2911 lines
183 KiB
Plaintext
2911 lines
183 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CN.inp
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Output=CN.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190226.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190227.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 19:07:17 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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N 1 R
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Variables:
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R 1.16945
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 12 14
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AtmWgt= 12.0000000 14.0030740
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NucSpn= 0 2
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 2.0440000
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NMagM= 0.0000000 0.4037610
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AtZNuc= 6.0000000 7.0000000
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Leave Link 101 at Tue Mar 26 19:07:18 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 1.169451
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---------------------------------------------------------------------
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Stoichiometry CN(2)
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Framework group C*V[C*(CN)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 -0.629705
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2 7 0 0.000000 0.000000 0.539747
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002
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Leave Link 202 at Tue Mar 26 19:07:18 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: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 52 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.189969085987
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0.7610000000D+00 0.1000000000D+01
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Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.019973502274
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
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0.3893000000D+03 0.2123353578D-01
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0.1100000000D+03 0.8250062241D-01
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0.3557000000D+02 0.2381388709D+00
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0.1254000000D+02 0.4425515469D+00
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0.4644000000D+01 0.3537574220D+00
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Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.019973502274
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0.3893000000D+03 -0.4898673501D-04
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0.1100000000D+03 -0.1195273230D-02
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0.3557000000D+02 -0.1034907144D-01
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0.1254000000D+02 -0.6486801896D-01
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0.4644000000D+01 -0.1715524774D+00
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0.5118000000D+00 0.1072895678D+01
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Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.019973502274
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0.1293000000D+01 0.1000000000D+01
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Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.019973502274
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0.1787000000D+00 0.1000000000D+01
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Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.019973502274
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0.2663000000D+02 0.3980721230D-01
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0.5948000000D+01 0.2490026605D+00
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0.1742000000D+01 0.8104797267D+00
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Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.019973502274
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0.5550000000D+00 0.1000000000D+01
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Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.019973502274
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0.1725000000D+00 0.1000000000D+01
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Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.019973502274
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0.1654000000D+01 0.1000000000D+01
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Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.019973502274
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0.4690000000D+00 0.1000000000D+01
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Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.019973502274
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0.1093000000D+01 0.1000000000D+01
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There are 32 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 26 symmetry adapted basis functions of A1 symmetry.
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There are 6 symmetry adapted basis functions of A2 symmetry.
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There are 14 symmetry adapted basis functions of B1 symmetry.
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There are 14 symmetry adapted basis functions of B2 symmetry.
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60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
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7 alpha electrons 6 beta electrons
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nuclear repulsion energy 19.0050186023 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 19:07:18 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= 60 RedAO= T EigKep= 3.96D-03 NBF= 26 6 14 14
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
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Leave Link 302 at Tue Mar 26 19:07:18 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 Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.21D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -92.2032730253743
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
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Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
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(PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
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(DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
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(SG)
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The electronic state of the initial guess is 2-SG.
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Leave Link 401 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3678799.
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IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
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LenX= 32648561 LenY= 32643220
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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= 1830 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= -92.1366037067088
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DIIS: error= 5.21D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -92.1366037067088 IErMin= 1 ErrMin= 5.21D-02
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ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01
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IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-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= 0.443 Goal= None Shift= 0.000
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GapD= 0.443 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=5.18D-03 MaxDP=1.74D-01 OVMax= 1.33D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -92.1562952965169 Delta-E= -0.019691589808 Rises=F Damp=F
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DIIS: error= 5.14D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -92.1562952965169 IErMin= 2 ErrMin= 5.14D-02
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ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-02 BMatP= 1.77D-01
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IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01
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Coeff-Com: 0.336D+00 0.664D+00
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Coeff-En: 0.399D+00 0.601D+00
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Coeff: 0.369D+00 0.631D+00
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Gap= 0.366 Goal= None Shift= 0.000
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RMSDP=3.23D-03 MaxDP=7.68D-02 DE=-1.97D-02 OVMax= 9.51D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -92.2047800283326 Delta-E= -0.048484731816 Rises=F Damp=F
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DIIS: error= 2.30D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -92.2047800283326 IErMin= 3 ErrMin= 2.30D-02
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ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 6.56D-02
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IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01
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Coeff-Com: -0.270D-01 0.309D+00 0.718D+00
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Coeff-En: 0.000D+00 0.870D-01 0.913D+00
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Coeff: -0.208D-01 0.258D+00 0.763D+00
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Gap= 0.380 Goal= None Shift= 0.000
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RMSDP=1.28D-03 MaxDP=4.52D-02 DE=-4.85D-02 OVMax= 3.96D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -92.2163739113688 Delta-E= -0.011593883036 Rises=F Damp=F
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DIIS: error= 2.20D-03 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -92.2163739113688 IErMin= 4 ErrMin= 2.20D-03
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ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 1.48D-02
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IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02
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Coeff-Com: -0.100D-01 0.139D-01 0.128D+00 0.868D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.983D-02 0.136D-01 0.125D+00 0.871D+00
|
|
Gap= 0.379 Goal= None Shift= 0.000
|
|
RMSDP=3.56D-04 MaxDP=8.53D-03 DE=-1.16D-02 OVMax= 4.20D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -92.2172761647138 Delta-E= -0.000902253345 Rises=F Damp=F
|
|
DIIS: error= 2.27D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -92.2172761647138 IErMin= 4 ErrMin= 2.20D-03
|
|
ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.39D-04
|
|
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02
|
|
Coeff-Com: 0.544D-02 0.217D-02-0.152D+00-0.328D+00 0.147D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.532D-02 0.212D-02-0.149D+00-0.320D+00 0.146D+01
|
|
Gap= 0.381 Goal= None Shift= 0.000
|
|
RMSDP=3.26D-04 MaxDP=6.02D-03 DE=-9.02D-04 OVMax= 6.15D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -92.2177882524975 Delta-E= -0.000512087784 Rises=F Damp=F
|
|
DIIS: error= 8.05D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -92.2177882524975 IErMin= 6 ErrMin= 8.05D-04
|
|
ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.19D-04
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03
|
|
Coeff-Com: -0.393D-02 0.192D-01 0.838D-01 0.231D-01-0.886D+00 0.176D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.389D-02 0.191D-01 0.832D-01 0.229D-01-0.878D+00 0.176D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=2.08D-04 MaxDP=4.47D-03 DE=-5.12D-04 OVMax= 3.56D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -92.2179129592055 Delta-E= -0.000124706708 Rises=F Damp=F
|
|
DIIS: error= 1.63D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -92.2179129592055 IErMin= 7 ErrMin= 1.63D-04
|
|
ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 1.47D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
|
|
Coeff-Com: -0.552D-03-0.183D-02 0.134D-01 0.581D-01-0.814D-01-0.339D+00
|
|
Coeff-Com: 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.551D-03-0.183D-02 0.134D-01 0.580D-01-0.813D-01-0.338D+00
|
|
Coeff: 0.135D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=6.31D-05 MaxDP=1.24D-03 DE=-1.25D-04 OVMax= 1.01D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -92.2179193611289 Delta-E= -0.000006401923 Rises=F Damp=F
|
|
DIIS: error= 3.60D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -92.2179193611289 IErMin= 8 ErrMin= 3.60D-05
|
|
ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 7.75D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.249D-03-0.132D-02-0.455D-02-0.459D-02 0.454D-01-0.624D-01
|
|
Coeff-Com: -0.288D-01 0.106D+01
|
|
Coeff: 0.249D-03-0.132D-02-0.455D-02-0.459D-02 0.454D-01-0.624D-01
|
|
Coeff: -0.288D-01 0.106D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=6.18D-06 MaxDP=1.73D-04 DE=-6.40D-06 OVMax= 8.53D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -92.2179193891362 Delta-E= -0.000000028007 Rises=F Damp=F
|
|
DIIS: error= 1.22D-05 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -92.2179193891362 IErMin= 9 ErrMin= 1.22D-05
|
|
ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 3.69D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.945D-05-0.126D-03 0.444D-04-0.490D-03 0.196D-02 0.528D-02
|
|
Coeff-Com: -0.304D-01 0.216D-01 0.100D+01
|
|
Coeff: 0.945D-05-0.126D-03 0.444D-04-0.490D-03 0.196D-02 0.528D-02
|
|
Coeff: -0.304D-01 0.216D-01 0.100D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-06 MaxDP=4.24D-05 DE=-2.80D-08 OVMax= 3.19D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -92.2179193947139 Delta-E= -0.000000005578 Rises=F Damp=F
|
|
DIIS: error= 3.73D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -92.2179193947139 IErMin=10 ErrMin= 3.73D-06
|
|
ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 5.00D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.804D-05-0.269D-05 0.205D-03 0.375D-03-0.149D-02 0.194D-02
|
|
Coeff-Com: 0.569D-02-0.595D-01-0.163D-01 0.107D+01
|
|
Coeff: -0.804D-05-0.269D-05 0.205D-03 0.375D-03-0.149D-02 0.194D-02
|
|
Coeff: 0.569D-02-0.595D-01-0.163D-01 0.107D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-06 MaxDP=3.00D-05 DE=-5.58D-09 OVMax= 1.30D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -92.2179193956963 Delta-E= -0.000000000982 Rises=F Damp=F
|
|
DIIS: error= 4.97D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -92.2179193956963 IErMin=11 ErrMin= 4.97D-07
|
|
ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 4.69D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.237D-06 0.884D-06-0.159D-05 0.918D-06-0.669D-04 0.882D-04
|
|
Coeff-Com: 0.137D-02-0.348D-02-0.478D-01 0.398D-01 0.101D+01
|
|
Coeff: -0.237D-06 0.884D-06-0.159D-05 0.918D-06-0.669D-04 0.882D-04
|
|
Coeff: 0.137D-02-0.348D-02-0.478D-01 0.398D-01 0.101D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=1.96D-07 MaxDP=3.81D-06 DE=-9.82D-10 OVMax= 1.96D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -92.2179193957180 Delta-E= -0.000000000022 Rises=F Damp=F
|
|
DIIS: error= 5.05D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -92.2179193957180 IErMin=12 ErrMin= 5.05D-08
|
|
ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-14 BMatP= 8.29D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.263D-06 0.545D-06-0.697D-05-0.215D-04 0.374D-04-0.478D-04
|
|
Coeff-Com: -0.347D-03 0.245D-02 0.354D-02-0.506D-01-0.336D-01 0.108D+01
|
|
Coeff: 0.263D-06 0.545D-06-0.697D-05-0.215D-04 0.374D-04-0.478D-04
|
|
Coeff: -0.347D-03 0.245D-02 0.354D-02-0.506D-01-0.336D-01 0.108D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=2.88D-08 MaxDP=7.48D-07 DE=-2.16D-11 OVMax= 2.43D-07
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -92.2179193957185 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.65D-09 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -92.2179193957185 IErMin=13 ErrMin= 8.65D-09
|
|
ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 9.32D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.135D-07 0.559D-07 0.258D-06-0.749D-07 0.443D-05-0.174D-05
|
|
Coeff-Com: -0.310D-04-0.280D-04 0.593D-03 0.118D-02-0.118D-01-0.325D-01
|
|
Coeff-Com: 0.104D+01
|
|
Coeff: -0.135D-07 0.559D-07 0.258D-06-0.749D-07 0.443D-05-0.174D-05
|
|
Coeff: -0.310D-04-0.280D-04 0.593D-03 0.118D-02-0.118D-01-0.325D-01
|
|
Coeff: 0.104D+01
|
|
Gap= 0.383 Goal= None Shift= 0.000
|
|
RMSDP=2.39D-09 MaxDP=4.88D-08 DE=-4.83D-13 OVMax= 1.86D-08
|
|
|
|
SCF Done: E(ROHF) = -92.2179193957 A.U. after 13 cycles
|
|
NFock= 13 Conv=0.24D-08 -V/T= 2.0025
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.199050968137D+01 PE=-2.540126717123D+02 EE= 5.079922403290D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Mar 26 19:07:20 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.21D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.92D-04
|
|
Largest core mixing into a valence orbital is 3.66D-05
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 4.33D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 7 NBE= 6 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54
|
|
Singles contribution to E2= -0.2705609713D-02
|
|
Leave Link 801 at Tue Mar 26 19:07:20 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33264091
|
|
LASXX= 116060 LTotXX= 116060 LenRXX= 116060
|
|
LTotAB= 124767 MaxLAS= 720650 LenRXY= 720650
|
|
NonZer= 769370 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2409574
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33264091
|
|
LASXX= 93557 LTotXX= 93557 LenRXX= 576520
|
|
LTotAB= 83367 MaxLAS= 576520 LenRXY= 83367
|
|
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2101679
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1636231579D-01 E2= -0.4495874342D-01
|
|
alpha-beta T2 = 0.8782927723D-01 E2= -0.2375507488D+00
|
|
beta-beta T2 = 0.1543264830D-01 E2= -0.3801103021D-01
|
|
ANorm= 0.1059305304D+01
|
|
E2 = -0.3232261321D+00 EUMP2 = -0.92541145527834D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.92217919396D+02 E(PMP2)= -0.92541145528D+02
|
|
Leave Link 804 at Tue Mar 26 19:07:22 2019, MaxMem= 33554432 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3622503.
|
|
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.30295491D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.1645139D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3141423024
|
|
E3= 0.61346629D-02 EROMP3= -0.92535010865D+02
|
|
E4(SDQ)= -0.11033192D-01 ROMP4(SDQ)= -0.92546044057D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.31387410 E(Corr)= -92.531793494
|
|
NORM(A)= 0.10550917D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.7918869D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3128324319
|
|
DE(Corr)= -0.30761008 E(CORR)= -92.525529481 Delta= 6.26D-03
|
|
NORM(A)= 0.10546360D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.0484379D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3194490239
|
|
DE(Corr)= -0.31095927 E(CORR)= -92.528878665 Delta=-3.35D-03
|
|
NORM(A)= 0.10600208D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.9046958D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3344318581
|
|
DE(Corr)= -0.31677988 E(CORR)= -92.534699275 Delta=-5.82D-03
|
|
NORM(A)= 0.11028248D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.0700737D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3320177637
|
|
DE(Corr)= -0.33800318 E(CORR)= -92.555922575 Delta=-2.12D-02
|
|
NORM(A)= 0.10953973D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.2961583D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3295569611
|
|
DE(Corr)= -0.33255883 E(CORR)= -92.550478222 Delta= 5.44D-03
|
|
NORM(A)= 0.10907661D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4052455D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3294429107
|
|
DE(Corr)= -0.32935449 E(CORR)= -92.547273885 Delta= 3.20D-03
|
|
NORM(A)= 0.10937913D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.7782772D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3296308403
|
|
DE(Corr)= -0.32970400 E(CORR)= -92.547623400 Delta=-3.50D-04
|
|
NORM(A)= 0.10944574D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.9254371D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3296349472
|
|
DE(Corr)= -0.32957203 E(CORR)= -92.547491425 Delta= 1.32D-04
|
|
NORM(A)= 0.10948983D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.0230730D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3295928599
|
|
DE(Corr)= -0.32962326 E(CORR)= -92.547542656 Delta=-5.12D-05
|
|
NORM(A)= 0.10947742D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.2368250D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3296218104
|
|
DE(Corr)= -0.32960719 E(CORR)= -92.547526588 Delta= 1.61D-05
|
|
NORM(A)= 0.10948246D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.9478927D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3296008737
|
|
DE(Corr)= -0.32960496 E(CORR)= -92.547524357 Delta= 2.23D-06
|
|
NORM(A)= 0.10948243D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.5787861D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3296129472
|
|
DE(Corr)= -0.32960995 E(CORR)= -92.547529341 Delta=-4.98D-06
|
|
NORM(A)= 0.10948456D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 9.2741504D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3296090520
|
|
DE(Corr)= -0.32960935 E(CORR)= -92.547528747 Delta= 5.94D-07
|
|
NORM(A)= 0.10948500D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.6348015D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3296106585
|
|
DE(Corr)= -0.32961073 E(CORR)= -92.547530123 Delta=-1.38D-06
|
|
NORM(A)= 0.10948516D+01
|
|
Iteration Nr. 16
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.3271739D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3296102455
|
|
DE(Corr)= -0.32961010 E(CORR)= -92.547529497 Delta= 6.26D-07
|
|
NORM(A)= 0.10948517D+01
|
|
Iteration Nr. 17
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 9.5616635D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3296098541
|
|
DE(Corr)= -0.32961006 E(CORR)= -92.547529456 Delta= 4.14D-08
|
|
NORM(A)= 0.10948513D+01
|
|
CI/CC converged in 17 iterations to DelEn= 4.14D-08 Conv= 1.00D-07 ErrA1= 9.56D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
BB 4 7 -0.215008D+00
|
|
Largest amplitude= 2.15D-01
|
|
Time for triples= 54.64 seconds.
|
|
T4(CCSD)= -0.23503313D-01
|
|
T5(CCSD)= 0.36510891D-02
|
|
CCSD(T)= -0.92567381680D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 19:15:16 2019, MaxMem= 33554432 cpu: 62.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
|
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
(SG)
|
|
The electronic state is 2-SG.
|
|
Alpha occ. eigenvalues -- -15.63021 -11.36792 -1.26762 -0.72836 -0.58850
|
|
Alpha occ. eigenvalues -- -0.52261 -0.52261
|
|
Alpha virt. eigenvalues -- 0.14219 0.14219 0.27084 0.38083 0.42881
|
|
Alpha virt. eigenvalues -- 0.42881 0.61177 0.70675 0.70675 0.79369
|
|
Alpha virt. eigenvalues -- 0.79369 0.81212 1.01996 1.01996 1.08682
|
|
Alpha virt. eigenvalues -- 1.40125 1.40125 1.53372 1.76980 1.76980
|
|
Alpha virt. eigenvalues -- 2.03353 2.30155 2.30155 2.51893 2.90302
|
|
Alpha virt. eigenvalues -- 2.90302 3.02005 3.02005 3.08608 3.13547
|
|
Alpha virt. eigenvalues -- 3.13547 3.22867 3.22867 3.30126 3.30126
|
|
Alpha virt. eigenvalues -- 3.44180 3.74721 3.74721 4.29142 4.30331
|
|
Alpha virt. eigenvalues -- 4.30331 4.79676 4.79676 4.96571 4.96571
|
|
Alpha virt. eigenvalues -- 5.25031 5.25031 5.42636 5.78689 5.94575
|
|
Alpha virt. eigenvalues -- 5.94575 6.44393 13.11990
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.63021 -11.36792 -1.26762 -0.72836 -0.58850
|
|
1 1 C 1S 0.00015 0.97890 -0.13580 0.11053 0.00000
|
|
2 2S 0.00084 -0.00889 0.29086 -0.28347 0.00000
|
|
3 3S 0.00045 0.04038 0.06904 -0.06939 0.00000
|
|
4 4S -0.00209 0.00226 0.08472 -0.05745 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.21730
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00039 -0.00139 0.12745 -0.06028 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28935
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00043 0.00143 0.12401 -0.04134 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.15868
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00111 -0.00009 0.02374 0.02633 0.00000
|
|
14 8D 0 -0.00008 0.00042 0.02131 -0.00977 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02121
|
|
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 -0.00012 0.00040 0.01633 0.00518 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03268
|
|
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 10F 0 -0.00045 0.00035 0.00802 -0.00413 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00941
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.97803 -0.00072 -0.17560 -0.11771 0.00000
|
|
32 2S -0.00861 0.00038 0.40092 0.32338 0.00000
|
|
33 3S 0.04188 -0.00024 0.10491 0.09065 0.00000
|
|
34 4S 0.00452 0.00037 0.12243 0.31685 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.23972
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00227 -0.00010 -0.10357 0.25246 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.31519
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00121 -0.00066 -0.10712 0.30774 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.20323
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00089 -0.00067 -0.00247 0.19964 0.00000
|
|
44 8D 0 0.00055 0.00002 0.01458 -0.01235 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01706
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00033 0.00059 0.01413 -0.01940 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03328
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00002 -0.00046 -0.00506 0.00289 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00717
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O V V V
|
|
Eigenvalues -- -0.52261 -0.52261 0.14219 0.14219 0.27084
|
|
1 1 C 1S 0.00000 0.11388 0.00000 0.00000 -0.01684
|
|
2 2S 0.00000 -0.34771 0.00000 0.00000 -0.19165
|
|
3 3S 0.00000 -0.08789 0.00000 0.00000 -0.02158
|
|
4 4S 0.00000 -0.32998 0.00000 0.00000 -4.04397
|
|
5 5PX 0.00000 0.00000 0.19704 0.00000 0.00000
|
|
6 5PY 0.21730 0.00000 0.00000 0.19704 0.00000
|
|
7 5PZ 0.00000 0.28713 0.00000 0.00000 0.03429
|
|
8 6PX 0.00000 0.00000 0.26576 0.00000 0.00000
|
|
9 6PY 0.28935 0.00000 0.00000 0.26576 0.00000
|
|
10 6PZ 0.00000 0.38339 0.00000 0.00000 -0.49833
|
|
11 7PX 0.00000 0.00000 0.83214 0.00000 0.00000
|
|
12 7PY 0.15868 0.00000 0.00000 0.83214 0.00000
|
|
13 7PZ 0.00000 0.12151 0.00000 0.00000 -2.78382
|
|
14 8D 0 0.00000 0.00046 0.00000 0.00000 0.01271
|
|
15 8D+1 0.00000 0.00000 -0.02454 0.00000 0.00000
|
|
16 8D-1 0.02121 0.00000 0.00000 -0.02454 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 -0.01749 0.00000 0.00000 -0.35351
|
|
20 9D+1 0.00000 0.00000 -0.02627 0.00000 0.00000
|
|
21 9D-1 0.03268 0.00000 0.00000 -0.02627 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 10F 0 0.00000 0.01046 0.00000 0.00000 -0.03758
|
|
25 10F+1 0.00000 0.00000 0.00429 0.00000 0.00000
|
|
26 10F-1 0.00941 0.00000 0.00000 0.00429 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.02054 0.00000 0.00000 -0.07213
|
|
32 2S 0.00000 0.03892 0.00000 0.00000 0.15793
|
|
33 3S 0.00000 0.01069 0.00000 0.00000 0.05003
|
|
34 4S 0.00000 -0.05971 0.00000 0.00000 4.52322
|
|
35 5PX 0.00000 0.00000 -0.22158 0.00000 0.00000
|
|
36 5PY 0.23972 0.00000 0.00000 -0.22158 0.00000
|
|
37 5PZ 0.00000 -0.13711 0.00000 0.00000 0.00785
|
|
38 6PX 0.00000 0.00000 -0.25369 0.00000 0.00000
|
|
39 6PY 0.31519 0.00000 0.00000 -0.25369 0.00000
|
|
40 6PZ 0.00000 -0.14746 0.00000 0.00000 -0.27190
|
|
41 7PX 0.00000 0.00000 -0.69488 0.00000 0.00000
|
|
42 7PY 0.20323 0.00000 0.00000 -0.69488 0.00000
|
|
43 7PZ 0.00000 -0.08897 0.00000 0.00000 -1.49206
|
|
44 8D 0 0.00000 0.01013 0.00000 0.00000 0.00618
|
|
45 8D+1 0.00000 0.00000 -0.00894 0.00000 0.00000
|
|
46 8D-1 -0.01706 0.00000 0.00000 -0.00894 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00903 0.00000 0.00000 0.17331
|
|
50 9D+1 0.00000 0.00000 0.01334 0.00000 0.00000
|
|
51 9D-1 -0.03328 0.00000 0.00000 0.01334 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00462 0.00000 0.00000 -0.01701
|
|
55 10F+1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
56 10F-1 0.00717 0.00000 0.00000 -0.00105 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.38083 0.42881 0.42881 0.61177 0.70675
|
|
1 1 C 1S 0.08308 0.00000 0.00000 -0.01188 0.00000
|
|
2 2S -0.39272 0.00000 0.00000 0.73441 0.00000
|
|
3 3S -0.04838 0.00000 0.00000 0.22827 0.00000
|
|
4 4S 3.07870 0.00000 0.00000 0.03065 0.00000
|
|
5 5PX 0.00000 -0.23789 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.23789 0.00000 0.11285
|
|
7 5PZ 0.10974 0.00000 0.00000 0.07646 0.00000
|
|
8 6PX 0.00000 -0.85846 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.85846 0.00000 0.03346
|
|
10 6PZ 1.21941 0.00000 0.00000 -0.04845 0.00000
|
|
11 7PX 0.00000 1.16449 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 1.16449 0.00000 -1.04426
|
|
13 7PZ -0.00513 0.00000 0.00000 -0.14532 0.00000
|
|
14 8D 0 0.05860 0.00000 0.00000 -0.00623 0.00000
|
|
15 8D+1 0.00000 -0.00511 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00511 0.00000 -0.01130
|
|
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 0.21896 0.00000 0.00000 -0.17490 0.00000
|
|
20 9D+1 0.00000 0.01104 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.01104 0.00000 -0.55783
|
|
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 10F 0 0.04321 0.00000 0.00000 -0.07175 0.00000
|
|
25 10F+1 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00014 0.00000 -0.06969
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S -0.00166 0.00000 0.00000 0.06047 0.00000
|
|
32 2S -0.18276 0.00000 0.00000 -0.04338 0.00000
|
|
33 3S -0.00353 0.00000 0.00000 0.00558 0.00000
|
|
34 4S -2.24152 0.00000 0.00000 -0.24842 0.00000
|
|
35 5PX 0.00000 0.00463 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00463 0.00000 -0.23909
|
|
37 5PZ -0.07131 0.00000 0.00000 -0.10345 0.00000
|
|
38 6PX 0.00000 -0.04573 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.04573 0.00000 -0.66287
|
|
40 6PZ 0.27722 0.00000 0.00000 -0.65497 0.00000
|
|
41 7PX 0.00000 0.06436 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.06436 0.00000 1.87652
|
|
43 7PZ 1.30405 0.00000 0.00000 1.68490 0.00000
|
|
44 8D 0 0.00585 0.00000 0.00000 0.05188 0.00000
|
|
45 8D+1 0.00000 0.01060 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.01060 0.00000 0.02823
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.30623 0.00000 0.00000 0.00970 0.00000
|
|
50 9D+1 0.00000 0.05739 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.05739 0.00000 -0.22189
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.03117 0.00000 0.00000 0.00326 0.00000
|
|
55 10F+1 0.00000 0.00166 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00166 0.00000 0.03597
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.70675 0.79369 0.79369 0.81212 1.01996
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.07898 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.13027 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.06774 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -2.36736 0.00000
|
|
5 5PX 0.11285 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.03801
|
|
7 5PZ 0.00000 0.00000 0.00000 0.19765 0.00000
|
|
8 6PX 0.03346 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.10246
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.11429 0.00000
|
|
11 7PX -1.04426 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.43559
|
|
13 7PZ 0.00000 0.00000 0.00000 -1.54297 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.04836 0.00000
|
|
15 8D+1 -0.01130 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01697
|
|
17 8D+2 0.00000 -0.02512 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.02512 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -1.14904 0.00000
|
|
20 9D+1 -0.55783 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.31430
|
|
22 9D+2 0.00000 0.93896 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.93896 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.05846 0.00000
|
|
25 10F+1 -0.06969 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.03791
|
|
27 10F+2 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.09092 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.01420 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00638 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 2.79935 0.00000
|
|
35 5PX -0.23909 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 -0.12541
|
|
37 5PZ 0.00000 0.00000 0.00000 0.24914 0.00000
|
|
38 6PX -0.66287 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.64080
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00144 0.00000
|
|
41 7PX 1.87652 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.38863
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.70763 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.01931 0.00000
|
|
45 8D+1 0.02823 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02513
|
|
47 8D+2 0.00000 0.00787 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00787 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.25790 0.00000
|
|
50 9D+1 -0.22189 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.04952
|
|
52 9D+2 0.00000 0.16499 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.16499 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00169 0.00000
|
|
55 10F+1 0.03597 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.02834
|
|
57 10F+2 0.00000 0.00323 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00323 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 1.01996 1.08682 1.40125 1.40125 1.53372
|
|
1 1 C 1S 0.00000 -0.01997 0.00000 0.00000 -0.10554
|
|
2 2S 0.00000 -0.78503 0.00000 0.00000 -0.41009
|
|
3 3S 0.00000 -0.14320 0.00000 0.00000 -0.23095
|
|
4 4S 0.00000 -5.01846 0.00000 0.00000 -0.37138
|
|
5 5PX 0.03801 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.08603 0.00000 0.00000 0.43509
|
|
8 6PX 0.10246 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.28989 0.00000 0.00000 -0.14309
|
|
11 7PX 0.43559 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -2.55769 0.00000 0.00000 0.31436
|
|
14 8D 0 0.00000 -0.06130 0.00000 0.00000 -0.20916
|
|
15 8D+1 -0.01697 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 0.01922 0.00000
|
|
18 8D-2 0.00000 0.00000 0.01922 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.90781 0.00000 0.00000 1.24178
|
|
20 9D+1 1.31430 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 -0.56290 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.56290 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.11361 0.00000 0.00000 -0.04397
|
|
25 10F+1 0.03791 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.03152 0.00000
|
|
28 10F-2 0.00000 0.00000 0.03152 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.03624 0.00000 0.00000 0.01829
|
|
32 2S 0.00000 -0.87531 0.00000 0.00000 -1.29441
|
|
33 3S 0.00000 -0.22479 0.00000 0.00000 -0.47830
|
|
34 4S 0.00000 7.36936 0.00000 0.00000 1.44852
|
|
35 5PX -0.12541 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.06634 0.00000 0.00000 0.21665
|
|
38 6PX -0.64080 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.94810 0.00000 0.00000 0.44785
|
|
41 7PX -0.38863 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -1.94965 0.00000 0.00000 -1.26884
|
|
44 8D 0 0.00000 0.00656 0.00000 0.00000 0.02740
|
|
45 8D+1 -0.02513 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 -0.02293 0.00000
|
|
48 8D-2 0.00000 0.00000 -0.02293 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.05920 0.00000 0.00000 0.60024
|
|
50 9D+1 0.04952 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 1.06513 0.00000
|
|
53 9D-2 0.00000 0.00000 1.06513 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.02835 0.00000 0.00000 -0.09311
|
|
55 10F+1 -0.02834 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.00708 0.00000
|
|
58 10F-2 0.00000 0.00000 -0.00708 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.76980 1.76980 2.03353 2.30155 2.30155
|
|
1 1 C 1S 0.00000 0.00000 0.03995 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.84349 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.05117 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.70817 0.00000 0.00000
|
|
5 5PX 0.23698 0.00000 0.00000 -1.23645 0.00000
|
|
6 5PY 0.00000 0.23698 0.00000 0.00000 -1.23645
|
|
7 5PZ 0.00000 0.00000 0.10730 0.00000 0.00000
|
|
8 6PX 0.92154 0.00000 0.00000 1.74566 0.00000
|
|
9 6PY 0.00000 0.92154 0.00000 0.00000 1.74566
|
|
10 6PZ 0.00000 0.00000 -2.68140 0.00000 0.00000
|
|
11 7PX 0.69144 0.00000 0.00000 -0.44741 0.00000
|
|
12 7PY 0.00000 0.69144 0.00000 0.00000 -0.44741
|
|
13 7PZ 0.00000 0.00000 -1.17670 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.04518 0.00000 0.00000
|
|
15 8D+1 -0.04932 0.00000 0.00000 -0.04698 0.00000
|
|
16 8D-1 0.00000 -0.04932 0.00000 0.00000 -0.04698
|
|
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 -0.86414 0.00000 0.00000
|
|
20 9D+1 1.41426 0.00000 0.00000 0.42411 0.00000
|
|
21 9D-1 0.00000 1.41426 0.00000 0.00000 0.42411
|
|
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 10F 0 0.00000 0.00000 0.01580 0.00000 0.00000
|
|
25 10F+1 0.15466 0.00000 0.00000 -0.05158 0.00000
|
|
26 10F-1 0.00000 0.15466 0.00000 0.00000 -0.05158
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 -0.00583 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.23990 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.02157 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 5.70082 0.00000 0.00000
|
|
35 5PX -0.06612 0.00000 0.00000 -0.10160 0.00000
|
|
36 5PY 0.00000 -0.06612 0.00000 0.00000 -0.10160
|
|
37 5PZ 0.00000 0.00000 -0.32200 0.00000 0.00000
|
|
38 6PX -0.41736 0.00000 0.00000 -0.15112 0.00000
|
|
39 6PY 0.00000 -0.41736 0.00000 0.00000 -0.15112
|
|
40 6PZ 0.00000 0.00000 -1.06648 0.00000 0.00000
|
|
41 7PX -1.24577 0.00000 0.00000 -0.29464 0.00000
|
|
42 7PY 0.00000 -1.24577 0.00000 0.00000 -0.29464
|
|
43 7PZ 0.00000 0.00000 -2.56014 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.03242 0.00000 0.00000
|
|
45 8D+1 -0.02139 0.00000 0.00000 0.01759 0.00000
|
|
46 8D-1 0.00000 -0.02139 0.00000 0.00000 0.01759
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 1.58488 0.00000 0.00000
|
|
50 9D+1 1.75900 0.00000 0.00000 0.44457 0.00000
|
|
51 9D-1 0.00000 1.75900 0.00000 0.00000 0.44457
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.04983 0.00000 0.00000
|
|
55 10F+1 -0.06640 0.00000 0.00000 -0.09329 0.00000
|
|
56 10F-1 0.00000 -0.06640 0.00000 0.00000 -0.09329
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 2.51893 2.90302 2.90302 3.02005 3.02005
|
|
1 1 C 1S -0.11975 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.12365 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.13647 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.35394 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -1.09094 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 1.96505 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.19387 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.14791 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 0.35637 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.35637
|
|
19 9D 0 0.70128 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 -0.07517 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.07517
|
|
24 10F 0 -0.16332 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.90274 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.90274
|
|
29 10F+3 0.00000 0.00000 0.98337 0.00000 0.00000
|
|
30 10F-3 0.00000 0.98337 0.00000 0.00000 0.00000
|
|
31 2 N 1S -0.02979 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.70513 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.24784 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -1.12096 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.16019 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.78492 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.07199 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.04514 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.05601 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.05601
|
|
49 9D 0 0.44108 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.37131 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.37131
|
|
54 10F 0 0.16150 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.19488 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.19488
|
|
59 10F+3 0.00000 0.00000 0.10623 0.00000 0.00000
|
|
60 10F-3 0.00000 0.10623 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 3.08608 3.13547 3.13547 3.22867 3.22867
|
|
1 1 C 1S -0.31185 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.04469 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.87495 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.42887 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.06120 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.06120 0.00000 0.00000
|
|
7 5PZ -0.16339 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.10468 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.10468 0.00000 0.00000
|
|
10 6PZ 1.79563 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.17832 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.17832 0.00000 0.00000
|
|
13 7PZ 0.50176 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.04212 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.99485 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.99485 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.10798 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.10798
|
|
19 9D 0 1.09154 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.82862 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.82862 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.65641 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.65641
|
|
24 10F 0 0.88634 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.25492 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.25492 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 -0.40217 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.40217
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S -0.02976 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -1.17318 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.58891 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -1.29777 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 -0.37509 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.37509 0.00000 0.00000
|
|
37 5PZ -0.60359 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.58420 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.58420 0.00000 0.00000
|
|
40 6PZ 2.05190 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.16196 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.16196 0.00000 0.00000
|
|
43 7PZ -0.29621 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.00675 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.15370 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.15370 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.02889 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.02889
|
|
49 9D 0 -0.27340 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.01954 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.01954 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.20067 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.20067
|
|
54 10F 0 -0.07100 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.25018 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.25018 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 -0.06086 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.06086
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.30126 3.30126 3.44180 3.74721 3.74721
|
|
1 1 C 1S 0.00000 0.00000 -0.23724 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.18195 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.85371 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.81907 0.00000 0.00000
|
|
5 5PX 0.00000 0.03089 0.00000 0.00000 0.34462
|
|
6 5PY 0.03089 0.00000 0.00000 0.34462 0.00000
|
|
7 5PZ 0.00000 0.00000 0.25222 0.00000 0.00000
|
|
8 6PX 0.00000 -0.31248 0.00000 0.00000 -1.33060
|
|
9 6PY -0.31248 0.00000 0.00000 -1.33060 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.02822 0.00000 0.00000
|
|
11 7PX 0.00000 -0.33912 0.00000 0.00000 -0.17814
|
|
12 7PY -0.33912 0.00000 0.00000 -0.17814 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.76431 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 1.12975 0.00000 0.00000
|
|
15 8D+1 0.00000 0.12343 0.00000 0.00000 -0.13541
|
|
16 8D-1 0.12343 0.00000 0.00000 -0.13541 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 -1.00233 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.51160 0.00000 0.00000 -1.21392
|
|
21 9D-1 -0.51160 0.00000 0.00000 -1.21392 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 10F 0 0.00000 0.00000 -0.23553 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.76720 0.00000 0.00000 -1.12532
|
|
26 10F-1 -0.76720 0.00000 0.00000 -1.12532 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.04615 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.02361 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.17464 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.92508 0.00000 0.00000
|
|
35 5PX 0.00000 0.99272 0.00000 0.00000 -0.66753
|
|
36 5PY 0.99272 0.00000 0.00000 -0.66753 0.00000
|
|
37 5PZ 0.00000 0.00000 0.05723 0.00000 0.00000
|
|
38 6PX 0.00000 -0.65483 0.00000 0.00000 1.84094
|
|
39 6PY -0.65483 0.00000 0.00000 1.84094 0.00000
|
|
40 6PZ 0.00000 0.00000 0.28328 0.00000 0.00000
|
|
41 7PX 0.00000 0.79790 0.00000 0.00000 0.28721
|
|
42 7PY 0.79790 0.00000 0.00000 0.28721 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.00784 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.29312 0.00000 0.00000
|
|
45 8D+1 0.00000 0.04640 0.00000 0.00000 0.21838
|
|
46 8D-1 0.04640 0.00000 0.00000 0.21838 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.66257 0.00000 0.00000
|
|
50 9D+1 0.00000 -0.46405 0.00000 0.00000 -1.29369
|
|
51 9D-1 -0.46405 0.00000 0.00000 -1.29369 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.05385 0.00000 0.00000
|
|
55 10F+1 0.00000 0.22704 0.00000 0.00000 -0.10289
|
|
56 10F-1 0.22704 0.00000 0.00000 -0.10289 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.29142 4.30331 4.30331 4.79676 4.79676
|
|
1 1 C 1S -0.02613 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.16326 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.03223 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.52204 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.09297 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.18833 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.24734 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.19217 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 0.21877
|
|
18 8D-2 0.00000 0.00000 0.00000 0.21877 0.00000
|
|
19 9D 0 0.35082 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 0.04380
|
|
23 9D-2 0.00000 0.00000 0.00000 0.04380 0.00000
|
|
24 10F 0 0.86650 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.49352
|
|
28 10F-2 0.00000 0.00000 0.00000 0.49352 0.00000
|
|
29 10F+3 0.00000 -0.20952 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.20952 0.00000 0.00000
|
|
31 2 N 1S -0.11579 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.90611 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.25257 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 1.31137 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.93374 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.63721 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.29482 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.17501 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.69495
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.69495 0.00000
|
|
49 9D 0 0.08611 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.14481
|
|
53 9D-2 0.00000 0.00000 0.00000 0.14481 0.00000
|
|
54 10F 0 0.52146 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.85631
|
|
58 10F-2 0.00000 0.00000 0.00000 0.85631 0.00000
|
|
59 10F+3 0.00000 0.99981 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.99981 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 4.96571 4.96571 5.25031 5.25031 5.42636
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.14437
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.57283
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.40918
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.74610
|
|
5 5PX 0.00000 0.00000 -0.04700 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.04700 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.64549
|
|
8 6PX 0.00000 0.00000 -0.55448 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.55448 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -1.16016
|
|
11 7PX 0.00000 0.00000 -0.19491 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 -0.19491 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.74929
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.82887
|
|
15 8D+1 0.00000 0.00000 -0.10797 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.10797 0.00000
|
|
17 8D+2 0.00000 0.07676 0.00000 0.00000 0.00000
|
|
18 8D-2 0.07676 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.05543
|
|
20 9D+1 0.00000 0.00000 -0.42183 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.42183 0.00000
|
|
22 9D+2 0.00000 0.23885 0.00000 0.00000 0.00000
|
|
23 9D-2 0.23885 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.23699
|
|
25 10F+1 0.00000 0.00000 0.10149 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.10149 0.00000
|
|
27 10F+2 0.00000 0.37668 0.00000 0.00000 0.00000
|
|
28 10F-2 0.37668 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.52008
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.87776
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 1.06468
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 3.51862
|
|
35 5PX 0.00000 0.00000 -0.11114 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 -0.11114 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.26127
|
|
38 6PX 0.00000 0.00000 0.24158 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.24158 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -1.55589
|
|
41 7PX 0.00000 0.00000 0.45170 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.45170 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.10538
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.76850
|
|
45 8D+1 0.00000 0.00000 1.14638 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 1.14638 0.00000
|
|
47 8D+2 0.00000 0.95369 0.00000 0.00000 0.00000
|
|
48 8D-2 0.95369 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.62868
|
|
50 9D+1 0.00000 0.00000 -1.08292 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 -1.08292 0.00000
|
|
52 9D+2 0.00000 -0.70652 0.00000 0.00000 0.00000
|
|
53 9D-2 -0.70652 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.80099
|
|
55 10F+1 0.00000 0.00000 0.49522 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.49522 0.00000
|
|
57 10F+2 0.00000 0.68657 0.00000 0.00000 0.00000
|
|
58 10F-2 0.68657 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 5.78689 5.94575 5.94575 6.44393 13.11990
|
|
1 1 C 1S -0.54334 0.00000 0.00000 -0.97930 1.42582
|
|
2 2S -2.70310 0.00000 0.00000 -3.14249 7.42579
|
|
3 3S -0.17238 0.00000 0.00000 2.02293 -1.39542
|
|
4 4S -2.24831 0.00000 0.00000 -2.61409 3.43913
|
|
5 5PX 0.00000 0.00000 0.00973 0.00000 0.00000
|
|
6 5PY 0.00000 0.00973 0.00000 0.00000 0.00000
|
|
7 5PZ -0.54762 0.00000 0.00000 0.72219 0.07443
|
|
8 6PX 0.00000 0.00000 -1.49934 0.00000 0.00000
|
|
9 6PY 0.00000 -1.49934 0.00000 0.00000 0.00000
|
|
10 6PZ -1.18809 0.00000 0.00000 -2.14328 6.70154
|
|
11 7PX 0.00000 0.00000 -0.07703 0.00000 0.00000
|
|
12 7PY 0.00000 -0.07703 0.00000 0.00000 0.00000
|
|
13 7PZ -0.92890 0.00000 0.00000 -1.36301 1.35518
|
|
14 8D 0 -0.02012 0.00000 0.00000 -0.08588 1.34306
|
|
15 8D+1 0.00000 0.00000 -1.03011 0.00000 0.00000
|
|
16 8D-1 0.00000 -1.03011 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 0.05928 0.00000 0.00000 -0.95517 2.50673
|
|
20 9D+1 0.00000 0.00000 -0.91442 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.91442 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 10F 0 0.40489 0.00000 0.00000 -0.44407 0.99005
|
|
25 10F+1 0.00000 0.00000 -1.06800 0.00000 0.00000
|
|
26 10F-1 0.00000 -1.06800 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S -0.22171 0.00000 0.00000 -0.60408 -1.50872
|
|
32 2S -0.93999 0.00000 0.00000 -1.01500 -6.71702
|
|
33 3S 0.02399 0.00000 0.00000 1.64662 1.84802
|
|
34 4S 4.97345 0.00000 0.00000 4.85947 -5.53429
|
|
35 5PX 0.00000 0.00000 -0.40714 0.00000 0.00000
|
|
36 5PY 0.00000 -0.40714 0.00000 0.00000 0.00000
|
|
37 5PZ 0.74025 0.00000 0.00000 -0.25548 -0.52132
|
|
38 6PX 0.00000 0.00000 1.60129 0.00000 0.00000
|
|
39 6PY 0.00000 1.60129 0.00000 0.00000 0.00000
|
|
40 6PZ -1.53409 0.00000 0.00000 -0.74509 5.54373
|
|
41 7PX 0.00000 0.00000 0.39520 0.00000 0.00000
|
|
42 7PY 0.00000 0.39520 0.00000 0.00000 0.00000
|
|
43 7PZ -2.20375 0.00000 0.00000 -1.59482 2.04701
|
|
44 8D 0 -0.98562 0.00000 0.00000 -0.02199 -0.59784
|
|
45 8D+1 0.00000 0.00000 -0.41446 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.41446 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 1.90699 0.00000 0.00000 0.18586 -1.83394
|
|
50 9D+1 0.00000 0.00000 -1.31625 0.00000 0.00000
|
|
51 9D-1 0.00000 -1.31625 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.66274 0.00000 0.00000 0.56954 0.50088
|
|
55 10F+1 0.00000 0.00000 1.31006 0.00000 0.00000
|
|
56 10F-1 0.00000 1.31006 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.00188
|
|
2 2S -0.11913 0.28594
|
|
3 3S 0.01247 0.06995 0.01894
|
|
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38 6PX 0.00000 0.00000 0.00000 0.00000 0.07556
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.01320 0.05082 0.01513 0.09320 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04872
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.02211 0.06011 0.01685 0.06826 0.00000
|
|
44 8D 0 -0.00078 0.00224 0.00054 -0.00273 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00409
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00071 -0.00025 -0.00019 -0.00496 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00798
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00062 -0.00127 -0.00032 0.00057 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.05746
|
|
37 5PZ 0.00000 0.09327
|
|
38 6PX 0.00000 0.00000 0.09935
|
|
39 6PY 0.07556 0.00000 0.00000 0.09935
|
|
40 6PZ 0.00000 0.10900 0.00000 0.00000 0.12793
|
|
41 7PX 0.00000 0.00000 0.06406 0.00000 0.00000
|
|
42 7PY 0.04872 0.00000 0.00000 0.06406 0.00000
|
|
43 7PZ 0.00000 0.06286 0.00000 0.00000 0.07482
|
|
44 8D 0 0.00000 -0.00602 0.00000 0.00000 -0.00686
|
|
45 8D+1 0.00000 0.00000 -0.00538 0.00000 0.00000
|
|
46 8D-1 -0.00409 0.00000 0.00000 -0.00538 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00760 0.00000 0.00000 -0.00882
|
|
50 9D+1 0.00000 0.00000 -0.01049 0.00000 0.00000
|
|
51 9D-1 -0.00798 0.00000 0.00000 -0.01049 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00189 0.00000 0.00000 0.00211
|
|
55 10F+1 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
56 10F-1 0.00172 0.00000 0.00000 0.00226 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.04130
|
|
42 7PY 0.00000 0.04130
|
|
43 7PZ 0.00000 0.00000 0.04778
|
|
44 8D 0 0.00000 0.00000 -0.00340 0.00047
|
|
45 8D+1 -0.00347 0.00000 0.00000 0.00000 0.00029
|
|
46 8D-1 0.00000 -0.00347 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00471 0.00054 0.00000
|
|
50 9D+1 -0.00676 0.00000 0.00000 0.00000 0.00057
|
|
51 9D-1 0.00000 -0.00676 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00100 -0.00016 0.00000
|
|
55 10F+1 0.00146 0.00000 0.00000 0.00000 -0.00012
|
|
56 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00029
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00066
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
51 9D-1 0.00057 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
56 10F-1 -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00111
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00006
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00005
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98891
|
|
2 2S -0.07953 0.16504
|
|
3 3S 0.02248 0.03939 0.01121
|
|
4 4S -0.01564 0.04091 0.00993 0.01049
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04722
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02533 0.05417 0.01293 0.01426 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06288
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.02001 0.04778 0.01149 0.01288 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03448
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00040 -0.00056 -0.00019 0.00050 0.00000
|
|
14 8D 0 -0.00356 0.00896 0.00217 0.00237 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00461
|
|
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 -0.00125 0.00328 0.00078 0.00109 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00710
|
|
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 10F 0 -0.00121 0.00350 0.00085 0.00092 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00204
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.01028 -0.01688 -0.00354 -0.01016 0.00000
|
|
32 2S -0.01833 0.02493 0.00525 0.01541 0.00000
|
|
33 3S -0.00445 0.00485 0.00096 0.00359 0.00000
|
|
34 4S 0.01876 -0.05421 -0.01352 -0.00784 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05209
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.04188 -0.10169 -0.02467 -0.02327 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06849
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.04792 -0.11839 -0.02877 -0.02676 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04416
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.02175 -0.05731 -0.01405 -0.01168 0.00000
|
|
44 8D 0 -0.00333 0.00774 0.00186 0.00194 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00371
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00349 0.00960 0.00234 0.00231 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00723
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00056 -0.00229 -0.00057 -0.00060 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00156
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.04722
|
|
7 5PZ 0.00000 0.01988
|
|
8 6PX 0.00000 0.00000 0.08372
|
|
9 6PY 0.06288 0.00000 0.00000 0.08372
|
|
10 6PZ 0.00000 0.01830 0.00000 0.00000 0.01709
|
|
11 7PX 0.00000 0.00000 0.04591 0.00000 0.00000
|
|
12 7PY 0.03448 0.00000 0.00000 0.04591 0.00000
|
|
13 7PZ 0.00000 0.00144 0.00000 0.00000 0.00186
|
|
14 8D 0 0.00000 0.00330 0.00000 0.00000 0.00305
|
|
15 8D+1 0.00000 0.00000 0.00614 0.00000 0.00000
|
|
16 8D-1 0.00461 0.00000 0.00000 0.00614 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 0.00177 0.00000 0.00000 0.00181
|
|
20 9D+1 0.00000 0.00000 0.00946 0.00000 0.00000
|
|
21 9D-1 0.00710 0.00000 0.00000 0.00946 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 10F 0 0.00000 0.00127 0.00000 0.00000 0.00117
|
|
25 10F+1 0.00000 0.00000 0.00272 0.00000 0.00000
|
|
26 10F-1 0.00204 0.00000 0.00000 0.00272 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.01490 0.00000 0.00000 -0.01649
|
|
32 2S 0.00000 0.03160 0.00000 0.00000 0.03635
|
|
33 3S 0.00000 0.00792 0.00000 0.00000 0.00928
|
|
34 4S 0.00000 -0.00350 0.00000 0.00000 0.00209
|
|
35 5PX 0.00000 0.00000 0.06936 0.00000 0.00000
|
|
36 5PY 0.05209 0.00000 0.00000 0.06936 0.00000
|
|
37 5PZ 0.00000 -0.02842 0.00000 0.00000 -0.02328
|
|
38 6PX 0.00000 0.00000 0.09120 0.00000 0.00000
|
|
39 6PY 0.06849 0.00000 0.00000 0.09120 0.00000
|
|
40 6PZ 0.00000 -0.03220 0.00000 0.00000 -0.02601
|
|
41 7PX 0.00000 0.00000 0.05881 0.00000 0.00000
|
|
42 7PY 0.04416 0.00000 0.00000 0.05881 0.00000
|
|
43 7PZ 0.00000 -0.01235 0.00000 0.00000 -0.00856
|
|
44 8D 0 0.00000 0.00260 0.00000 0.00000 0.00232
|
|
45 8D+1 0.00000 0.00000 -0.00494 0.00000 0.00000
|
|
46 8D-1 -0.00371 0.00000 0.00000 -0.00494 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00297 0.00000 0.00000 0.00255
|
|
50 9D+1 0.00000 0.00000 -0.00963 0.00000 0.00000
|
|
51 9D-1 -0.00723 0.00000 0.00000 -0.00963 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00082 0.00000 0.00000 -0.00075
|
|
55 10F+1 0.00000 0.00000 0.00207 0.00000 0.00000
|
|
56 10F-1 0.00156 0.00000 0.00000 0.00207 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.02518
|
|
12 7PY 0.00000 0.02518
|
|
13 7PZ 0.00000 0.00000 0.00126
|
|
14 8D 0 0.00000 0.00000 0.00025 0.00055
|
|
15 8D+1 0.00337 0.00000 0.00000 0.00000 0.00045
|
|
16 8D-1 0.00000 0.00337 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 0.00052 0.00030 0.00000
|
|
20 9D+1 0.00519 0.00000 0.00000 0.00000 0.00069
|
|
21 9D-1 0.00000 0.00519 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 10F 0 0.00000 0.00000 0.00008 0.00021 0.00000
|
|
25 10F+1 0.00149 0.00000 0.00000 0.00000 0.00020
|
|
26 10F-1 0.00000 0.00149 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 -0.00835 -0.00267 0.00000
|
|
32 2S 0.00000 0.00000 0.01804 0.00538 0.00000
|
|
33 3S 0.00000 0.00000 0.00483 0.00135 0.00000
|
|
34 4S 0.00000 0.00000 0.01124 -0.00049 0.00000
|
|
35 5PX 0.03804 0.00000 0.00000 0.00000 0.00508
|
|
36 5PY 0.00000 0.03804 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00419 -0.00467 0.00000
|
|
38 6PX 0.05002 0.00000 0.00000 0.00000 0.00668
|
|
39 6PY 0.00000 0.05002 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00556 -0.00529 0.00000
|
|
41 7PX 0.03225 0.00000 0.00000 0.00000 0.00431
|
|
42 7PY 0.00000 0.03225 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00520 -0.00200 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00002 0.00043 0.00000
|
|
45 8D+1 -0.00271 0.00000 0.00000 0.00000 -0.00036
|
|
46 8D-1 0.00000 -0.00271 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00018 0.00049 0.00000
|
|
50 9D+1 -0.00528 0.00000 0.00000 0.00000 -0.00071
|
|
51 9D-1 0.00000 -0.00528 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00004 -0.00014 0.00000
|
|
55 10F+1 0.00114 0.00000 0.00000 0.00000 0.00015
|
|
56 10F-1 0.00000 0.00114 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00045
|
|
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 0.00029
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00107
|
|
21 9D-1 0.00069 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 10F 0 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
26 10F-1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00822 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00218 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00364 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00783
|
|
36 5PY 0.00508 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00038 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01030
|
|
39 6PY 0.00668 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00664
|
|
42 7PY 0.00431 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00099 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00056
|
|
46 8D-1 -0.00036 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
51 9D-1 -0.00071 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
56 10F-1 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00107
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
26 10F-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 -0.00136 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00188 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00045 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00033 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
36 5PY 0.00783 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00187 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00297
|
|
39 6PY 0.01030 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00213 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00191
|
|
42 7PY 0.00664 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00084 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
46 8D-1 -0.00056 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
51 9D-1 -0.00109 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00009
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00226 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00297 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00191 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.00016 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.00031 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 N 1S 1.00124
|
|
32 2S -0.11688 0.26538
|
|
33 3S 0.01187 0.07102 0.02098
|
|
34 4S -0.05437 0.15151 0.04176 0.11541
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05746
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01375 0.04014 0.01193 0.06730 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07556
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.01623 0.05656 0.01671 0.08440 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04872
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.02393 0.06358 0.01780 0.06295 0.00000
|
|
44 8D 0 -0.00057 0.00185 0.00043 -0.00213 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00409
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00052 -0.00061 -0.00029 -0.00442 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00798
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00053 -0.00109 -0.00027 0.00030 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.05746
|
|
37 5PZ 0.00000 0.07447
|
|
38 6PX 0.00000 0.00000 0.09935
|
|
39 6PY 0.07556 0.00000 0.00000 0.09935
|
|
40 6PZ 0.00000 0.08878 0.00000 0.00000 0.10618
|
|
41 7PX 0.00000 0.00000 0.06406 0.00000 0.00000
|
|
42 7PY 0.04872 0.00000 0.00000 0.06406 0.00000
|
|
43 7PZ 0.00000 0.05066 0.00000 0.00000 0.06170
|
|
44 8D 0 0.00000 -0.00463 0.00000 0.00000 -0.00536
|
|
45 8D+1 0.00000 0.00000 -0.00538 0.00000 0.00000
|
|
46 8D-1 -0.00409 0.00000 0.00000 -0.00538 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00636 0.00000 0.00000 -0.00748
|
|
50 9D+1 0.00000 0.00000 -0.01049 0.00000 0.00000
|
|
51 9D-1 -0.00798 0.00000 0.00000 -0.01049 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00125 0.00000 0.00000 0.00143
|
|
55 10F+1 0.00000 0.00000 0.00226 0.00000 0.00000
|
|
56 10F-1 0.00172 0.00000 0.00000 0.00226 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.04130
|
|
42 7PY 0.00000 0.04130
|
|
43 7PZ 0.00000 0.00000 0.03986
|
|
44 8D 0 0.00000 0.00000 -0.00250 0.00037
|
|
45 8D+1 -0.00347 0.00000 0.00000 0.00000 0.00029
|
|
46 8D-1 0.00000 -0.00347 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00391 0.00045 0.00000
|
|
50 9D+1 -0.00676 0.00000 0.00000 0.00000 0.00057
|
|
51 9D-1 0.00000 -0.00676 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00059 -0.00011 0.00000
|
|
55 10F+1 0.00146 0.00000 0.00000 0.00000 -0.00012
|
|
56 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00029
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00058
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
51 9D-1 0.00057 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
56 10F-1 -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00111
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00003
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00005
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.99079
|
|
2 2S -0.02053 0.45097
|
|
3 3S 0.01807 0.08365 0.03015
|
|
4 4S -0.01016 0.16409 0.02618 0.12987
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09444
|
|
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 0.07691
|
|
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 0.01531
|
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.00128 -0.00005 -0.00085 0.00000
|
|
32 2S -0.00134 0.01340 0.00143 0.00800 0.00000
|
|
33 3S -0.00003 0.00120 0.00007 0.00090 0.00000
|
|
34 4S 0.00246 -0.04541 -0.00672 0.00274 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00217
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00033 0.02190 0.00320 0.00009 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01566
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00799 0.07967 0.01622 0.00125 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01329
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00476 0.05314 0.00967 -0.00323 0.00000
|
|
44 8D 0 -0.00009 0.00115 0.00036 0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00049
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00114 0.00535 0.00183 0.00018 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00415
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00006 0.00017 0.00015 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00063
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.09444
|
|
7 5PZ 0.00000 0.12220
|
|
8 6PX 0.00000 0.00000 0.16744
|
|
9 6PY 0.07691 0.00000 0.00000 0.16744
|
|
10 6PZ 0.00000 0.08970 0.00000 0.00000 0.18117
|
|
11 7PX 0.00000 0.00000 0.06194 0.00000 0.00000
|
|
12 7PY 0.01531 0.00000 0.00000 0.06194 0.00000
|
|
13 7PZ 0.00000 0.00838 0.00000 0.00000 0.03392
|
|
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 0.00000 -0.00042 0.00000 0.00000 -0.00450
|
|
32 2S 0.00000 0.01506 0.00000 0.00000 0.04655
|
|
33 3S 0.00000 0.00192 0.00000 0.00000 0.00870
|
|
34 4S 0.00000 -0.00343 0.00000 0.00000 -0.00808
|
|
35 5PX 0.00000 0.00000 0.01354 0.00000 0.00000
|
|
36 5PY 0.00217 0.00000 0.00000 0.01354 0.00000
|
|
37 5PZ 0.00000 0.01232 0.00000 0.00000 0.02028
|
|
38 6PX 0.00000 0.00000 0.05780 0.00000 0.00000
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|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96490 0.98309 0.98180 0.00129
|
|
2 2S 0.80747 0.49948 0.30799 0.19150
|
|
3 3S 0.18420 0.10825 0.07595 0.03230
|
|
4 4S 0.31907 0.25456 0.06451 0.19004
|
|
5 5PX 0.22304 0.11152 0.11152 0.00000
|
|
6 5PY 0.22304 0.11152 0.11152 0.00000
|
|
7 5PZ 0.28745 0.23342 0.05404 0.17938
|
|
8 6PX 0.44302 0.22151 0.22151 0.00000
|
|
9 6PY 0.44302 0.22151 0.22151 0.00000
|
|
10 6PZ 0.41400 0.34691 0.06709 0.27982
|
|
11 7PX 0.21228 0.10614 0.10614 0.00000
|
|
12 7PY 0.21228 0.10614 0.10614 0.00000
|
|
13 7PZ 0.09316 0.07144 0.02172 0.04972
|
|
14 8D 0 0.00835 0.00419 0.00416 0.00003
|
|
15 8D+1 0.00721 0.00361 0.00361 0.00000
|
|
16 8D-1 0.00721 0.00361 0.00361 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 0.01251 0.00646 0.00605 0.00041
|
|
20 9D+1 0.02428 0.01214 0.01214 0.00000
|
|
21 9D-1 0.02428 0.01214 0.01214 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 10F 0 0.00211 0.00130 0.00081 0.00049
|
|
25 10F+1 0.00386 0.00193 0.00193 0.00000
|
|
26 10F-1 0.00386 0.00193 0.00193 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 N 1S 1.96463 0.98234 0.98229 0.00005
|
|
32 2S 0.98236 0.49174 0.49062 0.00112
|
|
33 3S 0.22553 0.11306 0.11247 0.00058
|
|
34 4S 0.46547 0.23778 0.22769 0.01008
|
|
35 5PX 0.25586 0.12793 0.12793 0.00000
|
|
36 5PY 0.25586 0.12793 0.12793 0.00000
|
|
37 5PZ 0.37373 0.20639 0.16735 0.03904
|
|
38 6PX 0.49747 0.24874 0.24874 0.00000
|
|
39 6PY 0.49747 0.24874 0.24874 0.00000
|
|
40 6PZ 0.61277 0.32656 0.28621 0.04035
|
|
41 7PX 0.30798 0.15399 0.15399 0.00000
|
|
42 7PY 0.30798 0.15399 0.15399 0.00000
|
|
43 7PZ 0.26616 0.12511 0.14105 -0.01594
|
|
44 8D 0 0.00515 0.00282 0.00233 0.00048
|
|
45 8D+1 0.00354 0.00177 0.00177 0.00000
|
|
46 8D-1 0.00354 0.00177 0.00177 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00994 0.00451 0.00543 -0.00091
|
|
50 9D+1 0.01984 0.00992 0.00992 0.00000
|
|
51 9D-1 0.01984 0.00992 0.00992 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00105 0.00060 0.00044 0.00016
|
|
55 10F+1 0.00161 0.00080 0.00080 0.00000
|
|
56 10F-1 0.00161 0.00080 0.00080 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 C 4.962400 0.958207
|
|
2 N 0.958207 6.121187
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 C 0.947860 -0.022874
|
|
2 N -0.022874 0.097887
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.079393 0.924987
|
|
2 N -0.079393 0.075013
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.079393 0.924987
|
|
2 N -0.079393 0.075013
|
|
Electronic spatial extent (au): <R**2>= 39.8307
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.2630 Tot= 2.2630
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.1082 YY= -11.1082 ZZ= -10.1345
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3246 YY= -0.3246 ZZ= 0.6491
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8980 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.0413 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.0413 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.2189 YYYY= -11.2189 ZZZZ= -32.4096 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.7396 XXZZ= -7.0263 YYZZ= -7.0263
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.900501860234D+01 E-N=-2.540126716747D+02 KE= 9.199050968137D+01
|
|
Symmetry A1 KE= 8.649162563094D+01
|
|
Symmetry A2 KE= 3.114954281398D-52
|
|
Symmetry B1 KE= 2.749442025216D+00
|
|
Symmetry B2 KE= 2.749442025216D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.630205 22.131784
|
|
2 O -11.367916 16.028055
|
|
3 O -1.267625 2.241782
|
|
4 O -0.728362 2.058602
|
|
5 O -0.588504 1.374721
|
|
6 O -0.522614 1.374721
|
|
7 O -0.522614 1.571180
|
|
8 V 0.142188 1.232224
|
|
9 V 0.142188 1.232224
|
|
10 V 0.270841 0.559859
|
|
11 V 0.380828 0.995237
|
|
12 V 0.428813 1.089098
|
|
13 V 0.428813 1.089098
|
|
14 V 0.611767 1.176356
|
|
15 V 0.706748 1.552846
|
|
16 V 0.706748 1.552846
|
|
17 V 0.793691 1.099695
|
|
18 V 0.793691 1.099695
|
|
19 V 0.812118 2.229118
|
|
20 V 1.019961 1.564985
|
|
21 V 1.019961 1.564985
|
|
22 V 1.086824 2.030014
|
|
23 V 1.401249 1.750909
|
|
24 V 1.401249 1.750909
|
|
25 V 1.533724 3.480480
|
|
26 V 1.769795 2.358200
|
|
27 V 1.769795 2.358200
|
|
28 V 2.033534 3.735222
|
|
29 V 2.301555 4.927432
|
|
30 V 2.301555 4.927432
|
|
31 V 2.518934 4.755443
|
|
32 V 2.903022 3.411997
|
|
33 V 2.903022 3.411997
|
|
34 V 3.020054 3.665616
|
|
35 V 3.020054 3.665616
|
|
36 V 3.086076 5.795411
|
|
37 V 3.135472 4.637449
|
|
38 V 3.135472 4.637449
|
|
39 V 3.228665 4.365526
|
|
40 V 3.228665 4.365526
|
|
41 V 3.301262 6.189880
|
|
42 V 3.301262 6.189880
|
|
43 V 3.441798 5.376214
|
|
44 V 3.747214 5.284770
|
|
45 V 3.747214 5.284770
|
|
46 V 4.291415 6.606093
|
|
47 V 4.303308 4.976825
|
|
48 V 4.303308 4.976825
|
|
49 V 4.796764 5.970065
|
|
50 V 4.796764 5.970065
|
|
51 V 4.965708 6.342136
|
|
52 V 4.965708 6.342136
|
|
53 V 5.250307 6.883614
|
|
54 V 5.250307 6.883614
|
|
55 V 5.426359 10.036474
|
|
56 V 5.786888 9.156008
|
|
57 V 5.945748 7.264258
|
|
58 V 5.945748 7.264258
|
|
59 V 6.443933 16.091402
|
|
60 V 13.119900 31.027385
|
|
Total kinetic energy from orbitals= 9.356168988837D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.81420 915.31961 326.60879 305.31776
|
|
2 N(14) 0.03876 12.52381 4.46881 4.17749
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.455809 -0.455809 0.911617
|
|
2 Atom -0.203571 -0.203571 0.407141
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.4558 -61.165 -21.825 -20.402 0.0000 1.0000 0.0000
|
|
1 C(13) Bbb -0.4558 -61.165 -21.825 -20.402 1.0000 0.0000 0.0000
|
|
Bcc 0.9116 122.330 43.650 40.805 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.2036 -7.851 -2.802 -2.619 0.0000 1.0000 0.0000
|
|
2 N(14) Bbb -0.2036 -7.851 -2.802 -2.619 1.0000 0.0000 0.0000
|
|
Bcc 0.4071 15.703 5.603 5.238 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 19:15:16 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1N1(2)\LOOS\26-Mar-2019\
|
|
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\Ve
|
|
rsion=ES64L-G09RevD.01\State=2-SG\HF=-92.2179194\MP2=-92.5411455\MP3=-
|
|
92.5350109\PUHF=-92.2179194\PMP2-0=-92.5411455\MP4SDQ=-92.5460441\CCSD
|
|
=-92.5475295\CCSD(T)=-92.5673817\RMSD=2.387e-09\PG=C*V [C*(C1N1)]\\@
|
|
|
|
|
|
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE.
|
|
WE ARE ALWAYS AT THE BRINK OF THE KNOWN,
|
|
WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED.
|
|
EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL.
|
|
SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE.
|
|
|
|
-- J. BRONOWSKI
|
|
Job cpu time: 0 days 0 hours 1 minutes 5.5 seconds.
|
|
File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 19:15:16 2019.
|