2155 lines
129 KiB
Plaintext
2155 lines
129 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=NO.inp
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Output=NO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110161.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110162.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1.7
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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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N
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O 1 r
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Variables:
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r 1.15123
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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= 14 16
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AtmWgt= 14.0030740 15.9949146
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NucSpn= 2 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000
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NMagM= 0.4037610 0.0000000
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AtZNuc= 7.0000000 8.0000000
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Leave Link 101 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1.1
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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 7 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.151227
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---------------------------------------------------------------------
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Stoichiometry NO(2)
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Framework group C*V[C*(NO)]
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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 7 0 0.000000 0.000000 -0.613988
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2 8 0 0.000000 0.000000 0.537239
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829
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Leave Link 202 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 50 were deleted.
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AO basis set (Overlap normalization):
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229
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0.9046000000D+04 0.7017087426D-03
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0.1357000000D+04 0.5402998803D-02
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0.3093000000D+03 0.2747295103D-01
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0.8773000000D+02 0.1035145797D+00
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0.2856000000D+02 0.2795865786D+00
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0.1021000000D+02 0.4513172405D+00
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0.3838000000D+01 0.2806268749D+00
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Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229
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0.9046000000D+04 0.7774467966D-05
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0.3093000000D+03 0.3007420716D-03
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0.8773000000D+02 -0.2800165487D-02
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0.2856000000D+02 -0.9897085049D-02
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0.1021000000D+02 -0.1143311135D+00
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0.3838000000D+01 -0.1181623826D+00
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0.7466000000D+00 0.1097868854D+01
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Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229
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0.2248000000D+00 0.1000000000D+01
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Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229
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0.6124000000D-01 0.1000000000D+01
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Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229
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0.1355000000D+02 0.5890567677D-01
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0.2917000000D+01 0.3204611067D+00
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0.7973000000D+00 0.7530420618D+00
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Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229
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0.2185000000D+00 0.1000000000D+01
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Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229
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0.5611000000D-01 0.1000000000D+01
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Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229
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0.8170000000D+00 0.1000000000D+01
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Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229
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0.2300000000D+00 0.1000000000D+01
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Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.015235337575
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.015235337575
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.015235337575
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.015235337575
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.015235337575
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.015235337575
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.015235337575
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.015235337575
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.015235337575
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0.3320000000D+00 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 22 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 10 symmetry adapted basis functions of B1 symmetry.
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There are 10 symmetry adapted basis functions of B2 symmetry.
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46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
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8 alpha electrons 7 beta electrons
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nuclear repulsion energy 25.7411581001 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 46 RedAO= T EigKep= 2.21D-03 NBF= 22 4 10 10
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NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10
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Leave Link 302 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 3.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -129.216055015697
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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) (PI)
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Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG)
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Leave Link 401 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 3.8
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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=1457011.
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IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591
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LenX= 13421430591 LenY= 13421427650
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
|
||
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Cycle 1 Pass 1 IDiag 1:
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E= -129.241984538360
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DIIS: error= 3.63D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -129.241984538360 IErMin= 1 ErrMin= 3.63D-02
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ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-02 BMatP= 5.21D-02
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IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01
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||
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Coeff-Com: 0.100D+01
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||
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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||
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Gap= 0.176 Goal= None Shift= 0.000
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GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=6.91D-03 MaxDP=8.44D-02 OVMax= 8.56D-02
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|
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Cycle 2 Pass 1 IDiag 1:
|
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E= -129.250565971855 Delta-E= -0.008581433495 Rises=F Damp=T
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DIIS: error= 1.94D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -129.250565971855 IErMin= 2 ErrMin= 1.94D-02
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ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.21D-02
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||
|
IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01
|
||
|
Coeff-Com: -0.891D+00 0.189D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.718D+00 0.172D+01
|
||
|
Gap= 0.151 Goal= None Shift= 0.000
|
||
|
RMSDP=5.05D-03 MaxDP=9.00D-02 DE=-8.58D-03 OVMax= 1.30D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -129.256356229259 Delta-E= -0.005790257405 Rises=F Damp=F
|
||
|
DIIS: error= 1.44D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -129.256356229259 IErMin= 3 ErrMin= 1.44D-02
|
||
|
ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-03 BMatP= 1.40D-02
|
||
|
IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
|
||
|
Coeff-Com: -0.590D+00 0.109D+01 0.498D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.505D+00 0.934D+00 0.571D+00
|
||
|
Gap= 0.156 Goal= None Shift= 0.000
|
||
|
RMSDP=3.19D-03 MaxDP=7.67D-02 DE=-5.79D-03 OVMax= 8.02D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -129.261965442002 Delta-E= -0.005609212743 Rises=F Damp=F
|
||
|
DIIS: error= 2.94D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -129.261965442002 IErMin= 4 ErrMin= 2.94D-03
|
||
|
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.27D-03
|
||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
|
||
|
Coeff-Com: -0.254D+00 0.470D+00 0.156D+00 0.628D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.246D+00 0.456D+00 0.151D+00 0.639D+00
|
||
|
Gap= 0.157 Goal= None Shift= 0.000
|
||
|
RMSDP=7.40D-04 MaxDP=1.66D-02 DE=-5.61D-03 OVMax= 1.56D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -129.262304386390 Delta-E= -0.000338944387 Rises=F Damp=F
|
||
|
DIIS: error= 2.92D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -129.262304386390 IErMin= 5 ErrMin= 2.92D-03
|
||
|
ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.37D-04
|
||
|
IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01
|
||
|
Coeff-Com: -0.965D-01 0.178D+00-0.704D-01 0.260D+00 0.729D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.151D-01 0.278D-01-0.110D-01 0.406D-01 0.958D+00
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=7.51D-04 MaxDP=1.85D-02 DE=-3.39D-04 OVMax= 2.09D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -129.262489126850 Delta-E= -0.000184740460 Rises=F Damp=F
|
||
|
DIIS: error= 8.57D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -129.262489126850 IErMin= 6 ErrMin= 8.57D-04
|
||
|
ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.37D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03
|
||
|
Coeff-Com: 0.343D-01-0.669D-01 0.927D-01-0.280D+00 0.192D-01 0.120D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.340D-01-0.663D-01 0.919D-01-0.277D+00 0.190D-01 0.120D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=2.37D-04 MaxDP=5.95D-03 DE=-1.85D-04 OVMax= 3.08D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -129.262609861515 Delta-E= -0.000120734664 Rises=F Damp=F
|
||
|
DIIS: error= 5.89D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -129.262609861515 IErMin= 7 ErrMin= 5.89D-04
|
||
|
ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.77D-05
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03
|
||
|
Coeff-Com: 0.874D-02-0.162D-01 0.312D-01 0.941D-01-0.330D+00 0.253D+00
|
||
|
Coeff-Com: 0.959D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.869D-02-0.161D-01 0.311D-01 0.936D-01-0.328D+00 0.252D+00
|
||
|
Coeff: 0.959D+00
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=9.63D-05 MaxDP=1.76D-03 DE=-1.21D-04 OVMax= 1.53D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -129.262635419414 Delta-E= -0.000025557900 Rises=F Damp=F
|
||
|
DIIS: error= 3.95D-04 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -129.262635419414 IErMin= 8 ErrMin= 3.95D-04
|
||
|
ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 1.16D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03
|
||
|
Coeff-Com: -0.159D-01 0.305D-01-0.433D-01 0.934D-01 0.705D-01-0.296D+00
|
||
|
Coeff-Com: -0.113D+01 0.229D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.158D-01 0.304D-01-0.431D-01 0.930D-01 0.702D-01-0.295D+00
|
||
|
Coeff: -0.113D+01 0.229D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=1.23D-04 MaxDP=2.86D-03 DE=-2.56D-05 OVMax= 2.55D-03
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -129.262654555505 Delta-E= -0.000019136091 Rises=F Damp=F
|
||
|
DIIS: error= 1.28D-04 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -129.262654555505 IErMin= 9 ErrMin= 1.28D-04
|
||
|
ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.71D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
|
||
|
Coeff-Com: 0.139D-02-0.264D-02 0.139D-01-0.689D-01-0.223D-02 0.102D+00
|
||
|
Coeff-Com: 0.613D+00-0.157D+01 0.191D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.139D-02-0.263D-02 0.138D-01-0.688D-01-0.223D-02 0.102D+00
|
||
|
Coeff: 0.612D+00-0.156D+01 0.191D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=6.72D-05 MaxDP=1.47D-03 DE=-1.91D-05 OVMax= 1.42D-03
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -129.262656893513 Delta-E= -0.000002338007 Rises=F Damp=F
|
||
|
DIIS: error= 4.29D-05 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -129.262656893513 IErMin=10 ErrMin= 4.29D-05
|
||
|
ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 3.11D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01
|
||
|
Coeff-Com: 0.143D+00-0.203D+00-0.104D+00 0.114D+01
|
||
|
Coeff: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01
|
||
|
Coeff: 0.143D+00-0.203D+00-0.104D+00 0.114D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=8.63D-06 MaxDP=1.46D-04 DE=-2.34D-06 OVMax= 2.08D-04
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -129.262656972936 Delta-E= -0.000000079423 Rises=F Damp=F
|
||
|
DIIS: error= 1.17D-05 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -129.262656972936 IErMin=11 ErrMin= 1.17D-05
|
||
|
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 6.41D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02
|
||
|
Coeff-Com: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01
|
||
|
Coeff: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02
|
||
|
Coeff: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=4.18D-06 MaxDP=8.66D-05 DE=-7.94D-08 OVMax= 5.19D-05
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -129.262656983416 Delta-E= -0.000000010480 Rises=F Damp=F
|
||
|
DIIS: error= 1.25D-06 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -129.262656983416 IErMin=12 ErrMin= 1.25D-06
|
||
|
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.25D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03
|
||
|
Coeff-Com: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01
|
||
|
Coeff: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03
|
||
|
Coeff: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=5.27D-07 MaxDP=9.61D-06 DE=-1.05D-08 OVMax= 8.23D-06
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -129.262656983607 Delta-E= -0.000000000191 Rises=F Damp=F
|
||
|
DIIS: error= 3.94D-07 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -129.262656983607 IErMin=13 ErrMin= 3.94D-07
|
||
|
ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 5.22D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03
|
||
|
Coeff-Com: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00
|
||
|
Coeff-Com: 0.115D+01
|
||
|
Coeff: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03
|
||
|
Coeff: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00
|
||
|
Coeff: 0.115D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=2.07D-07 MaxDP=4.57D-06 DE=-1.91D-10 OVMax= 4.25D-06
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -129.262656983619 Delta-E= -0.000000000012 Rises=F Damp=F
|
||
|
DIIS: error= 1.94D-07 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -129.262656983619 IErMin=14 ErrMin= 1.94D-07
|
||
|
ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 5.96D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04
|
||
|
Coeff-Com: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01
|
||
|
Coeff-Com: -0.105D+00 0.112D+01
|
||
|
Coeff: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04
|
||
|
Coeff: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01
|
||
|
Coeff: -0.105D+00 0.112D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=6.63D-08 MaxDP=1.23D-06 DE=-1.22D-11 OVMax= 1.31D-06
|
||
|
|
||
|
Cycle 15 Pass 1 IDiag 1:
|
||
|
E= -129.262656983622 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 5.26D-09 at cycle 15 NSaved= 15.
|
||
|
NSaved=15 IEnMin=15 EnMin= -129.262656983622 IErMin=15 ErrMin= 5.26D-09
|
||
|
ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-16 BMatP= 8.36D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05
|
||
|
Coeff-Com: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02
|
||
|
Coeff-Com: -0.227D-01-0.823D-02 0.103D+01
|
||
|
Coeff: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05
|
||
|
Coeff: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02
|
||
|
Coeff: -0.227D-01-0.823D-02 0.103D+01
|
||
|
Gap= 0.158 Goal= None Shift= 0.000
|
||
|
RMSDP=2.27D-09 MaxDP=5.01D-08 DE=-2.81D-12 OVMax= 4.06D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -129.262656984 A.U. after 15 cycles
|
||
|
NFock= 15 Conv=0.23D-08 -V/T= 2.0021
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.289964506472D+02 PE=-3.565645622810D+02 EE= 7.256429655000D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 11.0
|
||
|
(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= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.04D-04
|
||
|
Largest core mixing into a valence orbital is 4.28D-05
|
||
|
Largest valence mixing into a core orbital is 1.29D-04
|
||
|
Largest core mixing into a valence orbital is 5.56D-05
|
||
|
Range of M.O.s used for correlation: 3 46
|
||
|
NBasis= 46 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
||
|
NROrb= 44 NOA= 6 NOB= 5 NVA= 38 NVB= 39
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.10650407D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.10685540D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4380846606D-02
|
||
|
Leave Link 801 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 4.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 6 LenV= 13421563504
|
||
|
LASXX= 58667 LTotXX= 58667 LenRXX= 58667
|
||
|
LTotAB= 65100 MaxLAS= 336600 LenRXY= 336600
|
||
|
NonZer= 357192 LenScr= 1048576 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1443843
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 6.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 13421563504
|
||
|
LASXX= 50118 LTotXX= 50118 LenRXX= 280500
|
||
|
LTotAB= 41335 MaxLAS= 280500 LenRXY= 41335
|
||
|
NonZer= 297660 LenScr= 786432 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1108267
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1305997663D-01 E2= -0.4544634178D-01
|
||
|
alpha-beta T2 = 0.7760746951D-01 E2= -0.2472692705D+00
|
||
|
beta-beta T2 = 0.1703546892D-01 E2= -0.4820426838D-01
|
||
|
ANorm= 0.1053601436D+01
|
||
|
E2 = -0.3453007272D+00 EUMP2 = -0.12960795771085D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.12926265698D+03 E(PMP2)= -0.12960795771D+03
|
||
|
Leave Link 804 at Thu Apr 4 19:16:13 2019, MaxMem= 13421772800 cpu: 7.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
MP4(R+Q)= -0.24319042D-03
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.2668638D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3390838581
|
||
|
E3= 0.65071257D-02 EROMP3= -0.12960145059D+03
|
||
|
E4(SDQ)= -0.11921592D-01 ROMP4(SDQ)= -0.12961337218D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.33896632 E(Corr)= -129.60162330
|
||
|
NORM(A)= 0.10511573D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 4.2916862D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3376829225
|
||
|
DE(Corr)= -0.33169797 E(CORR)= -129.59435495 Delta= 7.27D-03
|
||
|
NORM(A)= 0.10505201D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.4471970D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3429846058
|
||
|
DE(Corr)= -0.33466277 E(CORR)= -129.59731976 Delta=-2.96D-03
|
||
|
NORM(A)= 0.10536018D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.0306500D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3503753912
|
||
|
DE(Corr)= -0.33995331 E(CORR)= -129.60261029 Delta=-5.29D-03
|
||
|
NORM(A)= 0.10659467D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.1844897D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483617729
|
||
|
DE(Corr)= -0.35264486 E(CORR)= -129.61530184 Delta=-1.27D-02
|
||
|
NORM(A)= 0.10615630D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 7.0429072D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483078672
|
||
|
DE(Corr)= -0.34812353 E(CORR)= -129.61078051 Delta= 4.52D-03
|
||
|
NORM(A)= 0.10618624D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1462854D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3482989677
|
||
|
DE(Corr)= -0.34831146 E(CORR)= -129.61096845 Delta=-1.88D-04
|
||
|
NORM(A)= 0.10618972D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 8.9798631D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483113390
|
||
|
DE(Corr)= -0.34831511 E(CORR)= -129.61097209 Delta=-3.64D-06
|
||
|
NORM(A)= 0.10619026D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7215557D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483093917
|
||
|
DE(Corr)= -0.34830721 E(CORR)= -129.61096419 Delta= 7.90D-06
|
||
|
NORM(A)= 0.10619036D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.4847420D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483096945
|
||
|
DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta=-2.65D-06
|
||
|
NORM(A)= 0.10619027D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 6.2632866D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483097914
|
||
|
DE(Corr)= -0.34830931 E(CORR)= -129.61096629 Delta= 5.50D-07
|
||
|
NORM(A)= 0.10619035D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.7405728D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483099410
|
||
|
DE(Corr)= -0.34830990 E(CORR)= -129.61096688 Delta=-5.90D-07
|
||
|
NORM(A)= 0.10619036D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.2568453D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483099453
|
||
|
DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta= 4.08D-08
|
||
|
NORM(A)= 0.10619038D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 6.8869322D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483099919
|
||
|
DE(Corr)= -0.34830999 E(CORR)= -129.61096697 Delta=-1.26D-07
|
||
|
NORM(A)= 0.10619038D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.3593433D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3483099606
|
||
|
DE(Corr)= -0.34830996 E(CORR)= -129.61096695 Delta= 2.31D-08
|
||
|
NORM(A)= 0.10619038D+01
|
||
|
CI/CC converged in 15 iterations to DelEn= 2.31D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 8.72D-02
|
||
|
Time for triples= 1338.27 seconds.
|
||
|
T4(CCSD)= -0.15262328D-01
|
||
|
T5(CCSD)= 0.14611276D-02
|
||
|
CCSD(T)= -0.12962476815D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1613.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A)
|
||
|
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (?B)
|
||
|
(?B) (?B) (PI) (PI) (SG) (SG) (?A) (?A) (DLTA)
|
||
|
(DLTA) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
|
||
|
(PI) (SG)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869
|
||
|
Alpha occ. eigenvalues -- -0.70360 -0.66039 -0.41297
|
||
|
Alpha virt. eigenvalues -- 0.06958 0.09957 0.14116 0.15011 0.16336
|
||
|
Alpha virt. eigenvalues -- 0.22293 0.23850 0.25173 0.38984 0.61590
|
||
|
Alpha virt. eigenvalues -- 0.62618 0.62837 0.80766 0.81966 0.87308
|
||
|
Alpha virt. eigenvalues -- 0.91551 0.99964 1.03198 1.07875 1.07884
|
||
|
Alpha virt. eigenvalues -- 1.20068 1.23258 1.27704 1.53493 1.67240
|
||
|
Alpha virt. eigenvalues -- 1.69165 2.09855 2.36192 2.36207 2.45895
|
||
|
Alpha virt. eigenvalues -- 2.47052 2.79744 3.33617 3.52200 3.52215
|
||
|
Alpha virt. eigenvalues -- 3.81936 3.82245 4.00024
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869
|
||
|
1 1 N 1S 0.00013 0.99752 -0.12187 0.15364 0.09287
|
||
|
2 2S -0.00022 0.01616 0.26479 -0.36056 -0.20602
|
||
|
3 3S 0.01137 -0.00265 0.09150 -0.41098 -0.40730
|
||
|
4 4S 0.00262 0.00019 0.01179 -0.05737 -0.02516
|
||
|
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 0.00039 0.00311 0.19610 0.02661 0.46945
|
||
|
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 0.00745 -0.00089 -0.00769 -0.00778 0.18609
|
||
|
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 0.00051 -0.00017 0.00210 -0.00848 0.01074
|
||
|
14 8D 0 -0.00050 0.00100 0.03486 -0.00170 0.03625
|
||
|
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 0.00003 -0.00025 0.00114 0.00063 0.00092
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00223 -0.00104 -0.01191 -0.01558 0.00092
|
||
|
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 0.00001 0.00042 0.00191 0.00053
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.99736 -0.00025 -0.18082 -0.13318 0.02044
|
||
|
25 2S 0.01715 0.00061 0.38007 0.29902 -0.04210
|
||
|
26 3S -0.01543 -0.00065 0.38911 0.46828 -0.09760
|
||
|
27 4S -0.00348 -0.00004 -0.01628 0.09408 -0.06048
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00205 0.00006 -0.16930 0.32747 -0.39895
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00719 0.00224 -0.08019 0.12928 -0.22701
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00045 -0.00017 0.01547 -0.00969 0.00455
|
||
|
37 8D 0 0.00047 -0.00033 0.02011 -0.01732 0.01737
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00017 0.00003 0.00054 -0.00082 0.00026
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00177 -0.00166 0.01015 -0.00790 0.01009
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00001 0.00002 0.00103 -0.00197 -0.00037
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.70360 -0.66039 -0.41297 0.06958 0.09957
|
||
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.01002
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07519
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.83860
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.63725
|
||
|
5 5PX 0.00000 0.33965 0.00000 0.39802 0.00000
|
||
|
6 5PY 0.30926 0.00000 0.63072 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.07570
|
||
|
8 6PX 0.00000 0.16605 0.00000 0.40494 0.00000
|
||
|
9 6PY 0.11820 0.00000 0.47631 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.80504
|
||
|
11 7PX 0.00000 0.00742 0.00000 0.86625 0.00000
|
||
|
12 7PY -0.00392 0.00000 0.09180 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.89780
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00887
|
||
|
15 8D+1 0.00000 0.04687 0.00000 -0.01534 0.00000
|
||
|
16 8D-1 0.04090 0.00000 -0.00902 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00048
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.18472
|
||
|
20 9D+1 0.00000 -0.00460 0.00000 0.00974 0.00000
|
||
|
21 9D-1 -0.01410 0.00000 0.00041 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00374
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.03545
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.04405
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.68286
|
||
|
27 4S 0.00000 0.00000 0.00000 0.00000 -5.43241
|
||
|
28 5PX 0.00000 0.50349 0.00000 -0.35762 0.00000
|
||
|
29 5PY 0.55741 0.00000 -0.39876 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.05676
|
||
|
31 6PX 0.00000 0.35057 0.00000 -0.35738 0.00000
|
||
|
32 6PY 0.37134 0.00000 -0.35626 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.47370
|
||
|
34 7PX 0.00000 0.02547 0.00000 -0.59344 0.00000
|
||
|
35 7PY 0.02978 0.00000 -0.10603 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 1.60311
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00398
|
||
|
38 8D+1 0.00000 -0.02928 0.00000 -0.01089 0.00000
|
||
|
39 8D-1 -0.02439 0.00000 -0.01224 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.13323
|
||
|
43 9D+1 0.00000 -0.04148 0.00000 0.00288 0.00000
|
||
|
44 9D-1 -0.03095 0.00000 0.00333 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00196
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.14116 0.15011 0.16336 0.22293 0.23850
|
||
|
1 1 N 1S -0.04666 0.00000 0.00000 -0.03281 0.00000
|
||
|
2 2S 0.08668 0.00000 0.00000 0.07593 0.00000
|
||
|
3 3S 0.17156 0.00000 0.00000 0.25585 0.00000
|
||
|
4 4S -0.38733 0.00000 0.00000 -1.15607 0.00000
|
||
|
5 5PX 0.00000 0.00000 -0.28483 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.13554 0.00000 0.00000 0.04581
|
||
|
7 5PZ -0.06584 0.00000 0.00000 0.01947 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.55536 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.35442 0.00000 0.00000 -0.04833
|
||
|
10 6PZ -0.45257 0.00000 0.00000 -0.42904 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.92143 0.00000 0.00000
|
||
|
12 7PY 0.00000 1.34718 0.00000 0.00000 -1.60354
|
||
|
13 7PZ 1.33122 0.00000 0.00000 -1.37529 0.00000
|
||
|
14 8D 0 -0.02625 0.00000 0.00000 0.01317 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.01546 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.01856 0.00000 0.00000 0.00405
|
||
|
17 8D+2 0.00015 0.00000 0.00000 0.00081 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.06444 0.00000 0.00000 -0.23421 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.01780 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.00133 0.00000 0.00000 -0.13282
|
||
|
22 9D+2 -0.00387 0.00000 0.00000 -0.00761 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00526 0.00000 0.00000 0.00359 0.00000
|
||
|
25 2S -0.06626 0.00000 0.00000 -0.04249 0.00000
|
||
|
26 3S 0.32532 0.00000 0.00000 0.45023 0.00000
|
||
|
27 4S -0.57390 0.00000 0.00000 1.30006 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.06134 0.00000 0.00000
|
||
|
29 5PY 0.00000 -0.05002 0.00000 0.00000 -0.15390
|
||
|
30 5PZ 0.04397 0.00000 0.00000 -0.04119 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.08285 0.00000 0.00000
|
||
|
32 6PY 0.00000 -0.01980 0.00000 0.00000 -0.24471
|
||
|
33 6PZ -0.15025 0.00000 0.00000 -0.35328 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.22305 0.00000 0.00000
|
||
|
35 7PY 0.00000 -0.23934 0.00000 0.00000 2.15784
|
||
|
36 7PZ -0.21109 0.00000 0.00000 1.48140 0.00000
|
||
|
37 8D 0 0.00442 0.00000 0.00000 0.02476 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.01815 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00988 0.00000 0.00000 0.01894
|
||
|
40 8D+2 -0.00011 0.00000 0.00000 -0.00003 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.03784 0.00000 0.00000 -0.03350 0.00000
|
||
|
43 9D+1 0.00000 0.00000 -0.03070 0.00000 0.00000
|
||
|
44 9D-1 0.00000 -0.02228 0.00000 0.00000 -0.08570
|
||
|
45 9D+2 0.00068 0.00000 0.00000 -0.00164 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.25173 0.38984 0.61590 0.62618 0.62837
|
||
|
1 1 N 1S 0.00000 0.03328 0.07887 0.00000 -0.01549
|
||
|
2 2S 0.00000 0.06255 -0.18374 0.00000 0.01982
|
||
|
3 3S 0.00000 -2.68945 -1.81466 0.00000 0.45135
|
||
|
4 4S 0.00000 -8.22363 -2.18322 0.00000 0.58761
|
||
|
5 5PX 0.17948 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.03867 -0.30069 0.00000 0.05110
|
||
|
8 6PX 0.16595 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -1.53031 -1.50537 0.00000 0.32468
|
||
|
11 7PX -1.68681 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -2.68438 -0.15982 0.00000 0.06705
|
||
|
14 8D 0 0.00000 -0.05628 0.01186 0.00000 0.00107
|
||
|
15 8D+1 0.00252 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 -0.00099 -0.00159 0.00000 -0.02134
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.02128 0.00000
|
||
|
19 9D 0 0.00000 -0.49471 0.43598 0.00000 -0.09651
|
||
|
20 9D+1 -0.13877 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 0.01420 0.18353 0.00000 0.90927
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.92798 0.00000
|
||
|
24 2 O 1S 0.00000 0.06259 -0.06384 0.00000 0.01119
|
||
|
25 2S 0.00000 -0.23366 0.11100 0.00000 -0.02124
|
||
|
26 3S 0.00000 0.47712 0.74882 0.00000 -0.13227
|
||
|
27 4S 0.00000 10.66397 3.03946 0.00000 -0.83263
|
||
|
28 5PX -0.24622 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 -0.00537 -0.38558 0.00000 0.07663
|
||
|
31 6PX -0.36320 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 -1.37617 -1.18019 0.00000 0.25560
|
||
|
34 7PX 2.08690 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 -2.19606 -0.84821 0.00000 0.24621
|
||
|
37 8D 0 0.00000 -0.01136 -0.01040 0.00000 0.00193
|
||
|
38 8D+1 0.01439 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 -0.00044 0.00211 0.00000 0.01437
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.01449 0.00000
|
||
|
42 9D 0 0.00000 0.29155 0.05132 0.00000 -0.03061
|
||
|
43 9D+1 -0.08253 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00866 0.02257 0.00000 0.14299
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.14479 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.80766 0.81966 0.87308 0.91551 0.99964
|
||
|
1 1 N 1S 0.00000 0.00000 0.08757 0.08166 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.28282 -0.14784 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.31718 -5.55005 0.00000
|
||
|
4 4S 0.00000 0.00000 0.19600 -4.04977 0.00000
|
||
|
5 5PX 0.00000 0.16345 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.16905 0.00000 0.00000 0.00000 -0.79737
|
||
|
7 5PZ 0.00000 0.00000 -0.40761 0.34442 0.00000
|
||
|
8 6PX 0.00000 0.42212 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.35719 0.00000 0.00000 0.00000 2.10927
|
||
|
10 6PZ 0.00000 0.00000 -1.05739 -5.36435 0.00000
|
||
|
11 7PX 0.00000 0.52016 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.55062 0.00000 0.00000 0.00000 -0.24191
|
||
|
13 7PZ 0.00000 0.00000 -0.45958 -0.76914 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.03907 -0.05601 0.00000
|
||
|
15 8D+1 0.00000 -0.02092 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.01493 0.00000 0.00000 0.00000 -0.02347
|
||
|
17 8D+2 0.00000 0.00000 0.00095 -0.00281 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -1.29760 -1.97031 0.00000
|
||
|
20 9D+1 0.00000 1.57837 0.00000 0.00000 0.00000
|
||
|
21 9D-1 1.56061 0.00000 0.00000 0.00000 0.89304
|
||
|
22 9D+2 0.00000 0.00000 -0.01722 0.02276 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 -0.05772 -0.09617 0.00000
|
||
|
25 2S 0.00000 0.00000 0.06895 -0.18999 0.00000
|
||
|
26 3S 0.00000 0.00000 2.22640 6.01143 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.75935 4.95054 0.00000
|
||
|
28 5PX 0.00000 -0.13569 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.12247 0.00000 0.00000 0.00000 -0.25337
|
||
|
30 5PZ 0.00000 0.00000 -0.07049 0.01410 0.00000
|
||
|
31 6PX 0.00000 -1.09707 0.00000 0.00000 0.00000
|
||
|
32 6PY -1.03440 0.00000 0.00000 0.00000 -0.78675
|
||
|
33 6PZ 0.00000 0.00000 -0.91460 -3.22297 0.00000
|
||
|
34 7PX 0.00000 -0.41819 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.44273 0.00000 0.00000 0.00000 -0.39739
|
||
|
36 7PZ 0.00000 0.00000 1.13178 -0.83035 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.02478 0.02523 0.00000
|
||
|
38 8D+1 0.00000 -0.03875 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.04003 0.00000 0.00000 0.00000 -0.01438
|
||
|
40 8D+2 0.00000 0.00000 -0.00040 0.00181 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.63505 0.78843 0.00000
|
||
|
43 9D+1 0.00000 0.15365 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.15151 0.00000 0.00000 0.00000 0.75698
|
||
|
45 9D+2 0.00000 0.00000 -0.00527 -0.03326 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.03198 1.07875 1.07884 1.20068 1.23258
|
||
|
1 1 N 1S 0.00000 0.00000 0.00308 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.01741 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.11775 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.06154 0.00000 0.00000
|
||
|
5 5PX -0.79413 0.00000 0.00000 0.00000 0.63291
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.51849 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.01900 0.00000 0.00000
|
||
|
8 6PX 2.09665 0.00000 0.00000 0.00000 0.04839
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.14190 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -0.15157 0.00000 0.00000
|
||
|
11 7PX -0.18436 0.00000 0.00000 0.00000 0.61774
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.61199 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.00140 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.00576 0.00000 0.00000
|
||
|
15 8D+1 -0.03298 0.00000 0.00000 0.00000 -0.05233
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.05304 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.02515 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.02515 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.04243 0.00000 0.00000
|
||
|
20 9D+1 0.93174 0.00000 0.00000 0.00000 0.48288
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.51099 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.71557 0.00000 0.00000
|
||
|
23 9D-2 0.00000 -0.71590 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 -0.00285 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.01373 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 0.17526 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 0.06059 0.00000 0.00000
|
||
|
28 5PX -0.25813 0.00000 0.00000 0.00000 -0.48174
|
||
|
29 5PY 0.00000 0.00000 0.00000 -0.47862 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00671 0.00000 0.00000
|
||
|
31 6PX -0.76629 0.00000 0.00000 0.00000 0.25964
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.27970 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.08824 0.00000 0.00000
|
||
|
34 7PX -0.46332 0.00000 0.00000 0.00000 -0.80472
|
||
|
35 7PY 0.00000 0.00000 0.00000 -0.84612 0.00000
|
||
|
36 7PZ 0.00000 0.00000 -0.00196 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00275 0.00000 0.00000
|
||
|
38 8D+1 -0.01102 0.00000 0.00000 0.00000 -0.02190
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.01838 0.00000
|
||
|
40 8D+2 0.00000 0.00000 -0.02502 0.00000 0.00000
|
||
|
41 8D-2 0.00000 -0.02506 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00776 0.00000 0.00000
|
||
|
43 9D+1 0.85769 0.00000 0.00000 0.00000 1.03790
|
||
|
44 9D-1 0.00000 0.00000 0.00000 1.08234 0.00000
|
||
|
45 9D+2 0.00000 0.00000 1.15560 0.00000 0.00000
|
||
|
46 9D-2 0.00000 1.15631 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.27704 1.53493 1.67240 1.69165 2.09855
|
||
|
1 1 N 1S -0.01443 0.00500 0.00000 0.00000 0.12380
|
||
|
2 2S -0.33644 1.07380 0.00000 0.00000 2.10593
|
||
|
3 3S 1.69852 -6.79684 0.00000 0.00000 -2.68609
|
||
|
4 4S 0.87831 -5.14173 0.00000 0.00000 0.16534
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.19653 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.19073 0.00000 0.00000
|
||
|
7 5PZ 0.70881 -0.38036 0.00000 0.00000 0.59446
|
||
|
8 6PX 0.00000 0.00000 0.00000 -2.03182 0.00000
|
||
|
9 6PY 0.00000 0.00000 -2.06023 0.00000 0.00000
|
||
|
10 6PZ 0.14458 -3.20092 0.00000 0.00000 -2.56326
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.06211 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.05697 0.00000 0.00000
|
||
|
13 7PZ 0.42246 -1.63533 0.00000 0.00000 -0.07071
|
||
|
14 8D 0 -0.23916 -0.14568 0.00000 0.00000 0.14769
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00296 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.01652 0.00000 0.00000
|
||
|
17 8D+2 0.00041 -0.00212 0.00000 0.00000 -0.02011
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.67675 -0.72869 0.00000 0.00000 -1.54159
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -1.53963 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -1.57136 0.00000 0.00000
|
||
|
22 9D+2 0.00933 0.00206 0.00000 0.00000 0.01181
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.04095 -0.08359 0.00000 0.00000 0.01539
|
||
|
25 2S -0.26509 0.39945 0.00000 0.00000 -0.27462
|
||
|
26 3S -0.65528 2.91407 0.00000 0.00000 3.42993
|
||
|
27 4S -1.46975 7.82031 0.00000 0.00000 -0.58276
|
||
|
28 5PX 0.00000 0.00000 0.00000 -0.86439 0.00000
|
||
|
29 5PY 0.00000 0.00000 -0.84116 0.00000 0.00000
|
||
|
30 5PZ 0.62138 0.62566 0.00000 0.00000 -0.25959
|
||
|
31 6PX 0.00000 0.00000 0.00000 2.87507 0.00000
|
||
|
32 6PY 0.00000 0.00000 2.89679 0.00000 0.00000
|
||
|
33 6PZ -0.02399 -3.89970 0.00000 0.00000 0.17413
|
||
|
34 7PX 0.00000 0.00000 0.00000 -0.07470 0.00000
|
||
|
35 7PY 0.00000 0.00000 -0.06435 0.00000 0.00000
|
||
|
36 7PZ 0.56062 -1.43208 0.00000 0.00000 0.34169
|
||
|
37 8D 0 0.08825 0.02242 0.00000 0.00000 0.14880
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
39 8D-1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
40 8D+2 0.00047 0.00051 0.00000 0.00000 -0.00329
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.66676 0.78491 0.00000 0.00000 -1.32975
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -1.55464 0.00000
|
||
|
44 9D-1 0.00000 0.00000 -1.56835 0.00000 0.00000
|
||
|
45 9D+2 -0.02015 0.00531 0.00000 0.00000 0.00217
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.36192 2.36207 2.45895 2.47052 2.79744
|
||
|
1 1 N 1S 0.00000 0.00247 0.00000 0.00000 -0.05757
|
||
|
2 2S 0.00000 0.04073 0.00000 0.00000 -0.56854
|
||
|
3 3S 0.00000 -0.09397 0.00000 0.00000 6.23445
|
||
|
4 4S 0.00000 -0.01998 0.00000 0.00000 1.91318
|
||
|
5 5PX 0.00000 0.00000 0.03466 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.04417 0.00000
|
||
|
7 5PZ 0.00000 0.00818 0.00000 0.00000 0.39561
|
||
|
8 6PX 0.00000 0.00000 0.81293 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.82395 0.00000
|
||
|
10 6PZ 0.00000 -0.07369 0.00000 0.00000 3.92888
|
||
|
11 7PX 0.00000 0.00000 -0.17007 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.17150 0.00000
|
||
|
13 7PZ 0.00000 -0.00713 0.00000 0.00000 0.22424
|
||
|
14 8D 0 0.00000 0.00033 0.00000 0.00000 1.21889
|
||
|
15 8D+1 0.00000 0.00000 1.17098 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 1.17212 0.00000
|
||
|
17 8D+2 0.00000 1.15767 0.00000 0.00000 0.00262
|
||
|
18 8D-2 1.15786 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.03693 0.00000 0.00000 0.68233
|
||
|
20 9D+1 0.00000 0.00000 -0.10661 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.10293 0.00000
|
||
|
22 9D+2 0.00000 -0.57202 0.00000 0.00000 -0.00342
|
||
|
23 9D-2 -0.57217 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00002 0.00000 0.00000 0.09447
|
||
|
25 2S 0.00000 -0.01116 0.00000 0.00000 0.78897
|
||
|
26 3S 0.00000 0.10145 0.00000 0.00000 -5.96506
|
||
|
27 4S 0.00000 0.02317 0.00000 0.00000 -2.84211
|
||
|
28 5PX 0.00000 0.00000 -0.06773 0.00000 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 -0.05462 0.00000
|
||
|
30 5PZ 0.00000 -0.00291 0.00000 0.00000 0.51670
|
||
|
31 6PX 0.00000 0.00000 -0.65580 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 -0.67459 0.00000
|
||
|
33 6PZ 0.00000 -0.02180 0.00000 0.00000 3.05877
|
||
|
34 7PX 0.00000 0.00000 0.06772 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.07034 0.00000
|
||
|
36 7PZ 0.00000 -0.00116 0.00000 0.00000 0.76887
|
||
|
37 8D 0 0.00000 0.00241 0.00000 0.00000 0.18442
|
||
|
38 8D+1 0.00000 0.00000 -0.25415 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.25238 0.00000
|
||
|
40 8D+2 0.00000 0.10701 0.00000 0.00000 -0.00247
|
||
|
41 8D-2 0.10702 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.01602 0.00000 0.00000 -0.76825
|
||
|
43 9D+1 0.00000 0.00000 0.88938 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.89969 0.00000
|
||
|
45 9D+2 0.00000 -0.04478 0.00000 0.00000 0.00218
|
||
|
46 9D-2 -0.04477 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.33617 3.52200 3.52215 3.81936 3.82245
|
||
|
1 1 N 1S 0.00028 0.00000 -0.00023 0.00000 0.00000
|
||
|
2 2S 0.22828 0.00000 -0.00376 0.00000 0.00000
|
||
|
3 3S -9.25786 0.00000 0.21787 0.00000 0.00000
|
||
|
4 4S -3.06002 0.00000 0.07119 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.05909 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.05406
|
||
|
7 5PZ -0.57296 0.00000 0.01601 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.71100 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.71391
|
||
|
10 6PZ -5.82902 0.00000 0.13824 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.18865 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.18919
|
||
|
13 7PZ -0.74007 0.00000 0.01663 0.00000 0.00000
|
||
|
14 8D 0 0.40907 0.00000 -0.00190 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.50817 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.50650
|
||
|
17 8D+2 -0.00516 0.00000 -0.16608 0.00000 0.00000
|
||
|
18 8D-2 0.00000 -0.16614 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -1.87428 0.00000 0.04201 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.65948 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.66122
|
||
|
22 9D+2 0.00550 0.00000 0.24107 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.24115 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S -0.12811 0.00000 0.00336 0.00000 0.00000
|
||
|
25 2S -2.64173 0.00000 0.05721 0.00000 0.00000
|
||
|
26 3S 10.40878 0.00000 -0.24281 0.00000 0.00000
|
||
|
27 4S 4.32553 0.00000 -0.10106 0.00000 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 -0.12945 0.00000
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 -0.12932
|
||
|
30 5PZ 0.47848 0.00000 -0.00773 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.63131 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.63518
|
||
|
33 6PZ -5.58824 0.00000 0.13264 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.31546 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.31607
|
||
|
36 7PZ -0.71071 0.00000 0.01656 0.00000 0.00000
|
||
|
37 8D 0 -0.22752 0.00000 -0.00105 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 1.23789 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 1.23836
|
||
|
40 8D+2 0.02325 0.00000 1.17660 0.00000 0.00000
|
||
|
41 8D-2 0.00000 1.17685 0.00000 0.00000 0.00000
|
||
|
42 9D 0 1.50989 0.00000 -0.03416 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 -0.95189 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.95632
|
||
|
45 9D+2 -0.01494 0.00000 -0.67611 0.00000 0.00000
|
||
|
46 9D-2 0.00000 -0.67630 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
V
|
||
|
Eigenvalues -- 4.00024
|
||
|
1 1 N 1S 0.07970
|
||
|
2 2S -0.11862
|
||
|
3 3S -3.43417
|
||
|
4 4S -0.72769
|
||
|
5 5PX 0.00000
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ -0.76644
|
||
|
8 6PX 0.00000
|
||
|
9 6PY 0.00000
|
||
|
10 6PZ -2.38603
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000
|
||
|
13 7PZ -0.16836
|
||
|
14 8D 0 -0.68360
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 -0.00124
|
||
|
18 8D-2 0.00000
|
||
|
19 9D 0 -0.54705
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00182
|
||
|
23 9D-2 0.00000
|
||
|
24 2 O 1S -0.07896
|
||
|
25 2S -0.67350
|
||
|
26 3S 4.24635
|
||
|
27 4S 1.00086
|
||
|
28 5PX 0.00000
|
||
|
29 5PY 0.00000
|
||
|
30 5PZ -0.29609
|
||
|
31 6PX 0.00000
|
||
|
32 6PY 0.00000
|
||
|
33 6PZ -2.18315
|
||
|
34 7PX 0.00000
|
||
|
35 7PY 0.00000
|
||
|
36 7PZ 0.00916
|
||
|
37 8D 0 1.30311
|
||
|
38 8D+1 0.00000
|
||
|
39 8D-1 0.00000
|
||
|
40 8D+2 0.00548
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 -0.11132
|
||
|
43 9D+1 0.00000
|
||
|
44 9D-1 0.00000
|
||
|
45 9D+2 -0.00422
|
||
|
46 9D-2 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.04213
|
||
|
2 2S -0.09068 0.24282
|
||
|
3 3S -0.11476 0.25628 0.34331
|
||
|
4 4S -0.01239 0.02900 0.03494 0.00407
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11537
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.02689 -0.05434 -0.18420 -0.01103 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05640
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.01613 -0.03758 -0.07321 -0.00431 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00252
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00073 0.00140 -0.00069 0.00024 0.00000
|
||
|
14 8D 0 -0.00014 0.00239 -0.01088 -0.00040 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01592
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00020 -0.00012 -0.00053 -0.00005 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00190 0.00226 0.00497 0.00074 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00156
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00031 -0.00069 -0.00096 -0.00012 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00335 -0.00429 0.04120 0.00761 0.00000
|
||
|
25 2S -0.00368 0.00150 -0.07077 -0.01157 0.00000
|
||
|
26 3S 0.01481 -0.04571 -0.11727 -0.01986 0.00000
|
||
|
27 4S 0.01078 -0.02577 -0.01556 -0.00408 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17101
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.03396 -0.08071 0.01239 -0.01075 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11907
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.01079 -0.02104 0.03207 -0.00263 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00865
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.00312 0.00665 0.00355 0.00063 0.00000
|
||
|
37 8D 0 -0.00383 0.00798 0.00189 0.00079 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00995
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00014 0.00039 0.00028 0.00005 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00317 0.00343 0.00005 0.00031 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01409
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 -0.00044 0.00106 0.00105 0.00013 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.49345
|
||
|
7 5PZ 0.00000 0.25956
|
||
|
8 6PX 0.00000 0.00000 0.02757
|
||
|
9 6PY 0.33697 0.00000 0.00000 0.24085
|
||
|
10 6PZ 0.00000 0.08565 0.00000 0.00000 0.03481
|
||
|
11 7PX 0.00000 0.00000 0.00123 0.00000 0.00000
|
||
|
12 7PY 0.05668 0.00000 0.00000 0.04326 0.00000
|
||
|
13 7PZ 0.00000 0.00523 0.00000 0.00000 0.00205
|
||
|
14 8D 0 0.00000 0.02381 0.00000 0.00000 0.00649
|
||
|
15 8D+1 0.00000 0.00000 0.00778 0.00000 0.00000
|
||
|
16 8D-1 0.00696 0.00000 0.00000 0.00054 0.00000
|
||
|
17 8D+2 0.00000 0.00067 0.00000 0.00000 0.00016
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00232 0.00000 0.00000 0.00040
|
||
|
20 9D+1 0.00000 0.00000 -0.00076 0.00000 0.00000
|
||
|
21 9D-1 -0.00410 0.00000 0.00000 -0.00147 0.00000
|
||
|
22 9D+2 0.00000 0.00038 0.00000 0.00000 0.00008
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.02902 0.00000 0.00000 0.01366
|
||
|
25 2S 0.00000 0.06273 0.00000 0.00000 -0.01296
|
||
|
26 3S 0.00000 0.04294 0.00000 0.00000 -0.02491
|
||
|
27 4S 0.00000 -0.02908 0.00000 0.00000 -0.01189
|
||
|
28 5PX 0.00000 0.00000 0.08361 0.00000 0.00000
|
||
|
29 5PY -0.07912 0.00000 0.00000 -0.12404 0.00000
|
||
|
30 5PZ 0.00000 -0.21177 0.00000 0.00000 -0.07550
|
||
|
31 6PX 0.00000 0.00000 0.05821 0.00000 0.00000
|
||
|
32 6PY -0.10986 0.00000 0.00000 -0.12580 0.00000
|
||
|
33 6PZ 0.00000 -0.11884 0.00000 0.00000 -0.04258
|
||
|
34 7PX 0.00000 0.00000 0.00423 0.00000 0.00000
|
||
|
35 7PY -0.05766 0.00000 0.00000 -0.04698 0.00000
|
||
|
36 7PZ 0.00000 0.00491 0.00000 0.00000 0.00081
|
||
|
37 8D 0 0.00000 0.01164 0.00000 0.00000 0.00322
|
||
|
38 8D+1 0.00000 0.00000 -0.00486 0.00000 0.00000
|
||
|
39 8D-1 -0.01526 0.00000 0.00000 -0.00871 0.00000
|
||
|
40 8D+2 0.00000 0.00021 0.00000 0.00000 0.00005
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00651 0.00000 0.00000 0.00185
|
||
|
43 9D+1 0.00000 0.00000 -0.00689 0.00000 0.00000
|
||
|
44 9D-1 -0.00747 0.00000 0.00000 -0.00207 0.00000
|
||
|
45 9D+2 0.00000 -0.00002 0.00000 0.00000 -0.00006
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00006
|
||
|
12 7PY 0.00000 0.00844
|
||
|
13 7PZ 0.00000 0.00000 0.00019
|
||
|
14 8D 0 0.00000 0.00000 0.00048 0.00253
|
||
|
15 8D+1 0.00035 0.00000 0.00000 0.00000 0.00220
|
||
|
16 8D-1 0.00000 -0.00099 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00001 0.00007 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00012 -0.00036 0.00000
|
||
|
20 9D+1 -0.00003 0.00000 0.00000 0.00000 -0.00022
|
||
|
21 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00001 0.00003 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 0.00148 -0.00583 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00218 0.01121 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00421 0.00924 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00148 -0.00292 0.00000
|
||
|
28 5PX 0.00374 0.00000 0.00000 0.00000 0.02360
|
||
|
29 5PY 0.00000 -0.03879 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00742 -0.02092 0.00000
|
||
|
31 6PX 0.00260 0.00000 0.00000 0.00000 0.01643
|
||
|
32 6PY 0.00000 -0.03416 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00370 -0.01124 0.00000
|
||
|
34 7PX 0.00019 0.00000 0.00000 0.00000 0.00119
|
||
|
35 7PY 0.00000 -0.00985 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00016 0.00072 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00038 0.00136 0.00000
|
||
|
38 8D+1 -0.00022 0.00000 0.00000 0.00000 -0.00137
|
||
|
39 8D-1 0.00000 -0.00103 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00001 0.00003 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00020 0.00073 0.00000
|
||
|
43 9D+1 -0.00031 0.00000 0.00000 0.00000 -0.00194
|
||
|
44 9D-1 0.00000 0.00043 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00001 0.00003 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00175
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00002 0.00000 0.00039
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
21 9D-1 -0.00058 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00024 0.00000 0.00648 0.00000
|
||
|
25 2S 0.00000 0.00058 0.00000 -0.00919 0.00000
|
||
|
26 3S 0.00000 0.00065 0.00000 -0.01205 0.00000
|
||
|
27 4S 0.00000 -0.00002 0.00000 -0.00134 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00232
|
||
|
29 5PY 0.02639 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 -0.00036 0.00000 -0.00346 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00161
|
||
|
32 6PY 0.01840 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 -0.00022 0.00000 -0.00125 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
35 7PY 0.00217 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00002 0.00000 -0.00003 0.00000
|
||
|
37 8D 0 0.00000 0.00003 0.00000 0.00005 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
39 8D-1 -0.00089 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00002 0.00000 0.00001 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
44 9D-1 -0.00130 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00020
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00032 0.00000 1.04559
|
||
|
25 2S 0.00000 0.00071 0.00000 -0.09230 0.23593
|
||
|
26 3S 0.00000 0.00101 0.00000 -0.15011 0.29175
|
||
|
27 4S 0.00000 0.00014 0.00000 -0.01429 0.02443
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00802 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00035 0.00000 -0.02319 0.05033
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00538 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00009 0.00000 -0.00018 0.01786
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00046 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 -0.00001 0.00000 -0.00096 0.00280
|
||
|
37 8D 0 0.00000 -0.00002 0.00000 -0.00050 0.00174
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00034 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 -0.00015 -0.00005
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00001 0.00000 -0.00234 0.00104
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00008 -0.00018
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.38046
|
||
|
27 4S 0.04368 0.01279
|
||
|
28 5PX 0.00000 0.00000 0.25351
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.46971
|
||
|
30 5PZ 0.12644 0.05770 0.00000 0.00000 0.29507
|
||
|
31 6PX 0.00000 0.00000 0.17651 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.34905 0.00000
|
||
|
33 6PZ 0.05138 0.02717 0.00000 0.00000 0.14646
|
||
|
34 7PX 0.00000 0.00000 0.01282 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.05888 0.00000
|
||
|
36 7PZ 0.00103 -0.00144 0.00000 0.00000 -0.00761
|
||
|
37 8D 0 -0.00199 -0.00301 0.00000 0.00000 -0.01601
|
||
|
38 8D+1 0.00000 0.00000 -0.01474 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.00871 0.00000
|
||
|
40 8D+2 -0.00019 -0.00010 0.00000 0.00000 -0.00046
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00071 -0.00151 0.00000 0.00000 -0.00833
|
||
|
43 9D+1 0.00000 0.00000 -0.02089 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -0.01858 0.00000
|
||
|
45 9D+2 -0.00049 -0.00018 0.00000 0.00000 -0.00067
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.12290
|
||
|
32 6PY 0.00000 0.26481
|
||
|
33 6PZ 0.00000 0.00000 0.07473
|
||
|
34 7PX 0.00893 0.00000 0.00000 0.00065
|
||
|
35 7PY 0.00000 0.04883 0.00000 0.00000 0.01213
|
||
|
36 7PZ 0.00000 0.00000 -0.00352 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00779 0.00000 0.00000
|
||
|
38 8D+1 -0.01027 0.00000 0.00000 -0.00075 0.00000
|
||
|
39 8D-1 0.00000 -0.00469 0.00000 0.00000 0.00057
|
||
|
40 8D+2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00414 0.00000 0.00000
|
||
|
43 9D+1 -0.01454 0.00000 0.00000 -0.00106 0.00000
|
||
|
44 9D-1 0.00000 -0.01268 0.00000 0.00000 -0.00128
|
||
|
45 9D+2 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00035
|
||
|
37 8D 0 0.00056 0.00101
|
||
|
38 8D+1 0.00000 0.00000 0.00086
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00074
|
||
|
40 8D+2 0.00002 0.00003 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00028 0.00052 0.00000 0.00000 0.00001
|
||
|
43 9D+1 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00071 0.00000
|
||
|
45 9D+2 0.00003 0.00005 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00027
|
||
|
43 9D+1 0.00000 0.00000 0.00172
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00097
|
||
|
45 9D+2 0.00000 0.00002 0.00000 0.00000 0.00001
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 1.04213
|
||
|
2 2S -0.09068 0.24282
|
||
|
3 3S -0.11476 0.25628 0.34331
|
||
|
4 4S -0.01239 0.02900 0.03494 0.00407
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11537
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.02689 -0.05434 -0.18420 -0.01103 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05640
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.01613 -0.03758 -0.07321 -0.00431 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00252
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00073 0.00140 -0.00069 0.00024 0.00000
|
||
|
14 8D 0 -0.00014 0.00239 -0.01088 -0.00040 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01592
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00020 -0.00012 -0.00053 -0.00005 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00190 0.00226 0.00497 0.00074 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00156
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00031 -0.00069 -0.00096 -0.00012 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00335 -0.00429 0.04120 0.00761 0.00000
|
||
|
25 2S -0.00368 0.00150 -0.07077 -0.01157 0.00000
|
||
|
26 3S 0.01481 -0.04571 -0.11727 -0.01986 0.00000
|
||
|
27 4S 0.01078 -0.02577 -0.01556 -0.00408 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.17101
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.03396 -0.08071 0.01239 -0.01075 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.11907
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.01079 -0.02104 0.03207 -0.00263 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00865
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ -0.00312 0.00665 0.00355 0.00063 0.00000
|
||
|
37 8D 0 -0.00383 0.00798 0.00189 0.00079 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00995
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 -0.00014 0.00039 0.00028 0.00005 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00317 0.00343 0.00005 0.00031 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01409
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 -0.00044 0.00106 0.00105 0.00013 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.09564
|
||
|
7 5PZ 0.00000 0.25956
|
||
|
8 6PX 0.00000 0.00000 0.02757
|
||
|
9 6PY 0.03656 0.00000 0.00000 0.01397
|
||
|
10 6PZ 0.00000 0.08565 0.00000 0.00000 0.03481
|
||
|
11 7PX 0.00000 0.00000 0.00123 0.00000 0.00000
|
||
|
12 7PY -0.00121 0.00000 0.00000 -0.00046 0.00000
|
||
|
13 7PZ 0.00000 0.00523 0.00000 0.00000 0.00205
|
||
|
14 8D 0 0.00000 0.02381 0.00000 0.00000 0.00649
|
||
|
15 8D+1 0.00000 0.00000 0.00778 0.00000 0.00000
|
||
|
16 8D-1 0.01265 0.00000 0.00000 0.00483 0.00000
|
||
|
17 8D+2 0.00000 0.00067 0.00000 0.00000 0.00016
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00232 0.00000 0.00000 0.00040
|
||
|
20 9D+1 0.00000 0.00000 -0.00076 0.00000 0.00000
|
||
|
21 9D-1 -0.00436 0.00000 0.00000 -0.00167 0.00000
|
||
|
22 9D+2 0.00000 0.00038 0.00000 0.00000 0.00008
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.02902 0.00000 0.00000 0.01366
|
||
|
25 2S 0.00000 0.06273 0.00000 0.00000 -0.01296
|
||
|
26 3S 0.00000 0.04294 0.00000 0.00000 -0.02491
|
||
|
27 4S 0.00000 -0.02908 0.00000 0.00000 -0.01189
|
||
|
28 5PX 0.00000 0.00000 0.08361 0.00000 0.00000
|
||
|
29 5PY 0.17238 0.00000 0.00000 0.06589 0.00000
|
||
|
30 5PZ 0.00000 -0.21177 0.00000 0.00000 -0.07550
|
||
|
31 6PX 0.00000 0.00000 0.05821 0.00000 0.00000
|
||
|
32 6PY 0.11484 0.00000 0.00000 0.04389 0.00000
|
||
|
33 6PZ 0.00000 -0.11884 0.00000 0.00000 -0.04258
|
||
|
34 7PX 0.00000 0.00000 0.00423 0.00000 0.00000
|
||
|
35 7PY 0.00921 0.00000 0.00000 0.00352 0.00000
|
||
|
36 7PZ 0.00000 0.00491 0.00000 0.00000 0.00081
|
||
|
37 8D 0 0.00000 0.01164 0.00000 0.00000 0.00322
|
||
|
38 8D+1 0.00000 0.00000 -0.00486 0.00000 0.00000
|
||
|
39 8D-1 -0.00754 0.00000 0.00000 -0.00288 0.00000
|
||
|
40 8D+2 0.00000 0.00021 0.00000 0.00000 0.00005
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00651 0.00000 0.00000 0.00185
|
||
|
43 9D+1 0.00000 0.00000 -0.00689 0.00000 0.00000
|
||
|
44 9D-1 -0.00957 0.00000 0.00000 -0.00366 0.00000
|
||
|
45 9D+2 0.00000 -0.00002 0.00000 0.00000 -0.00006
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00006
|
||
|
12 7PY 0.00000 0.00002
|
||
|
13 7PZ 0.00000 0.00000 0.00019
|
||
|
14 8D 0 0.00000 0.00000 0.00048 0.00253
|
||
|
15 8D+1 0.00035 0.00000 0.00000 0.00000 0.00220
|
||
|
16 8D-1 0.00000 -0.00016 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00001 0.00007 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00012 -0.00036 0.00000
|
||
|
20 9D+1 -0.00003 0.00000 0.00000 0.00000 -0.00022
|
||
|
21 9D-1 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00001 0.00003 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 0.00148 -0.00583 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00218 0.01121 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00421 0.00924 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00148 -0.00292 0.00000
|
||
|
28 5PX 0.00374 0.00000 0.00000 0.00000 0.02360
|
||
|
29 5PY 0.00000 -0.00219 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00742 -0.02092 0.00000
|
||
|
31 6PX 0.00260 0.00000 0.00000 0.00000 0.01643
|
||
|
32 6PY 0.00000 -0.00146 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00370 -0.01124 0.00000
|
||
|
34 7PX 0.00019 0.00000 0.00000 0.00000 0.00119
|
||
|
35 7PY 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00016 0.00072 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00038 0.00136 0.00000
|
||
|
38 8D+1 -0.00022 0.00000 0.00000 0.00000 -0.00137
|
||
|
39 8D-1 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00001 0.00003 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00020 0.00073 0.00000
|
||
|
43 9D+1 -0.00031 0.00000 0.00000 0.00000 -0.00194
|
||
|
44 9D-1 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00001 0.00003 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00167
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00002 0.00000 0.00039
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
21 9D-1 -0.00058 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00024 0.00000 0.00648 0.00000
|
||
|
25 2S 0.00000 0.00058 0.00000 -0.00919 0.00000
|
||
|
26 3S 0.00000 0.00065 0.00000 -0.01205 0.00000
|
||
|
27 4S 0.00000 -0.00002 0.00000 -0.00134 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00232
|
||
|
29 5PY 0.02280 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 -0.00036 0.00000 -0.00346 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00161
|
||
|
32 6PY 0.01519 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 -0.00022 0.00000 -0.00125 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
35 7PY 0.00122 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00002 0.00000 -0.00003 0.00000
|
||
|
37 8D 0 0.00000 0.00003 0.00000 0.00005 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
39 8D-1 -0.00100 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00002 0.00000 0.00001 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
44 9D-1 -0.00127 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00020
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00032 0.00000 1.04559
|
||
|
25 2S 0.00000 0.00071 0.00000 -0.09230 0.23593
|
||
|
26 3S 0.00000 0.00101 0.00000 -0.15011 0.29175
|
||
|
27 4S 0.00000 0.00014 0.00000 -0.01429 0.02443
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00786 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00035 0.00000 -0.02319 0.05033
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00523 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00009 0.00000 -0.00018 0.01786
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00042 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 -0.00001 0.00000 -0.00096 0.00280
|
||
|
37 8D 0 0.00000 -0.00002 0.00000 -0.00050 0.00174
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00034 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 -0.00015 -0.00005
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 -0.00001 0.00000 -0.00234 0.00104
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00008 -0.00018
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.38046
|
||
|
27 4S 0.04368 0.01279
|
||
|
28 5PX 0.00000 0.00000 0.25351
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.31070
|
||
|
30 5PZ 0.12644 0.05770 0.00000 0.00000 0.29507
|
||
|
31 6PX 0.00000 0.00000 0.17651 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.20699 0.00000
|
||
|
33 6PZ 0.05138 0.02717 0.00000 0.00000 0.14646
|
||
|
34 7PX 0.00000 0.00000 0.01282 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.01660 0.00000
|
||
|
36 7PZ 0.00103 -0.00144 0.00000 0.00000 -0.00761
|
||
|
37 8D 0 -0.00199 -0.00301 0.00000 0.00000 -0.01601
|
||
|
38 8D+1 0.00000 0.00000 -0.01474 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 -0.01359 0.00000
|
||
|
40 8D+2 -0.00019 -0.00010 0.00000 0.00000 -0.00046
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00071 -0.00151 0.00000 0.00000 -0.00833
|
||
|
43 9D+1 0.00000 0.00000 -0.02089 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 -0.01725 0.00000
|
||
|
45 9D+2 -0.00049 -0.00018 0.00000 0.00000 -0.00067
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.12290
|
||
|
32 6PY 0.00000 0.13789
|
||
|
33 6PZ 0.00000 0.00000 0.07473
|
||
|
34 7PX 0.00893 0.00000 0.00000 0.00065
|
||
|
35 7PY 0.00000 0.01106 0.00000 0.00000 0.00089
|
||
|
36 7PZ 0.00000 0.00000 -0.00352 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00779 0.00000 0.00000
|
||
|
38 8D+1 -0.01027 0.00000 0.00000 -0.00075 0.00000
|
||
|
39 8D-1 0.00000 -0.00906 0.00000 0.00000 -0.00073
|
||
|
40 8D+2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00414 0.00000 0.00000
|
||
|
43 9D+1 -0.01454 0.00000 0.00000 -0.00106 0.00000
|
||
|
44 9D-1 0.00000 -0.01149 0.00000 0.00000 -0.00092
|
||
|
45 9D+2 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00035
|
||
|
37 8D 0 0.00056 0.00101
|
||
|
38 8D+1 0.00000 0.00000 0.00086
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00059
|
||
|
40 8D+2 0.00002 0.00003 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00028 0.00052 0.00000 0.00000 0.00001
|
||
|
43 9D+1 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00075 0.00000
|
||
|
45 9D+2 0.00003 0.00005 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00027
|
||
|
43 9D+1 0.00000 0.00000 0.00172
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00096
|
||
|
45 9D+2 0.00000 0.00002 0.00000 0.00000 0.00001
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 N 1S 2.08426
|
||
|
2 2S -0.03925 0.48565
|
||
|
3 3S -0.04171 0.40760 0.68662
|
||
|
4 4S -0.00177 0.02325 0.05192 0.00814
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.23073
|
||
|
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 0.05890
|
||
|
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 0.00072
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00012 0.00437 0.00066 0.00000
|
||
|
25 2S -0.00006 0.00044 -0.04176 -0.00579 0.00000
|
||
|
26 3S 0.00169 -0.02965 -0.12534 -0.02022 0.00000
|
||
|
27 4S 0.00128 -0.01727 -0.01939 -0.00684 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.02542
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ -0.00134 0.03204 -0.00447 0.00101 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.05420
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ -0.00283 0.02318 -0.03636 0.00117 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00227
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00039 -0.00442 -0.00377 -0.00058 0.00000
|
||
|
37 8D 0 -0.00032 0.00351 0.00032 0.00001 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00317
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 -0.00111 0.00355 0.00003 0.00003 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.01128
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.58909
|
||
|
7 5PZ 0.00000 0.51911
|
||
|
8 6PX 0.00000 0.00000 0.05515
|
||
|
9 6PY 0.19504 0.00000 0.00000 0.25482
|
||
|
10 6PZ 0.00000 0.08944 0.00000 0.00000 0.06961
|
||
|
11 7PX 0.00000 0.00000 0.00144 0.00000 0.00000
|
||
|
12 7PY 0.00793 0.00000 0.00000 0.02499 0.00000
|
||
|
13 7PZ 0.00000 0.00150 0.00000 0.00000 0.00240
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 -0.00174 0.00000 0.00000 0.00289
|
||
|
25 2S 0.00000 0.02783 0.00000 0.00000 -0.01275
|
||
|
26 3S 0.00000 0.02306 0.00000 0.00000 -0.03165
|
||
|
27 4S 0.00000 -0.00520 0.00000 0.00000 -0.00810
|
||
|
28 5PX 0.00000 0.00000 0.02914 0.00000 0.00000
|
||
|
29 5PY 0.00693 0.00000 0.00000 -0.01013 0.00000
|
||
|
30 5PZ 0.00000 0.11418 0.00000 0.00000 0.01937
|
||
|
31 6PX 0.00000 0.00000 0.06433 0.00000 0.00000
|
||
|
32 6PY 0.00113 0.00000 0.00000 -0.04526 0.00000
|
||
|
33 6PZ 0.00000 0.05322 0.00000 0.00000 0.00720
|
||
|
34 7PX 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
35 7PY -0.00637 0.00000 0.00000 -0.02280 0.00000
|
||
|
36 7PZ 0.00000 0.00052 0.00000 0.00000 0.00043
|
||
|
37 8D 0 0.00000 0.00612 0.00000 0.00000 -0.00013
|
||
|
38 8D+1 0.00000 0.00000 0.00134 0.00000 0.00000
|
||
|
39 8D-1 0.00363 0.00000 0.00000 0.00160 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00090 0.00000 0.00000 -0.00081
|
||
|
43 9D+1 0.00000 0.00000 0.00696 0.00000 0.00000
|
||
|
44 9D-1 0.00682 0.00000 0.00000 0.00289 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00011
|
||
|
12 7PY 0.00000 0.00846
|
||
|
13 7PZ 0.00000 0.00000 0.00038
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00507
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00439
|
||
|
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 -0.00037 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 0.00013 -0.00091 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.00103 0.00732 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00362 0.00354 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00150 -0.00012 0.00000
|
||
|
28 5PX 0.00061 0.00000 0.00000 0.00000 0.00973
|
||
|
29 5PY 0.00000 -0.00332 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 -0.00059 0.01281 0.00000
|
||
|
31 6PX 0.00203 0.00000 0.00000 0.00000 0.00864
|
||
|
32 6PY 0.00000 -0.01392 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 -0.00162 -0.00017 0.00000
|
||
|
34 7PX 0.00032 0.00000 0.00000 0.00000 0.00011
|
||
|
35 7PY 0.00000 -0.00851 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00020 0.00005 0.00000
|
||
|
37 8D 0 0.00000 0.00000 -0.00001 0.00049 0.00000
|
||
|
38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00094
|
||
|
39 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 -0.00004 -0.00011 0.00000
|
||
|
43 9D+1 0.00007 0.00000 0.00000 0.00000 0.00111
|
||
|
44 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00343
|
||
|
17 8D+2 0.00000 0.00001
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00078
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
21 9D-1 -0.00060 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 0.00000 0.00162 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.00881 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.01039 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00141
|
||
|
29 5PY 0.01014 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 -0.00022 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00201
|
||
|
32 6PY 0.00883 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 -0.00073 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
35 7PY 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
39 8D-1 0.00064 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
44 9D-1 0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00040
|
||
|
22 9D+2 0.00000 0.00001
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 0.00000 0.00000 0.00000 2.09117
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.04157 0.47185
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.05518 0.46227
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.00200 0.01896
|
||
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 5PY -0.00483 0.00000 0.00000 0.00000 0.00000
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 6PY -0.00660 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 -0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.76091
|
||
|
27 4S 0.06374 0.02557
|
||
|
28 5PX 0.00000 0.00000 0.50701
|
||
|
29 5PY 0.00000 0.00000 0.00000 0.78041
|
||
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59013
|
||
|
31 6PX 0.00000 0.00000 0.17696 0.00000 0.00000
|
||
|
32 6PY 0.00000 0.00000 0.00000 0.27872 0.00000
|
||
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.14683
|
||
|
34 7PX 0.00000 0.00000 0.00335 0.00000 0.00000
|
||
|
35 7PY 0.00000 0.00000 0.00000 0.00987 0.00000
|
||
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00199
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 6PX 0.24579
|
||
|
32 6PY 0.00000 0.40270
|
||
|
33 6PZ 0.00000 0.00000 0.14947
|
||
|
34 7PX 0.01019 0.00000 0.00000 0.00130
|
||
|
35 7PY 0.00000 0.03418 0.00000 0.00000 0.01301
|
||
|
36 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
|
||
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PZ 0.00071
|
||
|
37 8D 0 0.00000 0.00201
|
||
|
38 8D+1 0.00000 0.00000 0.00171
|
||
|
39 8D-1 0.00000 0.00000 0.00000 0.00134
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00000 0.00053 0.00000 0.00000 0.00000
|
||
|
43 9D+1 0.00000 0.00000 0.00125 0.00000 0.00000
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00076 0.00000
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D-2 0.00000
|
||
|
42 9D 0 0.00000 0.00055
|
||
|
43 9D+1 0.00000 0.00000 0.00344
|
||
|
44 9D-1 0.00000 0.00000 0.00000 0.00193
|
||
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46
|
||
|
46 9D-2 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 N 1S 1.99924 0.99962 0.99962 0.00000
|
||
|
2 2S 0.88852 0.44426 0.44426 0.00000
|
||
|
3 3S 0.87807 0.43903 0.43903 0.00000
|
||
|
4 4S 0.05100 0.02550 0.02550 0.00000
|
||
|
5 5PX 0.38669 0.19335 0.19335 0.00000
|
||
|
6 5PY 0.80420 0.64445 0.15975 0.48471
|
||
|
7 5PZ 0.82893 0.41447 0.41447 0.00000
|
||
|
8 6PX 0.22170 0.11085 0.11085 0.00000
|
||
|
9 6PY 0.40116 0.32854 0.07262 0.25592
|
||
|
10 6PZ 0.13791 0.06895 0.06895 0.00000
|
||
|
11 7PX 0.00531 0.00266 0.00266 0.00000
|
||
|
12 7PY 0.01559 0.01688 -0.00129 0.01817
|
||
|
13 7PZ -0.00381 -0.00190 -0.00190 0.00000
|
||
|
14 8D 0 0.02761 0.01381 0.01381 0.00000
|
||
|
15 8D+1 0.02471 0.01235 0.01235 0.00000
|
||
|
16 8D-1 0.02334 0.01251 0.01083 0.00168
|
||
|
17 8D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.01841 -0.00920 -0.00920 0.00000
|
||
|
20 9D+1 -0.00374 -0.00187 -0.00187 0.00000
|
||
|
21 9D-1 -0.01205 -0.00610 -0.00595 -0.00015
|
||
|
22 9D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 O 1S 1.99932 0.99966 0.99966 0.00000
|
||
|
25 2S 0.87691 0.43845 0.43845 0.00000
|
||
|
26 3S 1.03916 0.51958 0.51958 0.00000
|
||
|
27 4S 0.04886 0.02443 0.02443 0.00000
|
||
|
28 5PX 0.75081 0.37540 0.37540 0.00000
|
||
|
29 5PY 1.06779 0.62473 0.44306 0.18168
|
||
|
30 5PZ 0.90776 0.45388 0.45388 0.00000
|
||
|
31 6PX 0.56014 0.28007 0.28007 0.00000
|
||
|
32 6PY 0.65979 0.36127 0.29852 0.06276
|
||
|
33 6PZ 0.33535 0.16767 0.16767 0.00000
|
||
|
34 7PX 0.02193 0.01096 0.01096 0.00000
|
||
|
35 7PY 0.01934 0.00705 0.01228 -0.00523
|
||
|
36 7PZ -0.01249 -0.00624 -0.00624 0.00000
|
||
|
37 8D 0 0.01253 0.00627 0.00627 0.00000
|
||
|
38 8D+1 0.00839 0.00419 0.00419 0.00000
|
||
|
39 8D-1 0.00791 0.00503 0.00288 0.00215
|
||
|
40 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9D 0 0.00351 0.00176 0.00176 0.00000
|
||
|
43 9D+1 0.02406 0.01203 0.01203 0.00000
|
||
|
44 9D-1 0.01294 0.00563 0.00731 -0.00168
|
||
|
45 9D+2 0.00001 0.00000 0.00000 0.00000
|
||
|
46 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 N 6.568695 0.087290
|
||
|
2 O 0.087290 8.256725
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 N 1.014540 -0.254210
|
||
|
2 O -0.254210 0.493879
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 N 0.344015 0.760330
|
||
|
2 O -0.344015 0.239670
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 N 0.344015 0.760330
|
||
|
2 O -0.344015 0.239670
|
||
|
Electronic spatial extent (au): <R**2>= 41.3580
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.2928 Tot= 0.2928
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -9.7539 YY= -10.7965 ZZ= -11.3119
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.8669 YY= -0.1758 ZZ= -0.6911
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4855 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.2692 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.6230 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -7.5772 YYYY= -8.8831 ZZZZ= -30.7897 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -2.7434 XXZZ= -5.9795 YYZZ= -7.0381
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 2.574115810010D+01 E-N=-3.565645624288D+02 KE= 1.289964506472D+02
|
||
|
Symmetry A1 KE= 1.183892064736D+02
|
||
|
Symmetry A2 KE= 1.470121137952D-36
|
||
|
Symmetry B1 KE= 3.924771369494D+00
|
||
|
Symmetry B2 KE= 6.682472804164D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.713096 29.204062
|
||
|
2 O -15.748104 22.139681
|
||
|
3 O -1.622559 2.819612
|
||
|
4 O -0.968456 2.796262
|
||
|
5 O -0.778692 2.234987
|
||
|
6 O -0.703597 2.130397
|
||
|
7 O -0.660387 1.962386
|
||
|
8 O -0.412973 2.421679
|
||
|
9 V 0.069585 1.480364
|
||
|
10 V 0.099568 0.210098
|
||
|
11 V 0.141164 0.281389
|
||
|
12 V 0.150105 0.253675
|
||
|
13 V 0.163356 0.557200
|
||
|
14 V 0.222930 0.305826
|
||
|
15 V 0.238498 0.373871
|
||
|
16 V 0.251733 0.712198
|
||
|
17 V 0.389838 0.782060
|
||
|
18 V 0.615900 2.195522
|
||
|
19 V 0.626180 0.803509
|
||
|
20 V 0.628368 0.850736
|
||
|
21 V 0.807659 1.086724
|
||
|
22 V 0.819665 1.107529
|
||
|
23 V 0.873082 2.034886
|
||
|
24 V 0.915514 1.705804
|
||
|
25 V 0.999642 2.390451
|
||
|
26 V 1.031977 2.442047
|
||
|
27 V 1.078745 1.275959
|
||
|
28 V 1.078842 1.277281
|
||
|
29 V 1.200682 2.389754
|
||
|
30 V 1.232580 2.667915
|
||
|
31 V 1.277036 3.629567
|
||
|
32 V 1.534933 3.603562
|
||
|
33 V 1.672401 3.414386
|
||
|
34 V 1.691651 3.520920
|
||
|
35 V 2.098548 3.370360
|
||
|
36 V 2.361920 3.281399
|
||
|
37 V 2.362069 3.281435
|
||
|
38 V 2.458946 3.429419
|
||
|
39 V 2.470524 3.421106
|
||
|
40 V 2.797440 4.362613
|
||
|
41 V 3.336171 5.671758
|
||
|
42 V 3.521998 4.831287
|
||
|
43 V 3.522148 4.831603
|
||
|
44 V 3.819361 5.219230
|
||
|
45 V 3.822454 5.217163
|
||
|
46 V 4.000244 6.166786
|
||
|
Total kinetic energy from orbitals= 1.314181300965D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.986726 1.947884 -0.961158
|
||
|
2 Atom -0.646331 1.193056 -0.546725
|
||
|
--------------------------------------------------------
|
||
|
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 -0.9867 -38.056 -13.579 -12.694 1.0000 0.0000 0.0000
|
||
|
1 N(14) Bbb -0.9612 -37.070 -13.227 -12.365 0.0000 0.0000 1.0000
|
||
|
Bcc 1.9479 75.126 26.807 25.059 0.0000 1.0000 0.0000
|
||
|
|
||
|
Baa -0.6463 46.768 16.688 15.600 1.0000 0.0000 0.0000
|
||
|
2 O(17) Bbb -0.5467 39.561 14.116 13.196 0.0000 0.0000 1.0000
|
||
|
Bcc 1.1931 -86.329 -30.804 -28.796 0.0000 1.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 6.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N1O1(2)\LOOS\04-Apr-2
|
||
|
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512
|
||
|
2729\\Version=ES64L-G09RevD.01\HF=-129.262657\MP2=-129.6079577\MP3=-12
|
||
|
9.6014506\PUHF=-129.262657\PMP2-0=-129.6079577\MP4SDQ=-129.6133722\CCS
|
||
|
D=-129.6109669\CCSD(T)=-129.6247681\RMSD=2.269e-09\PG=C*V [C*(N1O1)]\\
|
||
|
@
|
||
|
|
||
|
|
||
|
NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE.
|
||
|
Job cpu time: 0 days 0 hours 27 minutes 39.9 seconds.
|
||
|
File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 19:17:23 2019.
|