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00368 0.00944
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.00102 0.00366
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00102 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 0.00229 -0.00689
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00072 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00975 -0.02337
|
|
48 2S 0.00000 0.00000 0.00000 0.03554 -0.05720
|
|
49 3S 0.00000 0.00000 0.00000 0.00274 -0.00563
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY -0.00048 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00090 -0.00167
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY 0.00053 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.01373 -0.02189
|
|
26 27 28 29 30
|
|
26 3S 0.33189
|
|
27 4S 0.06787 0.05436
|
|
28 5PX 0.00000 0.00000 0.18502
|
|
29 5PY 0.00000 0.00000 0.00000 0.18502
|
|
30 5PZ 0.17352 0.12287 0.00000 0.00000 0.29186
|
|
31 6PX 0.00000 0.00000 0.12816 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.12816 0.00000
|
|
33 6PZ 0.09959 0.04563 0.00000 0.00000 0.11380
|
|
34 7PX 0.00000 0.00000 0.01392 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.01392 0.00000
|
|
36 7PZ 0.00396 -0.00649 0.00000 0.00000 -0.01408
|
|
37 8D 0 -0.00393 -0.00809 0.00000 0.00000 -0.01901
|
|
38 8D+1 0.00000 0.00000 -0.01583 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 -0.01583 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 -0.00230 0.00536 0.00000 0.00000 0.01036
|
|
43 9D+1 0.00000 0.00000 -0.01119 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 -0.01119 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.01253 0.03996 0.00000 0.00000 0.04493
|
|
48 2S -0.02083 0.04338 0.00000 0.00000 0.07884
|
|
49 3S 0.00085 0.00723 0.00000 0.00000 0.01414
|
|
50 4PX 0.00000 0.00000 0.00745 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00745 0.00000
|
|
52 4PZ -0.00033 0.00164 0.00000 0.00000 -0.00097
|
|
53 5PX 0.00000 0.00000 -0.00827 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00827 0.00000
|
|
55 5PZ -0.01337 0.01101 0.00000 0.00000 0.02067
|
|
31 32 33 34 35
|
|
31 6PX 0.08878
|
|
32 6PY 0.00000 0.08878
|
|
33 6PZ 0.00000 0.00000 0.04983
|
|
34 7PX 0.00964 0.00000 0.00000 0.00105
|
|
35 7PY 0.00000 0.00964 0.00000 0.00000 0.00105
|
|
36 7PZ 0.00000 0.00000 -0.00358 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00642 0.00000 0.00000
|
|
38 8D+1 -0.01097 0.00000 0.00000 -0.00119 0.00000
|
|
39 8D-1 0.00000 -0.01097 0.00000 0.00000 -0.00119
|
|
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 0.00236 0.00000 0.00000
|
|
43 9D+1 -0.00775 0.00000 0.00000 -0.00084 0.00000
|
|
44 9D-1 0.00000 -0.00775 0.00000 0.00000 -0.00084
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00299 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.01611 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00379 0.00000 0.00000
|
|
50 4PX 0.00516 0.00000 0.00000 0.00056 0.00000
|
|
51 4PY 0.00000 0.00516 0.00000 0.00000 0.00056
|
|
52 4PZ 0.00000 0.00000 -0.00159 0.00000 0.00000
|
|
53 5PX -0.00573 0.00000 0.00000 -0.00062 0.00000
|
|
54 5PY 0.00000 -0.00573 0.00000 0.00000 -0.00062
|
|
55 5PZ 0.00000 0.00000 0.00345 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00138
|
|
37 8D 0 0.00131 0.00148
|
|
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 -0.00105 -0.00092 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00527 -0.00268 0.00000 0.00000 0.00000
|
|
48 2S -0.00843 -0.00701 0.00000 0.00000 0.00000
|
|
49 3S -0.00121 -0.00113 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00064 0.00000
|
|
52 4PZ -0.00017 0.00014 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
55 5PZ -0.00257 -0.00211 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00094
|
|
43 9D+1 0.00000 0.00000 0.00068
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00068
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00876 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00806 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
52 4PZ 0.00000 0.00061 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
55 5PZ 0.00000 0.00223 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.18000
|
|
48 2S 0.00000 0.08844 0.07177
|
|
49 3S 0.00000 0.01180 0.00992 0.00143
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.01688 0.00678 0.00085 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.01914 0.01926 0.00262 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00030
|
|
52 4PZ 0.00000 0.00169
|
|
53 5PX 0.00000 0.00000 0.00037
|
|
54 5PY -0.00033 0.00000 0.00000 0.00037
|
|
55 5PZ 0.00000 0.00132 0.00000 0.00000 0.00556
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06881
|
|
2 2S -0.02444 0.32466
|
|
3 3S -0.02668 0.19857 0.23330
|
|
4 4S -0.00243 0.02094 0.06850 0.07045
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.32085
|
|
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 0.08747
|
|
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 0.00149
|
|
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 -0.00132 -0.00214 -0.00047 0.00000
|
|
25 2S -0.00102 0.01563 0.02753 0.00787 0.00000
|
|
26 3S -0.00072 -0.00544 -0.02132 -0.02684 0.00000
|
|
27 4S 0.00234 -0.03091 -0.08036 -0.07185 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.04954
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00579 0.07334 0.05577 0.00786 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.07559
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00777 0.05927 0.05693 0.01123 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00439
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00056 -0.00564 -0.01075 -0.00509 0.00000
|
|
37 8D 0 -0.00117 0.00613 0.00199 0.00008 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00846
|
|
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 -0.00005 -0.00233 -0.00314 -0.00041 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00999
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00574 0.06968 0.02385 -0.03127 0.00000
|
|
48 2S 0.00291 -0.00294 -0.05949 -0.06611 0.00000
|
|
49 3S 0.00029 -0.00105 -0.00771 -0.01216 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00328
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ -0.00171 0.01042 0.00286 -0.00031 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00486
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00193 -0.00735 -0.01698 -0.00627 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.32085
|
|
7 5PZ 0.00000 0.45711
|
|
8 6PX 0.00000 0.00000 0.08465
|
|
9 6PY 0.08747 0.00000 0.00000 0.08465
|
|
10 6PZ 0.00000 0.01508 0.00000 0.00000 0.01936
|
|
11 7PX 0.00000 0.00000 0.00301 0.00000 0.00000
|
|
12 7PY 0.00149 0.00000 0.00000 0.00301 0.00000
|
|
13 7PZ 0.00000 0.00041 0.00000 0.00000 0.00112
|
|
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 -0.00468 0.00000 0.00000 0.00618
|
|
25 2S 0.00000 0.04988 0.00000 0.00000 -0.03230
|
|
26 3S 0.00000 -0.00693 0.00000 0.00000 -0.05525
|
|
27 4S 0.00000 -0.01748 0.00000 0.00000 -0.00613
|
|
28 5PX 0.00000 0.00000 0.03716 0.00000 0.00000
|
|
29 5PY 0.04954 0.00000 0.00000 0.03716 0.00000
|
|
30 5PZ 0.00000 0.11922 0.00000 0.00000 0.00148
|
|
31 6PX 0.00000 0.00000 0.07697 0.00000 0.00000
|
|
32 6PY 0.07559 0.00000 0.00000 0.07697 0.00000
|
|
33 6PZ 0.00000 0.01489 0.00000 0.00000 -0.00170
|
|
34 7PX 0.00000 0.00000 0.00815 0.00000 0.00000
|
|
35 7PY 0.00439 0.00000 0.00000 0.00815 0.00000
|
|
36 7PZ 0.00000 0.00260 0.00000 0.00000 -0.00052
|
|
37 8D 0 0.00000 0.00671 0.00000 0.00000 0.00002
|
|
38 8D+1 0.00000 0.00000 0.00229 0.00000 0.00000
|
|
39 8D-1 0.00846 0.00000 0.00000 0.00229 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 0.00324 0.00000 0.00000 0.00021
|
|
43 9D+1 0.00000 0.00000 0.00546 0.00000 0.00000
|
|
44 9D-1 0.00999 0.00000 0.00000 0.00546 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.12763 0.00000 0.00000 0.02893
|
|
48 2S 0.00000 0.05248 0.00000 0.00000 0.00502
|
|
49 3S 0.00000 0.00121 0.00000 0.00000 0.00029
|
|
50 4PX 0.00000 0.00000 0.00213 0.00000 0.00000
|
|
51 4PY 0.00328 0.00000 0.00000 0.00213 0.00000
|
|
52 4PZ 0.00000 0.00961 0.00000 0.00000 0.00003
|
|
53 5PX 0.00000 0.00000 -0.00587 0.00000 0.00000
|
|
54 5PY -0.00486 0.00000 0.00000 -0.00587 0.00000
|
|
55 5PZ 0.00000 -0.00151 0.00000 0.00000 0.00035
|
|
11 12 13 14 15
|
|
11 7PX 0.00030
|
|
12 7PY 0.00000 0.00030
|
|
13 7PZ 0.00000 0.00000 0.00038
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00160
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00323
|
|
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 -0.00055 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
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 0.00023 -0.00178 0.00000
|
|
25 2S 0.00000 0.00000 -0.00212 0.00749 0.00000
|
|
26 3S 0.00000 0.00000 -0.00588 0.00319 0.00000
|
|
27 4S 0.00000 0.00000 -0.00200 -0.00008 0.00000
|
|
28 5PX 0.00087 0.00000 0.00000 0.00000 0.01178
|
|
29 5PY 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 -0.00058 0.00257 0.00000
|
|
31 6PX 0.00278 0.00000 0.00000 0.00000 0.00810
|
|
32 6PY 0.00000 0.00278 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 -0.00143 -0.00019 0.00000
|
|
34 7PX 0.00068 0.00000 0.00000 0.00000 0.00016
|
|
35 7PY 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00004 0.00008 0.00000
|
|
37 8D 0 0.00000 0.00000 -0.00001 0.00002 0.00000
|
|
38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00123
|
|
39 8D-1 0.00000 0.00002 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 0.00001 0.00006 0.00000
|
|
43 9D+1 0.00007 0.00000 0.00000 0.00000 0.00038
|
|
44 9D-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00018 0.00343 0.00000
|
|
48 2S 0.00000 0.00000 0.00007 -0.00034 0.00000
|
|
49 3S 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
50 4PX 0.00005 0.00000 0.00000 0.00000 -0.00065
|
|
51 4PY 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
53 5PX -0.00026 0.00000 0.00000 0.00000 0.00035
|
|
54 5PY 0.00000 -0.00026 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00010 0.00031 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00323
|
|
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 0.00090
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00153
|
|
21 9D-1 -0.00112 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 0.00113 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 -0.00534 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00720
|
|
29 5PY 0.01178 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.01037
|
|
32 6PY 0.00810 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
35 7PY 0.00016 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
39 8D-1 0.00123 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 0.00012
|
|
44 9D-1 0.00038 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 -0.00442 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
51 4PY -0.00065 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00060
|
|
54 5PY 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00153
|
|
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 2.08509
|
|
25 2S 0.00000 0.00000 0.00000 -0.03525 0.42037
|
|
26 3S 0.00000 0.00000 0.00000 -0.04811 0.38557
|
|
27 4S 0.00000 0.00000 0.00000 -0.00144 0.01082
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY -0.00720 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 -0.01037 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 -0.00050 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 -0.00008 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 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
48 2S 0.00000 0.00000 0.00000 0.00102 -0.01102
|
|
49 3S 0.00000 0.00000 0.00000 0.00014 -0.00169
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY -0.00060 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00098 -0.00942
|
|
26 27 28 29 30
|
|
26 3S 0.66378
|
|
27 4S 0.10086 0.10871
|
|
28 5PX 0.00000 0.00000 0.37004
|
|
29 5PY 0.00000 0.00000 0.00000 0.37004
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.58372
|
|
31 6PX 0.00000 0.00000 0.13384 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.13384 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11884
|
|
34 7PX 0.00000 0.00000 0.00398 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00398 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00403
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00144 0.01468 0.00000 0.00000 -0.00095
|
|
48 2S -0.00969 0.03883 0.00000 0.00000 -0.01121
|
|
49 3S 0.00055 0.00924 0.00000 0.00000 -0.00086
|
|
50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
52 4PZ -0.00004 0.00026 0.00000 0.00000 0.00002
|
|
53 5PX 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
55 5PZ -0.01084 0.00873 0.00000 0.00000 -0.00580
|
|
31 32 33 34 35
|
|
31 6PX 0.17755
|
|
32 6PY 0.00000 0.17755
|
|
33 6PZ 0.00000 0.00000 0.09967
|
|
34 7PX 0.01126 0.00000 0.00000 0.00210
|
|
35 7PY 0.00000 0.01126 0.00000 0.00000 0.00210
|
|
36 7PZ 0.00000 0.00000 -0.00418 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.01073 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
50 4PX 0.00035 0.00000 0.00000 0.00009 0.00000
|
|
51 4PY 0.00000 0.00035 0.00000 0.00000 0.00009
|
|
52 4PZ 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
53 5PX -0.00239 0.00000 0.00000 -0.00048 0.00000
|
|
54 5PY 0.00000 -0.00239 0.00000 0.00000 -0.00048
|
|
55 5PZ 0.00000 0.00000 -0.00290 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PZ 0.00276
|
|
37 8D 0 0.00000 0.00296
|
|
38 8D+1 0.00000 0.00000 0.00271
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00271
|
|
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 -0.00095 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00099 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00351 -0.00011 0.00000 0.00000 0.00000
|
|
48 2S 0.01045 -0.00067 0.00000 0.00000 0.00000
|
|
49 3S 0.00110 -0.00001 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
52 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 5PZ 0.00081 -0.00031 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8D-2 0.00000
|
|
42 9D 0 0.00000 0.00188
|
|
43 9D+1 0.00000 0.00000 0.00135
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00135
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.00413 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00414 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
50 4PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
51 4PY 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
52 4PZ 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
54 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
55 5PZ 0.00000 0.00084 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 9D-2 0.00000
|
|
47 3 H 1S 0.00000 0.36000
|
|
48 2S 0.00000 0.12114 0.14354
|
|
49 3S 0.00000 0.00717 0.01404 0.00285
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00060
|
|
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 4PY 0.00060
|
|
52 4PZ 0.00000 0.00338
|
|
53 5PX 0.00000 0.00000 0.00074
|
|
54 5PY -0.00031 0.00000 0.00000 0.00074
|
|
55 5PZ 0.00000 0.00123 0.00000 0.00000 0.01112
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99932 0.99966 0.99966 0.00000
|
|
2 2S 0.69722 0.34861 0.34861 0.00000
|
|
3 3S 0.44073 0.22037 0.22037 0.00000
|
|
4 4S -0.03628 -0.01814 -0.01814 0.00000
|
|
5 5PX 0.55620 0.27810 0.27810 0.00000
|
|
6 5PY 0.55620 0.27810 0.27810 0.00000
|
|
7 5PZ 0.82946 0.41473 0.41473 0.00000
|
|
8 6PX 0.30143 0.15071 0.15071 0.00000
|
|
9 6PY 0.30143 0.15071 0.15071 0.00000
|
|
10 6PZ -0.01784 -0.00892 -0.00892 0.00000
|
|
11 7PX 0.00900 0.00450 0.00450 0.00000
|
|
12 7PY 0.00900 0.00450 0.00450 0.00000
|
|
13 7PZ -0.00940 -0.00470 -0.00470 0.00000
|
|
14 8D 0 0.01598 0.00799 0.00799 0.00000
|
|
15 8D+1 0.02345 0.01173 0.01173 0.00000
|
|
16 8D-1 0.02345 0.01173 0.01173 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 -0.01413 -0.00707 -0.00707 0.00000
|
|
20 9D+1 -0.01784 -0.00892 -0.00892 0.00000
|
|
21 9D-1 -0.01784 -0.00892 -0.00892 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 1.99959 0.99979 0.99979 0.00000
|
|
25 2S 0.82705 0.41352 0.41352 0.00000
|
|
26 3S 0.95900 0.47950 0.47950 0.00000
|
|
27 4S 0.08412 0.04206 0.04206 0.00000
|
|
28 5PX 0.59932 0.29966 0.29966 0.00000
|
|
29 5PY 0.59932 0.29966 0.29966 0.00000
|
|
30 5PZ 0.93363 0.46682 0.46682 0.00000
|
|
31 6PX 0.47369 0.23684 0.23684 0.00000
|
|
32 6PY 0.47369 0.23684 0.23684 0.00000
|
|
33 6PZ 0.32986 0.16493 0.16493 0.00000
|
|
34 7PX 0.02983 0.01491 0.01491 0.00000
|
|
35 7PY 0.02983 0.01491 0.01491 0.00000
|
|
36 7PZ -0.00843 -0.00422 -0.00422 0.00000
|
|
37 8D 0 0.01470 0.00735 0.00735 0.00000
|
|
38 8D+1 0.01555 0.00777 0.00777 0.00000
|
|
39 8D-1 0.01555 0.00777 0.00777 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 0.00799 0.00400 0.00400 0.00000
|
|
43 9D+1 0.01815 0.00907 0.00907 0.00000
|
|
44 9D-1 0.01815 0.00907 0.00907 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.72203 0.36101 0.36101 0.00000
|
|
48 2S 0.22125 0.11063 0.11063 0.00000
|
|
49 3S 0.01236 0.00618 0.00618 0.00000
|
|
50 4PX 0.00601 0.00300 0.00300 0.00000
|
|
51 4PY 0.00601 0.00300 0.00300 0.00000
|
|
52 4PZ 0.02702 0.01351 0.01351 0.00000
|
|
53 5PX -0.01478 -0.00739 -0.00739 0.00000
|
|
54 5PY -0.01478 -0.00739 -0.00739 0.00000
|
|
55 5PZ -0.03524 -0.01762 -0.01762 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 4.862137 0.683280 0.104144
|
|
2 N 0.683280 6.721026 0.016255
|
|
3 H 0.104144 0.016255 0.809477
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 N 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.350438 0.000000
|
|
2 N -0.420562 0.000000
|
|
3 H 0.070123 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.420562 0.000000
|
|
2 N -0.420562 0.000000
|
|
Electronic spatial extent (au): <R**2>= 49.6958
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -3.2965 Tot= 3.2965
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.9833 YY= -11.9833 ZZ= -9.6015
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7939 YY= -0.7939 ZZ= 1.5878
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -8.1498 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.4493 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.4493 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -12.5442 YYYY= -12.5442 ZZZZ= -35.2467 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.1814 XXZZ= -9.2240 YYZZ= -9.2240
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.394391696004D+01 E-N=-2.652331350688D+02 KE= 9.266137766441D+01
|
|
Symmetry A1 KE= 8.730642528539D+01
|
|
Symmetry A2 KE=-6.704573872383D-52
|
|
Symmetry B1 KE= 2.677476189512D+00
|
|
Symmetry B2 KE= 2.677476189512D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.610891 22.132359
|
|
2 O -11.303111 16.023828
|
|
3 O -1.242415 2.261247
|
|
4 O -0.812557 1.285816
|
|
5 O -0.582043 1.949963
|
|
6 O -0.497316 1.338738
|
|
7 O -0.497316 1.338738
|
|
8 V 0.028889 0.078994
|
|
9 V 0.082469 0.151299
|
|
10 V 0.084263 0.249088
|
|
11 V 0.084263 0.249088
|
|
12 V 0.157163 0.274471
|
|
13 V 0.160758 0.583094
|
|
14 V 0.160758 0.583094
|
|
15 V 0.181863 0.316812
|
|
16 V 0.245799 0.854864
|
|
17 V 0.245799 0.854864
|
|
18 V 0.270489 0.699029
|
|
19 V 0.339172 0.568304
|
|
20 V 0.414361 0.723850
|
|
21 V 0.414361 0.723850
|
|
22 V 0.431659 0.523464
|
|
23 V 0.431659 0.523464
|
|
24 V 0.497988 0.798555
|
|
25 V 0.573657 1.111020
|
|
26 V 0.653503 1.010653
|
|
27 V 0.653503 1.010653
|
|
28 V 0.763873 1.218966
|
|
29 V 0.820763 0.911594
|
|
30 V 0.820763 0.911594
|
|
31 V 0.821719 1.295584
|
|
32 V 0.821719 1.295584
|
|
33 V 0.871700 1.806502
|
|
34 V 1.000425 2.100568
|
|
35 V 1.000425 2.100568
|
|
36 V 1.095375 1.963455
|
|
37 V 1.303769 3.118700
|
|
38 V 1.519358 2.717162
|
|
39 V 1.589994 2.384138
|
|
40 V 1.589994 2.384138
|
|
41 V 1.635635 2.196517
|
|
42 V 1.635635 2.196517
|
|
43 V 1.686253 3.309100
|
|
44 V 1.686253 3.309100
|
|
45 V 1.902585 3.069334
|
|
46 V 2.225713 2.864343
|
|
47 V 2.225713 2.864343
|
|
48 V 2.343656 3.452068
|
|
49 V 2.582402 3.383551
|
|
50 V 2.582402 3.383551
|
|
51 V 2.623483 4.002348
|
|
52 V 2.965534 3.861548
|
|
53 V 2.965534 3.861548
|
|
54 V 3.420444 5.252858
|
|
55 V 3.739799 6.207534
|
|
Total kinetic energy from orbitals= 9.266137766441D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 15:59:02 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H1N1\LOOS\05-Apr-
|
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
|
|
int\\G2\\0,1\C\N,1,1.15174191\X,1,1.,2,90.\H,1,1.06658792,3,90.,2,180.
|
|
,0\\Version=ES64L-G09RevD.01\State=1-SG\HF=-92.8876115\MP2=-93.1868731
|
|
\MP3=-93.1889045\PUHF=-92.8876115\PMP2-0=-93.1868731\MP4SDQ=-93.195091
|
|
\CCSD=-93.1947955\CCSD(T)=-93.2081993\RMSD=5.466e-09\PG=C*V [C*(H1C1N1
|
|
)]\\@
|
|
|
|
|
|
IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE
|
|
WOULD HAVE SCHEDULED IT FOR A LATER HOUR.
|
|
Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds.
|
|
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 15:59:02 2019.
|