2246 lines
139 KiB
Plaintext
2246 lines
139 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NH3.inp
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Output=NH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109857.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109858.
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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 19:15:21 2019, MaxMem= 13421772800 cpu: 2.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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N
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X 1 1.
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H 1 RNH 2 XNH
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H 1 RNH 2 XNH 3 120. 0
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H 1 RNH 2 XNH 3 240. 0
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Variables:
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RNH 1.01719
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XNH 113.26167
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 14 1 1 1
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AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
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NucSpn= 2 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 1.3
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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 1 0 0.934507 0.000000 -0.401722
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3 1 0 -0.467254 -0.809307 -0.401722
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4 1 0 -0.467254 0.809307 -0.401722
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 N 0.000000
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2 H 1.017194 0.000000
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3 H 1.017194 1.618614 0.000000
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4 H 1.017194 1.618614 1.618614 0.000000
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Stoichiometry H3N
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Framework group C3V[C3(N),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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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 0.120516
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2 1 0 0.000000 0.934507 -0.281205
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3 1 0 0.809307 -0.467254 -0.281205
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4 1 0 -0.809307 -0.467254 -0.281205
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---------------------------------------------------------------------
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Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
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Leave Link 202 at Thu Apr 4 19:15:21 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: 2 primitive shells out of 46 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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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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 0.227743117972
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0.2300000000D+00 0.1000000000D+01
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Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.765963069361 -0.531400608601
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.765963069361 -0.531400608601
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.765963069361 -0.531400608601
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.765963069361 -0.531400608601
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.765963069361 -0.531400608601
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 15 S 3 bf 33 - 33 1.529368880212 -0.882981534680 -0.531400608601
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 16 S 1 bf 34 - 34 1.529368880212 -0.882981534680 -0.531400608601
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 1 bf 35 - 35 1.529368880212 -0.882981534680 -0.531400608601
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 18 P 1 bf 36 - 38 1.529368880212 -0.882981534680 -0.531400608601
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 19 P 1 bf 39 - 41 1.529368880212 -0.882981534680 -0.531400608601
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 20 S 3 bf 42 - 42 -1.529368880212 -0.882981534680 -0.531400608601
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 21 S 1 bf 43 - 43 -1.529368880212 -0.882981534680 -0.531400608601
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 22 S 1 bf 44 - 44 -1.529368880212 -0.882981534680 -0.531400608601
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 23 P 1 bf 45 - 47 -1.529368880212 -0.882981534680 -0.531400608601
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 24 P 1 bf 48 - 50 -1.529368880212 -0.882981534680 -0.531400608601
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0.1410000000D+00 0.1000000000D+01
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There are 34 symmetry adapted cartesian basis functions of A' symmetry.
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There are 18 symmetry adapted cartesian basis functions of A" symmetry.
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There are 32 symmetry adapted basis functions of A' symmetry.
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There are 18 symmetry adapted basis functions of A" symmetry.
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50 basis functions, 76 primitive gaussians, 52 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 11.9056721986 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 19:15:21 2019, MaxMem= 13421772800 cpu: 1.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 50 RedAO= T EigKep= 1.58D-03 NBF= 32 18
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18
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Leave Link 302 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 3.7
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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 19:15:22 2019, MaxMem= 13421772800 cpu: 0.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -56.3275887136217
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (E) (E) (A1)
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Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
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(E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1)
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(E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E)
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(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
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(E)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 3.9
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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=1695568.
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IVT= 28478 IEndB= 28478 NGot= 13421772800 MDV= 13420919579
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LenX= 13420919579 LenY= 13420916434
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -56.1083621195699
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DIIS: error= 4.54D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -56.1083621195699 IErMin= 1 ErrMin= 4.54D-02
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ErrMax= 4.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
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IDIUse=3 WtCom= 5.46D-01 WtEn= 4.54D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.386 Goal= None Shift= 0.000
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GapD= 0.386 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=5.96D-03 MaxDP=1.35D-01 OVMax= 1.46D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -56.1614526712238 Delta-E= -0.053090551654 Rises=F Damp=T
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DIIS: error= 1.40D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -56.1614526712238 IErMin= 2 ErrMin= 1.40D-02
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ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.24D-01
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IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01
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Coeff-Com: -0.306D+00 0.131D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.263D+00 0.126D+01
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Gap= 0.465 Goal= None Shift= 0.000
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RMSDP=1.74D-03 MaxDP=2.45D-02 DE=-5.31D-02 OVMax= 5.91D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -56.2048434638468 Delta-E= -0.043390792623 Rises=F Damp=F
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DIIS: error= 1.07D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -56.2048434638468 IErMin= 3 ErrMin= 1.07D-03
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|
ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 1.15D-02
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02
|
|
Coeff-Com: 0.224D-01-0.119D+00 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.222D-01-0.118D+00 0.110D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=2.20D-04 MaxDP=2.46D-03 DE=-4.34D-02 OVMax= 5.00D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -56.2049835892438 Delta-E= -0.000140125397 Rises=F Damp=F
|
|
DIIS: error= 3.18D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -56.2049835892438 IErMin= 4 ErrMin= 3.18D-04
|
|
ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 8.79D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03
|
|
Coeff-Com: -0.664D-02 0.400D-01-0.497D+00 0.146D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.662D-02 0.399D-01-0.495D+00 0.146D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=1.11D-04 MaxDP=1.52D-03 DE=-1.40D-04 OVMax= 2.89D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -56.2050009247804 Delta-E= -0.000017335537 Rises=F Damp=F
|
|
DIIS: error= 5.44D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -56.2050009247804 IErMin= 5 ErrMin= 5.44D-05
|
|
ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 5.75D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01
|
|
Coeff: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-05 MaxDP=3.35D-04 DE=-1.73D-05 OVMax= 6.50D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -56.2050013886612 Delta-E= -0.000000463881 Rises=F Damp=F
|
|
DIIS: error= 7.77D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -56.2050013886612 IErMin= 6 ErrMin= 7.77D-06
|
|
ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.11D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01
|
|
Coeff: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=2.26D-06 MaxDP=2.98D-05 DE=-4.64D-07 OVMax= 9.39D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -56.2050013979298 Delta-E= -0.000000009269 Rises=F Damp=F
|
|
DIIS: error= 1.28D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -56.2050013979298 IErMin= 7 ErrMin= 1.28D-06
|
|
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 2.30D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00
|
|
Coeff-Com: 0.132D+01
|
|
Coeff: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00
|
|
Coeff: 0.132D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=3.56D-07 MaxDP=4.75D-06 DE=-9.27D-09 OVMax= 1.57D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -56.2050013982060 Delta-E= -0.000000000276 Rises=F Damp=F
|
|
DIIS: error= 2.87D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -56.2050013982060 IErMin= 8 ErrMin= 2.87D-07
|
|
ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 7.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01
|
|
Coeff-Com: -0.339D+00 0.130D+01
|
|
Coeff: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01
|
|
Coeff: -0.339D+00 0.130D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=7.99D-08 MaxDP=1.33D-06 DE=-2.76D-10 OVMax= 2.90D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -56.2050013982191 Delta-E= -0.000000000013 Rises=F Damp=F
|
|
DIIS: error= 8.27D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -56.2050013982191 IErMin= 9 ErrMin= 8.27D-08
|
|
ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 3.71D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02
|
|
Coeff-Com: 0.867D-01-0.545D+00 0.147D+01
|
|
Coeff: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02
|
|
Coeff: 0.867D-01-0.545D+00 0.147D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=2.66D-08 MaxDP=4.57D-07 DE=-1.31D-11 OVMax= 9.24D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -56.2050013982199 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 8.35D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -56.2050013982199 IErMin=10 ErrMin= 8.35D-09
|
|
ErrMax= 8.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 2.32D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02
|
|
Coeff-Com: 0.922D-02-0.124D-01-0.104D+00 0.111D+01
|
|
Coeff: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02
|
|
Coeff: 0.922D-02-0.124D-01-0.104D+00 0.111D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=3.31D-09 MaxDP=4.59D-08 DE=-7.53D-13 OVMax= 8.33D-08
|
|
|
|
SCF Done: E(ROHF) = -56.2050013982 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.33D-08 -V/T= 2.0025
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.606516354841D+01 PE=-1.555264735250D+02 EE= 3.135063637975D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 9.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.02D-04
|
|
Largest core mixing into a valence orbital is 2.99D-05
|
|
Largest valence mixing into a core orbital is 1.02D-04
|
|
Largest core mixing into a valence orbital is 2.99D-05
|
|
Range of M.O.s used for correlation: 2 50
|
|
NBasis= 50 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 49 NOA= 4 NOB= 4 NVA= 45 NVB= 45
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11402750D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11402750D+02
|
|
|
|
Singles contribution to E2= -0.2169086697D-15
|
|
Leave Link 801 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 3.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421555739
|
|
LASXX= 109482 LTotXX= 109482 LenRXX= 227274
|
|
LTotAB= 117792 MaxLAS= 205408 LenRXY= 0
|
|
NonZer= 336756 LenScr= 917504 LnRSAI= 205408
|
|
LnScr1= 720896 LExtra= 0 Total= 2071082
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421555739
|
|
LASXX= 109482 LTotXX= 109482 LenRXX= 208886
|
|
LTotAB= 99404 MaxLAS= 205408 LenRXY= 0
|
|
NonZer= 318368 LenScr= 917504 LnRSAI= 205408
|
|
LnScr1= 720896 LExtra= 0 Total= 2052694
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7514011844D-02 E2= -0.2309724409D-01
|
|
alpha-beta T2 = 0.4758319850D-01 E2= -0.1536157763D+00
|
|
beta-beta T2 = 0.7514011844D-02 E2= -0.2309724409D-01
|
|
ANorm= 0.1030830356D+01
|
|
E2 = -0.1998102645D+00 EUMP2 = -0.56404811662724D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.56205001398D+02 E(PMP2)= -0.56404811663D+02
|
|
Leave Link 804 at Thu Apr 4 19:15:23 2019, MaxMem= 13421772800 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 1 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=1646166.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.15753265D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.7729255D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1967234959
|
|
E3= -0.12618063D-01 EROMP3= -0.56417429725D+02
|
|
E4(SDQ)= -0.22540206D-02 ROMP4(SDQ)= -0.56419683746D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.19667506 E(Corr)= -56.401676460
|
|
NORM(A)= 0.10297657D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8173094D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1987369796
|
|
DE(Corr)= -0.20905072 E(CORR)= -56.414052122 Delta=-1.24D-02
|
|
NORM(A)= 0.10303265D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5922605D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2100630416
|
|
DE(Corr)= -0.20974854 E(CORR)= -56.414749943 Delta=-6.98D-04
|
|
NORM(A)= 0.10347002D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.3452163D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2200155297
|
|
DE(Corr)= -0.21316192 E(CORR)= -56.418163323 Delta=-3.41D-03
|
|
NORM(A)= 0.10401101D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.2436143D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2143999491
|
|
DE(Corr)= -0.21650793 E(CORR)= -56.421509331 Delta=-3.35D-03
|
|
NORM(A)= 0.10370584D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.1193975D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2148705858
|
|
DE(Corr)= -0.21470956 E(CORR)= -56.419710954 Delta= 1.80D-03
|
|
NORM(A)= 0.10373267D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.8740500D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2148672479
|
|
DE(Corr)= -0.21486863 E(CORR)= -56.419870025 Delta=-1.59D-04
|
|
NORM(A)= 0.10373292D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.2875247D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2148673352
|
|
DE(Corr)= -0.21486778 E(CORR)= -56.419869174 Delta= 8.52D-07
|
|
NORM(A)= 0.10373302D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.3203245D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2148672520
|
|
DE(Corr)= -0.21486717 E(CORR)= -56.419868563 Delta= 6.11D-07
|
|
NORM(A)= 0.10373306D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.3683165D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2148672917
|
|
DE(Corr)= -0.21486725 E(CORR)= -56.419868649 Delta=-8.53D-08
|
|
NORM(A)= 0.10373308D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.7778346D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2148672909
|
|
DE(Corr)= -0.21486727 E(CORR)= -56.419868668 Delta=-1.93D-08
|
|
NORM(A)= 0.10373308D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.93D-08 Conv= 1.00D-07 ErrA1= 8.78D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.96D-02
|
|
Time for triples= 941.73 seconds.
|
|
T4(CCSD)= -0.57112462D-02
|
|
T5(CCSD)= 0.19281124D-03
|
|
CCSD(T)= -0.56425387103D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1104.8
|
|
(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 (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253
|
|
Alpha virt. eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726
|
|
Alpha virt. eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075
|
|
Alpha virt. eigenvalues -- 0.34226 0.34226 0.46853 0.52764 0.53456
|
|
Alpha virt. eigenvalues -- 0.53456 0.61542 0.64037 0.64037 0.70777
|
|
Alpha virt. eigenvalues -- 0.70777 0.84369 0.91755 0.91755 1.13914
|
|
Alpha virt. eigenvalues -- 1.20982 1.20982 1.35825 1.80835 1.80835
|
|
Alpha virt. eigenvalues -- 1.94975 2.05580 2.05580 2.10312 2.32772
|
|
Alpha virt. eigenvalues -- 2.32772 2.38040 2.40671 2.40671 2.67533
|
|
Alpha virt. eigenvalues -- 2.90163 2.90163 3.09388 3.52692 3.52692
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253
|
|
1 1 N 1S 0.99732 -0.19473 0.00000 0.00000 -0.06251
|
|
2 2S 0.01768 0.40916 0.00000 0.00000 0.14311
|
|
3 3S -0.01099 0.26537 0.00000 0.00000 0.29477
|
|
4 4S -0.00465 0.02154 0.00000 0.00000 0.08249
|
|
5 5PX 0.00000 0.00000 0.45651 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.45651 0.00000
|
|
7 5PZ -0.00190 -0.07377 0.00000 0.00000 0.53789
|
|
8 6PX 0.00000 0.00000 0.18228 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.18228 0.00000
|
|
10 6PZ 0.00168 0.01387 0.00000 0.00000 0.38406
|
|
11 7PX 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00334 0.00000
|
|
13 7PZ 0.00049 -0.00597 0.00000 0.00000 0.07230
|
|
14 8D 0 -0.00017 -0.00064 0.00000 0.00000 -0.01605
|
|
15 8D+1 0.00000 0.00000 -0.02562 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.02562 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.01703 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.01703 0.00000 0.00000
|
|
19 9D 0 0.00034 0.00805 0.00000 0.00000 -0.01982
|
|
20 9D+1 0.00000 0.00000 0.00922 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00922 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.02448 0.00000
|
|
23 9D-2 0.00000 0.00000 0.02448 0.00000 0.00000
|
|
24 2 H 1S 0.00012 0.19884 0.00000 0.38589 -0.10532
|
|
25 2S 0.00338 0.01190 0.00000 0.18840 -0.04989
|
|
26 3S 0.00039 -0.00021 0.00000 0.00927 -0.00547
|
|
27 4PX 0.00000 0.00000 0.01715 0.00000 0.00000
|
|
28 4PY 0.00055 -0.03431 0.00000 -0.02547 0.01471
|
|
29 4PZ -0.00020 0.01007 0.00000 0.01838 0.01541
|
|
30 5PX 0.00000 0.00000 -0.00317 0.00000 0.00000
|
|
31 5PY -0.00122 -0.00569 0.00000 -0.02664 0.00459
|
|
32 5PZ 0.00058 -0.00099 0.00000 0.00449 0.01515
|
|
33 3 H 1S 0.00012 0.19884 0.33419 -0.19295 -0.10532
|
|
34 2S 0.00338 0.01190 0.16316 -0.09420 -0.04989
|
|
35 3S 0.00039 -0.00021 0.00803 -0.00464 -0.00547
|
|
36 4PX 0.00048 -0.02972 -0.01481 0.01846 0.01274
|
|
37 4PY -0.00027 0.01716 0.01846 0.00650 -0.00736
|
|
38 4PZ -0.00020 0.01007 0.01591 -0.00919 0.01541
|
|
39 5PX -0.00106 -0.00493 -0.02078 0.01016 0.00397
|
|
40 5PY 0.00061 0.00285 0.01016 -0.00904 -0.00229
|
|
41 5PZ 0.00058 -0.00099 0.00389 -0.00224 0.01515
|
|
42 4 H 1S 0.00012 0.19884 -0.33419 -0.19295 -0.10532
|
|
43 2S 0.00338 0.01190 -0.16316 -0.09420 -0.04989
|
|
44 3S 0.00039 -0.00021 -0.00803 -0.00464 -0.00547
|
|
45 4PX -0.00048 0.02972 -0.01481 -0.01846 -0.01274
|
|
46 4PY -0.00027 0.01716 -0.01846 0.00650 -0.00736
|
|
47 4PZ -0.00020 0.01007 -0.01591 -0.00919 0.01541
|
|
48 5PX 0.00106 0.00493 -0.02078 -0.01016 -0.00397
|
|
49 5PY 0.00061 0.00285 -0.01016 -0.00904 -0.00229
|
|
50 5PZ 0.00058 -0.00099 -0.00389 -0.00224 0.01515
|
|
6 7 8 9 10
|
|
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726
|
|
1 1 N 1S -0.03296 0.00000 0.00000 0.00066 0.05681
|
|
2 2S 0.04783 0.00000 0.00000 -0.05410 -0.23841
|
|
3 3S 0.40864 0.00000 0.00000 0.41118 0.65026
|
|
4 4S 2.16112 0.00000 0.00000 3.55281 5.04124
|
|
5 5PX 0.00000 -0.06375 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.06375 0.00000 0.00000
|
|
7 5PZ -0.04098 0.00000 0.00000 0.17558 0.01627
|
|
8 6PX 0.00000 -0.17541 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.17541 0.00000 0.00000
|
|
10 6PZ -0.13323 0.00000 0.00000 -0.06349 -0.24762
|
|
11 7PX 0.00000 -1.02147 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -1.02147 0.00000 0.00000
|
|
13 7PZ -0.21826 0.00000 0.00000 -1.86050 0.05585
|
|
14 8D 0 0.00245 0.00000 0.00000 -0.01870 0.01327
|
|
15 8D+1 0.00000 0.00072 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00209 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00209 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.02228 0.00000 0.00000 0.06290 -0.13306
|
|
20 9D+1 0.00000 0.02905 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.02905 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00213 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00213 0.00000 0.00000 0.00000
|
|
24 2 H 1S -0.00634 0.00000 -0.01114 -0.00912 0.00608
|
|
25 2S -0.42363 0.00000 0.45684 -1.02896 -1.05057
|
|
26 3S -0.74627 0.00000 3.74713 -0.49157 -0.78911
|
|
27 4PX 0.00000 -0.00226 0.00000 0.00000 0.00000
|
|
28 4PY -0.00230 0.00000 0.00309 0.03000 0.02616
|
|
29 4PZ 0.00047 0.00000 -0.00555 -0.01024 -0.00760
|
|
30 5PX 0.00000 0.06919 0.00000 0.00000 0.00000
|
|
31 5PY 0.06926 0.00000 -0.12250 0.12430 0.34449
|
|
32 5PZ -0.04114 0.00000 0.08146 0.16500 -0.30622
|
|
33 3 H 1S -0.00634 -0.00965 0.00557 -0.00912 0.00608
|
|
34 2S -0.42363 0.39564 -0.22842 -1.02896 -1.05057
|
|
35 3S -0.74627 3.24511 -1.87357 -0.49157 -0.78911
|
|
36 4PX -0.00199 0.00175 -0.00232 0.02598 0.02266
|
|
37 4PY 0.00115 -0.00232 -0.00092 -0.01500 -0.01308
|
|
38 4PZ 0.00047 -0.00480 0.00277 -0.01024 -0.00760
|
|
39 5PX 0.05998 -0.07458 0.08300 0.10765 0.29834
|
|
40 5PY -0.03463 0.08300 0.02127 -0.06215 -0.17224
|
|
41 5PZ -0.04114 0.07055 -0.04073 0.16500 -0.30622
|
|
42 4 H 1S -0.00634 0.00965 0.00557 -0.00912 0.00608
|
|
43 2S -0.42363 -0.39564 -0.22842 -1.02896 -1.05057
|
|
44 3S -0.74627 -3.24511 -1.87357 -0.49157 -0.78911
|
|
45 4PX 0.00199 0.00175 0.00232 -0.02598 -0.02266
|
|
46 4PY 0.00115 0.00232 -0.00092 -0.01500 -0.01308
|
|
47 4PZ 0.00047 0.00480 0.00277 -0.01024 -0.00760
|
|
48 5PX -0.05998 -0.07458 -0.08300 -0.10765 -0.29834
|
|
49 5PY -0.03463 -0.08300 0.02127 -0.06215 -0.17224
|
|
50 5PZ -0.04114 -0.07055 -0.04073 0.16500 -0.30622
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.04280
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06409
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.42180
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.02838
|
|
5 5PX -0.10938 0.00000 0.26040 0.00000 0.00000
|
|
6 5PY 0.00000 0.10938 0.00000 0.26040 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04974
|
|
8 6PX 0.48020 0.00000 0.18699 0.00000 0.00000
|
|
9 6PY 0.00000 -0.48020 0.00000 0.18699 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.13812
|
|
11 7PX 3.25970 0.00000 -0.27977 0.00000 0.00000
|
|
12 7PY 0.00000 -3.25970 0.00000 -0.27977 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.24895
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.04182
|
|
15 8D+1 0.01188 0.00000 0.00086 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01188 0.00000 0.00086 0.00000
|
|
17 8D+2 0.00000 -0.00822 0.00000 0.02865 0.00000
|
|
18 8D-2 0.00822 0.00000 0.02865 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.17963
|
|
20 9D+1 -0.13432 0.00000 -0.01648 0.00000 0.00000
|
|
21 9D-1 0.00000 0.13432 0.00000 -0.01648 0.00000
|
|
22 9D+2 0.00000 0.11304 0.00000 -0.11140 0.00000
|
|
23 9D-2 -0.11304 0.00000 -0.11140 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.13222 0.00000 -0.11365 -0.07395
|
|
25 2S 0.00000 2.61124 0.00000 -0.52228 -1.62997
|
|
26 3S 0.00000 3.55369 0.00000 1.27715 -0.25065
|
|
27 4PX 0.00384 0.00000 0.01243 0.00000 0.00000
|
|
28 4PY 0.00000 -0.03628 0.00000 0.00044 0.00750
|
|
29 4PZ 0.00000 0.00598 0.00000 -0.00095 -0.01128
|
|
30 5PX -0.07121 0.00000 0.33927 0.00000 0.00000
|
|
31 5PY 0.00000 -0.46109 0.00000 -0.67180 -0.42384
|
|
32 5PZ 0.00000 0.27814 0.00000 0.35267 -0.39960
|
|
33 3 H 1S -0.11450 -0.06611 -0.09843 0.05683 -0.07395
|
|
34 2S -2.26140 -1.30562 -0.45231 0.26114 -1.62997
|
|
35 3S -3.07758 -1.77684 1.10604 -0.63857 -0.25065
|
|
36 4PX 0.02817 0.01405 0.00344 0.00519 0.00649
|
|
37 4PY -0.01405 -0.01195 0.00519 0.00943 -0.00375
|
|
38 4PZ -0.00517 -0.00299 -0.00082 0.00047 -0.01128
|
|
39 5PX 0.32802 0.23049 -0.41903 0.43781 -0.36705
|
|
40 5PY -0.23049 -0.06186 0.43781 0.08650 0.21192
|
|
41 5PZ -0.24088 -0.13907 0.30542 -0.17633 -0.39960
|
|
42 4 H 1S 0.11450 -0.06611 0.09843 0.05683 -0.07395
|
|
43 2S 2.26140 -1.30562 0.45231 0.26114 -1.62997
|
|
44 3S 3.07758 -1.77684 -1.10604 -0.63857 -0.25065
|
|
45 4PX 0.02817 -0.01405 0.00344 -0.00519 -0.00649
|
|
46 4PY 0.01405 -0.01195 -0.00519 0.00943 -0.00375
|
|
47 4PZ 0.00517 -0.00299 0.00082 0.00047 -0.01128
|
|
48 5PX 0.32802 -0.23049 -0.41903 -0.43781 0.36705
|
|
49 5PY 0.23049 -0.06186 -0.43781 0.08650 0.21192
|
|
50 5PZ 0.24088 -0.13907 -0.30542 -0.17633 -0.39960
|
|
16 17 18 19 20
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 0.34226 0.34226 0.46853 0.52764 0.53456
|
|
1 1 N 1S 0.00000 0.00000 -0.02644 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03506 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.38084 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.45866 0.00000 0.00000
|
|
5 5PX -0.07493 0.00000 0.00000 0.00000 0.13793
|
|
6 5PY 0.00000 0.07493 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.27730 0.00000 0.00000
|
|
8 6PX -0.07823 0.00000 0.00000 0.00000 0.82962
|
|
9 6PY 0.00000 0.07823 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.26637 0.00000 0.00000
|
|
11 7PX -0.64726 0.00000 0.00000 0.00000 2.63307
|
|
12 7PY 0.00000 0.64726 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.86870 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.01795 0.00000 0.00000
|
|
15 8D+1 -0.03710 0.00000 0.00000 0.00000 -0.03930
|
|
16 8D-1 0.00000 0.03710 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.05004 0.00000 0.00000 0.00000
|
|
18 8D-2 0.05004 0.00000 0.00000 0.00000 -0.03615
|
|
19 9D 0 0.00000 0.00000 0.12992 0.00000 0.00000
|
|
20 9D+1 0.23251 0.00000 0.00000 0.00000 -0.01429
|
|
21 9D-1 0.00000 -0.23251 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.32812 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.32812 0.00000 0.00000 0.00000 -0.01496
|
|
24 2 H 1S 0.00000 0.00616 -0.03407 0.00000 0.00000
|
|
25 2S 0.00000 0.80793 -2.05444 0.00000 0.00000
|
|
26 3S 0.00000 -0.23824 -0.43423 0.00000 0.00000
|
|
27 4PX 0.02796 0.00000 0.00000 -0.03150 0.00384
|
|
28 4PY 0.00000 0.01892 0.02701 0.00000 0.00000
|
|
29 4PZ 0.00000 0.01055 -0.00512 0.00000 0.00000
|
|
30 5PX 0.98749 0.00000 0.00000 1.56254 -1.34778
|
|
31 5PY 0.00000 -0.39527 0.05930 0.00000 0.00000
|
|
32 5PZ 0.00000 0.97590 0.81214 0.00000 0.00000
|
|
33 3 H 1S -0.00533 -0.00308 -0.03407 0.00000 0.05384
|
|
34 2S -0.69969 -0.40396 -2.05444 0.00000 -0.22751
|
|
35 3S 0.20632 0.11912 -0.43423 0.00000 -1.52483
|
|
36 4PX -0.00720 -0.02030 0.02339 0.01575 0.03703
|
|
37 4PY 0.02030 -0.01624 -0.01351 0.02728 -0.01916
|
|
38 4PZ -0.00914 -0.00528 -0.00512 0.00000 0.00502
|
|
39 5PX 0.54333 -0.25644 0.05135 -0.78127 -1.34567
|
|
40 5PY 0.25644 -0.83944 -0.02965 -1.35320 -0.00122
|
|
41 5PZ -0.84515 -0.48795 0.81214 0.00000 -1.00765
|
|
42 4 H 1S 0.00533 -0.00308 -0.03407 0.00000 -0.05384
|
|
43 2S 0.69969 -0.40396 -2.05444 0.00000 0.22751
|
|
44 3S -0.20632 0.11912 -0.43423 0.00000 1.52483
|
|
45 4PX -0.00720 0.02030 -0.02339 0.01575 0.03703
|
|
46 4PY -0.02030 -0.01624 -0.01351 -0.02728 0.01916
|
|
47 4PZ 0.00914 -0.00528 -0.00512 0.00000 -0.00502
|
|
48 5PX 0.54333 0.25644 -0.05135 -0.78127 -1.34567
|
|
49 5PY -0.25644 -0.83944 -0.02965 1.35320 0.00122
|
|
50 5PZ 0.84515 -0.48795 0.81214 0.00000 1.00765
|
|
21 22 23 24 25
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.53456 0.61542 0.64037 0.64037 0.70777
|
|
1 1 N 1S 0.00000 -0.14206 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02647 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 5.09539 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 4.43607 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.15881 0.26534
|
|
6 5PY 0.13793 0.00000 -0.15881 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.06658 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -2.86193 0.29398
|
|
9 6PY 0.82962 0.00000 -2.86193 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.53202 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -1.48620 -0.23719
|
|
12 7PY 2.63307 0.00000 -1.48620 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.12702 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00946 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.02936 0.01528
|
|
16 8D-1 -0.03930 0.00000 0.02936 0.00000 0.00000
|
|
17 8D+2 -0.03615 0.00000 0.01679 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.01679 0.02821
|
|
19 9D 0 0.00000 0.02907 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.32398 0.65756
|
|
21 9D-1 -0.01429 0.00000 0.32398 0.00000 0.00000
|
|
22 9D+2 -0.01496 0.00000 0.38064 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.38064 0.83925
|
|
24 2 H 1S 0.06217 -0.08578 0.06272 0.00000 0.00000
|
|
25 2S -0.26270 -2.37135 11.40275 0.00000 0.00000
|
|
26 3S -1.76072 -0.47801 1.29586 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.03549 0.02997
|
|
28 4PY 0.04809 0.01346 -0.04649 0.00000 0.00000
|
|
29 4PZ 0.00580 -0.00258 0.04759 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 -1.08045 -0.50798
|
|
31 5PY -1.34497 1.28445 -5.12718 0.00000 0.00000
|
|
32 5PZ -1.16353 -0.73015 1.02254 0.00000 0.00000
|
|
33 3 H 1S -0.03109 -0.08578 -0.03136 0.05431 -0.27947
|
|
34 2S 0.13135 -2.37135 -5.70138 9.87507 0.84296
|
|
35 3S 0.88036 -0.47801 -0.64793 1.12225 -0.20855
|
|
36 4PX -0.01916 0.01166 0.03549 -0.02599 -0.04899
|
|
37 4PY 0.01490 -0.00673 0.01499 0.03549 0.04559
|
|
38 4PZ -0.00290 -0.00258 -0.02380 0.04122 0.04863
|
|
39 5PX -0.00122 1.11237 1.75228 -4.11550 0.12220
|
|
40 5PY -1.34707 -0.64223 -2.09214 1.75228 -0.36384
|
|
41 5PZ 0.58177 -0.73015 -0.51127 0.88554 -0.56229
|
|
42 4 H 1S -0.03109 -0.08578 -0.03136 -0.05431 0.27947
|
|
43 2S 0.13135 -2.37135 -5.70138 -9.87507 -0.84296
|
|
44 3S 0.88036 -0.47801 -0.64793 -1.12225 0.20855
|
|
45 4PX 0.01916 -0.01166 -0.03549 -0.02599 -0.04899
|
|
46 4PY 0.01490 -0.00673 0.01499 -0.03549 -0.04559
|
|
47 4PZ -0.00290 -0.00258 -0.02380 -0.04122 -0.04863
|
|
48 5PX 0.00122 -1.11237 -1.75228 -4.11550 0.12220
|
|
49 5PY -1.34707 -0.64223 -2.09214 -1.75228 0.36384
|
|
50 5PZ 0.58177 -0.73015 -0.51127 -0.88554 0.56229
|
|
26 27 28 29 30
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.70777 0.84369 0.91755 0.91755 1.13914
|
|
1 1 N 1S 0.00000 -0.01429 0.00000 0.00000 0.04479
|
|
2 2S 0.00000 -0.04283 0.00000 0.00000 -0.56435
|
|
3 3S 0.00000 0.89078 0.00000 0.00000 1.97359
|
|
4 4S 0.00000 3.26772 0.00000 0.00000 3.22224
|
|
5 5PX 0.00000 0.00000 -0.02419 0.00000 0.00000
|
|
6 5PY 0.26534 0.00000 0.00000 -0.02419 0.00000
|
|
7 5PZ 0.00000 0.12203 0.00000 0.00000 0.05075
|
|
8 6PX 0.00000 0.00000 -0.21392 0.00000 0.00000
|
|
9 6PY 0.29398 0.00000 0.00000 -0.21392 0.00000
|
|
10 6PZ 0.00000 0.26334 0.00000 0.00000 -0.29011
|
|
11 7PX 0.00000 0.00000 0.46754 0.00000 0.00000
|
|
12 7PY -0.23719 0.00000 0.00000 0.46754 0.00000
|
|
13 7PZ 0.00000 0.09753 0.00000 0.00000 -0.83669
|
|
14 8D 0 0.00000 0.00786 0.00000 0.00000 -0.11773
|
|
15 8D+1 0.00000 0.00000 0.01509 0.00000 0.00000
|
|
16 8D-1 0.01528 0.00000 0.00000 0.01509 0.00000
|
|
17 8D+2 0.02821 0.00000 0.00000 -0.01075 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.01075 0.00000 0.00000
|
|
19 9D 0 0.00000 -1.41316 0.00000 0.00000 0.54392
|
|
20 9D+1 0.00000 0.00000 -1.24325 0.00000 0.00000
|
|
21 9D-1 0.65756 0.00000 0.00000 -1.24325 0.00000
|
|
22 9D+2 0.83925 0.00000 0.00000 1.22548 0.00000
|
|
23 9D-2 0.00000 0.00000 1.22548 0.00000 0.00000
|
|
24 2 H 1S -0.32271 0.14143 0.00000 -0.04415 0.75893
|
|
25 2S 0.97337 -1.49849 0.00000 2.26381 -1.97221
|
|
26 3S -0.24081 -0.22530 0.00000 -0.31594 -0.18634
|
|
27 4PX 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
28 4PY -0.07531 0.03508 0.00000 -0.00433 0.27158
|
|
29 4PZ 0.05615 -0.01581 0.00000 -0.00568 -0.04164
|
|
30 5PX 0.00000 0.00000 -1.16905 0.00000 0.00000
|
|
31 5PY 0.33227 -0.20782 0.00000 -0.87725 0.26196
|
|
32 5PZ -0.64928 -0.60045 0.00000 0.97877 0.04986
|
|
33 3 H 1S 0.16135 0.14143 -0.03824 0.02208 0.75893
|
|
34 2S -0.48668 -1.49849 1.96052 -1.13190 -1.97221
|
|
35 3S 0.12040 -0.22530 -0.27361 0.15797 -0.18634
|
|
36 4PX 0.04559 0.03038 -0.00334 0.00172 0.23520
|
|
37 4PY 0.00365 -0.01754 0.00172 -0.00135 -0.13579
|
|
38 4PZ -0.02808 -0.01581 -0.00492 0.00284 -0.04164
|
|
39 5PX -0.36384 -0.17998 -0.95020 -0.12636 0.22686
|
|
40 5PY -0.29792 0.10391 -0.12636 -1.09610 -0.13098
|
|
41 5PZ 0.32464 -0.60045 0.84764 -0.48939 0.04986
|
|
42 4 H 1S 0.16135 0.14143 0.03824 0.02208 0.75893
|
|
43 2S -0.48668 -1.49849 -1.96052 -1.13190 -1.97221
|
|
44 3S 0.12040 -0.22530 0.27361 0.15797 -0.18634
|
|
45 4PX -0.04559 -0.03038 -0.00334 -0.00172 -0.23520
|
|
46 4PY 0.00365 -0.01754 -0.00172 -0.00135 -0.13579
|
|
47 4PZ -0.02808 -0.01581 0.00492 0.00284 -0.04164
|
|
48 5PX 0.36384 0.17998 -0.95020 0.12636 -0.22686
|
|
49 5PY -0.29792 0.10391 0.12636 -1.09610 -0.13098
|
|
50 5PZ 0.32464 -0.60045 -0.84764 -0.48939 0.04986
|
|
31 32 33 34 35
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.20982 1.20982 1.35825 1.80835 1.80835
|
|
1 1 N 1S 0.00000 0.00000 -0.03305 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.12182 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.73022 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 3.01475 0.00000 0.00000
|
|
5 5PX 0.00000 0.66616 0.00000 0.00000 0.50204
|
|
6 5PY 0.66616 0.00000 0.00000 0.50204 0.00000
|
|
7 5PZ 0.00000 0.00000 1.02002 0.00000 0.00000
|
|
8 6PX 0.00000 -2.17685 0.00000 0.00000 -3.25350
|
|
9 6PY -2.17685 0.00000 0.00000 -3.25350 0.00000
|
|
10 6PZ 0.00000 0.00000 -2.50696 0.00000 0.00000
|
|
11 7PX 0.00000 -0.60192 0.00000 0.00000 -1.52864
|
|
12 7PY -0.60192 0.00000 0.00000 -1.52864 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.76254 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
15 8D+1 0.00000 0.15759 0.00000 0.00000 -0.15477
|
|
16 8D-1 0.15759 0.00000 0.00000 -0.15477 0.00000
|
|
17 8D+2 0.18095 0.00000 0.00000 -0.19180 0.00000
|
|
18 8D-2 0.00000 0.18095 0.00000 0.00000 -0.19180
|
|
19 9D 0 0.00000 0.00000 0.40040 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.44256 0.00000 0.00000 0.82171
|
|
21 9D-1 -0.44256 0.00000 0.00000 0.82171 0.00000
|
|
22 9D+2 -0.75641 0.00000 0.00000 1.25128 0.00000
|
|
23 9D-2 0.00000 -0.75641 0.00000 0.00000 1.25128
|
|
24 2 H 1S -0.53237 0.00000 -0.16364 1.20663 0.00000
|
|
25 2S 3.94287 0.00000 -1.21891 4.94264 0.00000
|
|
26 3S 0.11483 0.00000 -0.24004 0.97700 0.00000
|
|
27 4PX 0.00000 0.13830 0.00000 0.00000 -0.43281
|
|
28 4PY -0.37178 0.00000 0.11639 -0.27878 0.00000
|
|
29 4PZ 0.22271 0.00000 -0.02880 -0.27303 0.00000
|
|
30 5PX 0.00000 0.25082 0.00000 0.00000 0.12691
|
|
31 5PY -1.31680 0.00000 0.17837 -1.20532 0.00000
|
|
32 5PZ 0.70448 0.00000 0.60359 0.85054 0.00000
|
|
33 3 H 1S 0.26618 -0.46104 -0.16364 -0.60331 1.04497
|
|
34 2S -1.97143 3.41462 -1.21891 -2.47132 4.28045
|
|
35 3S -0.05742 0.09945 -0.24004 -0.48850 0.84610
|
|
36 4PX 0.22087 -0.24426 0.10079 -0.06670 -0.31729
|
|
37 4PY 0.01078 0.22087 -0.05819 -0.39430 -0.06670
|
|
38 4PZ -0.11135 0.19287 -0.02880 0.13652 -0.23645
|
|
39 5PX 0.67880 -0.92490 0.15448 0.57688 -0.87226
|
|
40 5PY -0.14109 0.67880 -0.08919 -0.20615 0.57688
|
|
41 5PZ -0.35224 0.61010 0.60359 -0.42527 0.73659
|
|
42 4 H 1S 0.26618 0.46104 -0.16364 -0.60331 -1.04497
|
|
43 2S -1.97143 -3.41462 -1.21891 -2.47132 -4.28045
|
|
44 3S -0.05742 -0.09945 -0.24004 -0.48850 -0.84610
|
|
45 4PX -0.22087 -0.24426 -0.10079 0.06670 -0.31729
|
|
46 4PY 0.01078 -0.22087 -0.05819 -0.39430 0.06670
|
|
47 4PZ -0.11135 -0.19287 -0.02880 0.13652 0.23645
|
|
48 5PX -0.67880 -0.92490 -0.15448 -0.57688 -0.87226
|
|
49 5PY -0.14109 -0.67880 -0.08919 -0.20615 -0.57688
|
|
50 5PZ -0.35224 -0.61010 0.60359 -0.42527 -0.73659
|
|
36 37 38 39 40
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.94975 2.05580 2.05580 2.10312 2.32772
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.05697 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.96997 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 3.88188 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 2.15186 0.00000
|
|
5 5PX 0.00000 0.07743 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.07743 0.00000 -0.09922
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.05349 0.00000
|
|
8 6PX 0.00000 -1.43809 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -1.43809 0.00000 -2.62058
|
|
10 6PZ 0.00000 0.00000 0.00000 0.47095 0.00000
|
|
11 7PX 0.00000 0.05906 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.05906 0.00000 -0.52118
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.14614 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.27705 0.00000
|
|
15 8D+1 0.00000 0.13072 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.13072 0.00000 -0.53839
|
|
17 8D+2 0.00000 0.00000 -0.24976 0.00000 -0.10427
|
|
18 8D-2 0.00000 -0.24976 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -1.12860 0.00000
|
|
20 9D+1 0.00000 -0.50413 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.50413 0.00000 1.30419
|
|
22 9D+2 0.00000 0.00000 1.46116 0.00000 0.11389
|
|
23 9D-2 0.00000 1.46116 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00000 0.54635 -0.22096 1.06272
|
|
25 2S 0.00000 0.00000 3.96506 -1.45486 3.25428
|
|
26 3S 0.00000 0.00000 -0.09063 -0.16099 0.18646
|
|
27 4PX 0.68345 -0.38890 0.00000 0.00000 0.00000
|
|
28 4PY 0.00000 0.00000 0.30254 -0.12029 -0.20589
|
|
29 4PZ 0.00000 0.00000 0.88605 -0.67982 0.29248
|
|
30 5PX -0.61111 -0.86466 0.00000 0.00000 0.00000
|
|
31 5PY 0.00000 0.00000 -1.66221 0.33116 -1.05001
|
|
32 5PZ 0.00000 0.00000 0.36487 -0.43952 -0.12641
|
|
33 3 H 1S 0.00000 0.47316 -0.27318 -0.22096 -0.53136
|
|
34 2S 0.00000 3.43384 -1.98253 -1.45486 -1.62714
|
|
35 3S 0.00000 -0.07849 0.04531 -0.16099 -0.09323
|
|
36 4PX -0.34173 0.12968 -0.29941 -0.10417 0.45693
|
|
37 4PY -0.59189 -0.29941 -0.21604 0.06014 0.58554
|
|
38 4PZ 0.00000 0.76734 -0.44302 -0.67982 -0.14624
|
|
39 5PX 0.30555 -1.46282 0.34535 0.28679 0.44518
|
|
40 5PY 0.52923 0.34535 -1.06405 -0.16558 -0.27893
|
|
41 5PZ 0.00000 0.31599 -0.18244 -0.43952 0.06321
|
|
42 4 H 1S 0.00000 -0.47316 -0.27318 -0.22096 -0.53136
|
|
43 2S 0.00000 -3.43384 -1.98253 -1.45486 -1.62714
|
|
44 3S 0.00000 0.07849 0.04531 -0.16099 -0.09323
|
|
45 4PX -0.34173 0.12968 0.29941 0.10417 -0.45693
|
|
46 4PY 0.59189 0.29941 -0.21604 0.06014 0.58554
|
|
47 4PZ 0.00000 -0.76734 -0.44302 -0.67982 -0.14624
|
|
48 5PX 0.30555 -1.46282 -0.34535 -0.28679 -0.44518
|
|
49 5PY -0.52923 -0.34535 -1.06405 -0.16558 -0.27893
|
|
50 5PZ 0.00000 -0.31599 -0.18244 -0.43952 0.06321
|
|
41 42 43 44 45
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 2.32772 2.38040 2.40671 2.40671 2.67533
|
|
1 1 N 1S 0.00000 -0.11819 0.00000 0.00000 -0.07300
|
|
2 2S 0.00000 -2.46187 0.00000 0.00000 -0.04403
|
|
3 3S 0.00000 7.57052 0.00000 0.00000 2.89831
|
|
4 4S 0.00000 3.00327 0.00000 0.00000 2.14850
|
|
5 5PX -0.09922 0.00000 0.00000 0.96787 0.00000
|
|
6 5PY 0.00000 0.00000 0.96787 0.00000 0.00000
|
|
7 5PZ 0.00000 0.15003 0.00000 0.00000 -0.35505
|
|
8 6PX -2.62058 0.00000 0.00000 -2.26728 0.00000
|
|
9 6PY 0.00000 0.00000 -2.26728 0.00000 0.00000
|
|
10 6PZ 0.00000 -1.58536 0.00000 0.00000 -0.96567
|
|
11 7PX -0.52118 0.00000 0.00000 -0.39055 0.00000
|
|
12 7PY 0.00000 0.00000 -0.39055 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.20854 0.00000 0.00000 -0.14590
|
|
14 8D 0 0.00000 -0.12258 0.00000 0.00000 0.84128
|
|
15 8D+1 -0.53839 0.00000 0.00000 -0.04365 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.04365 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.20107 0.00000 0.00000
|
|
18 8D-2 -0.10427 0.00000 0.00000 0.20107 0.00000
|
|
19 9D 0 0.00000 0.04130 0.00000 0.00000 -0.39832
|
|
20 9D+1 1.30419 0.00000 0.00000 0.47867 0.00000
|
|
21 9D-1 0.00000 0.00000 0.47867 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.16360 0.00000 0.00000
|
|
23 9D-2 0.11389 0.00000 0.00000 0.16360 0.00000
|
|
24 2 H 1S 0.00000 -0.67289 0.53042 0.00000 -0.53384
|
|
25 2S 0.00000 -2.18299 3.26553 0.00000 -1.27496
|
|
26 3S 0.00000 -0.25659 0.40820 0.00000 -0.13710
|
|
27 4PX 0.84935 0.00000 0.00000 0.24587 0.00000
|
|
28 4PY 0.00000 0.02398 0.84030 0.00000 0.65109
|
|
29 4PZ 0.00000 0.29819 -0.23127 0.00000 0.20933
|
|
30 5PX -0.02191 0.00000 0.00000 -0.07233 0.00000
|
|
31 5PY 0.00000 0.91915 -1.54454 0.00000 0.08296
|
|
32 5PZ 0.00000 -0.42491 0.41431 0.00000 -0.19479
|
|
33 3 H 1S 0.92034 -0.67289 -0.26521 0.45935 -0.53384
|
|
34 2S 2.81829 -2.18299 -1.63276 2.82803 -1.27496
|
|
35 3S 0.16148 -0.25659 -0.20410 0.35351 -0.13710
|
|
36 4PX 0.05792 0.02077 -0.25740 0.69169 0.56386
|
|
37 4PY 0.45693 -0.01199 0.39448 -0.25740 -0.32555
|
|
38 4PZ 0.25330 0.29819 0.11564 -0.20029 0.20933
|
|
39 5PX -0.79298 0.79600 0.63748 -1.17649 0.07185
|
|
40 5PY 0.44518 -0.45957 -0.44038 0.63748 -0.04148
|
|
41 5PZ -0.10948 -0.42491 -0.20715 0.35880 -0.19479
|
|
42 4 H 1S -0.92034 -0.67289 -0.26521 -0.45935 -0.53384
|
|
43 2S -2.81829 -2.18299 -1.63276 -2.82803 -1.27496
|
|
44 3S -0.16148 -0.25659 -0.20410 -0.35351 -0.13710
|
|
45 4PX 0.05792 -0.02077 0.25740 0.69169 -0.56386
|
|
46 4PY -0.45693 -0.01199 0.39448 0.25740 -0.32555
|
|
47 4PZ -0.25330 0.29819 0.11564 0.20029 0.20933
|
|
48 5PX -0.79298 -0.79600 -0.63748 -1.17649 -0.07185
|
|
49 5PY -0.44518 -0.45957 -0.44038 -0.63748 -0.04148
|
|
50 5PZ 0.10948 -0.42491 -0.20715 -0.35880 -0.19479
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.90163 2.90163 3.09388 3.52692 3.52692
|
|
1 1 N 1S 0.00000 0.00000 -0.12358 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.06039 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 4.77833 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.14063 0.00000 0.00000
|
|
5 5PX 0.12773 0.00000 0.00000 0.00000 0.59501
|
|
6 5PY 0.00000 0.12773 0.00000 -0.59501 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.45600 0.00000 0.00000
|
|
8 6PX -0.93317 0.00000 0.00000 0.00000 3.33154
|
|
9 6PY 0.00000 -0.93317 0.00000 -3.33154 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.50178 0.00000 0.00000
|
|
11 7PX -0.01100 0.00000 0.00000 0.00000 0.64318
|
|
12 7PY 0.00000 -0.01100 0.00000 -0.64318 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.52118 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.97275 0.00000 0.00000
|
|
15 8D+1 0.80304 0.00000 0.00000 0.00000 -1.04626
|
|
16 8D-1 0.00000 0.80304 0.00000 1.04626 0.00000
|
|
17 8D+2 0.00000 -0.93725 0.00000 1.11695 0.00000
|
|
18 8D-2 -0.93725 0.00000 0.00000 0.00000 -1.11695
|
|
19 9D 0 0.00000 0.00000 0.29568 0.00000 0.00000
|
|
20 9D+1 -0.08885 0.00000 0.00000 0.00000 -0.37042
|
|
21 9D-1 0.00000 -0.08885 0.00000 0.37042 0.00000
|
|
22 9D+2 0.00000 0.39586 0.00000 0.16751 0.00000
|
|
23 9D-2 0.39586 0.00000 0.00000 0.00000 -0.16751
|
|
24 2 H 1S 0.00000 0.24331 -1.11517 2.08704 0.00000
|
|
25 2S 0.00000 1.34866 -1.48820 3.57585 0.00000
|
|
26 3S 0.00000 -0.02809 -0.13517 0.27296 0.00000
|
|
27 4PX 0.64738 0.00000 0.00000 0.00000 -0.17104
|
|
28 4PY 0.00000 -0.03766 0.83842 -1.07698 0.00000
|
|
29 4PZ 0.00000 -0.35244 -0.41473 0.41323 0.00000
|
|
30 5PX -0.32182 0.00000 0.00000 0.00000 -0.16057
|
|
31 5PY 0.00000 -0.42000 0.36314 -1.08489 0.00000
|
|
32 5PZ 0.00000 0.37729 0.10787 0.54016 0.00000
|
|
33 3 H 1S 0.21072 -0.12166 -1.11517 -1.04352 -1.80743
|
|
34 2S 1.16797 -0.67433 -1.48820 -1.78793 -3.09678
|
|
35 3S -0.02432 0.01404 -0.13517 -0.13648 -0.23639
|
|
36 4PX 0.13360 0.29663 0.72609 0.54041 0.76498
|
|
37 4PY 0.29663 0.47612 -0.41921 -0.14097 -0.54041
|
|
38 4PZ -0.30522 0.17622 -0.41473 -0.20662 -0.35787
|
|
39 5PX -0.39545 0.04251 0.31449 0.53930 0.77352
|
|
40 5PY 0.04251 -0.34636 -0.18157 -0.15079 -0.53930
|
|
41 5PZ 0.32675 -0.18865 0.10787 -0.27008 -0.46779
|
|
42 4 H 1S -0.21072 -0.12166 -1.11517 -1.04352 1.80743
|
|
43 2S -1.16797 -0.67433 -1.48820 -1.78793 3.09678
|
|
44 3S 0.02432 0.01404 -0.13517 -0.13648 0.23639
|
|
45 4PX 0.13360 -0.29663 -0.72609 -0.54041 0.76498
|
|
46 4PY -0.29663 0.47612 -0.41921 -0.14097 0.54041
|
|
47 4PZ 0.30522 0.17622 -0.41473 -0.20662 0.35787
|
|
48 5PX -0.39545 -0.04251 -0.31449 -0.53930 0.77352
|
|
49 5PY -0.04251 -0.34636 -0.18157 -0.15079 0.53930
|
|
50 5PZ -0.32675 -0.18865 0.10787 -0.27008 0.46779
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.03648
|
|
2 2S -0.07099 0.18820
|
|
3 3S -0.08107 0.15057 0.15743
|
|
4 4S -0.01399 0.02054 0.03008 0.00729
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20840
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02115 0.04676 0.13900 0.04279 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08321
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.02504 0.06067 0.11687 0.03197 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00152
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00287 0.00791 0.01972 0.00583 0.00000
|
|
14 8D 0 0.00096 -0.00256 -0.00490 -0.00134 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01170
|
|
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 -0.00777
|
|
19 9D 0 0.00001 0.00046 -0.00371 -0.00146 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00421
|
|
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 0.01117
|
|
24 2 H 1S -0.03202 0.06629 0.02172 -0.00440 0.00000
|
|
25 2S 0.00417 -0.00221 -0.01158 -0.00387 0.00000
|
|
26 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00783
|
|
28 4PY 0.00631 -0.01192 -0.00477 0.00047 0.00000
|
|
29 4PZ -0.00313 0.00632 0.00722 0.00149 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00145
|
|
31 5PY -0.00039 -0.00169 -0.00015 0.00026 0.00000
|
|
32 5PZ -0.00017 0.00177 0.00420 0.00123 0.00000
|
|
33 3 H 1S -0.03202 0.06629 0.02172 -0.00440 0.15256
|
|
34 2S 0.00417 -0.00221 -0.01158 -0.00387 0.07448
|
|
35 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00367
|
|
36 4PX 0.00546 -0.01033 -0.00413 0.00041 -0.00676
|
|
37 4PY -0.00316 0.00596 0.00239 -0.00024 0.00843
|
|
38 4PZ -0.00313 0.00632 0.00722 0.00149 0.00727
|
|
39 5PX -0.00034 -0.00147 -0.00013 0.00023 -0.00948
|
|
40 5PY 0.00020 0.00085 0.00007 -0.00013 0.00464
|
|
41 5PZ -0.00017 0.00177 0.00420 0.00123 0.00177
|
|
42 4 H 1S -0.03202 0.06629 0.02172 -0.00440 -0.15256
|
|
43 2S 0.00417 -0.00221 -0.01158 -0.00387 -0.07448
|
|
44 3S 0.00077 -0.00086 -0.00167 -0.00046 -0.00367
|
|
45 4PX -0.00546 0.01033 0.00413 -0.00041 -0.00676
|
|
46 4PY -0.00316 0.00596 0.00239 -0.00024 -0.00843
|
|
47 4PZ -0.00313 0.00632 0.00722 0.00149 -0.00727
|
|
48 5PX 0.00034 0.00147 0.00013 -0.00023 -0.00948
|
|
49 5PY 0.00020 0.00085 0.00007 -0.00013 -0.00464
|
|
50 5PZ -0.00017 0.00177 0.00420 0.00123 -0.00177
|
|
6 7 8 9 10
|
|
6 5PY 0.20840
|
|
7 5PZ 0.00000 0.29478
|
|
8 6PX 0.00000 0.00000 0.03323
|
|
9 6PY 0.08321 0.00000 0.00000 0.03323
|
|
10 6PZ 0.00000 0.20556 0.00000 0.00000 0.14770
|
|
11 7PX 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
12 7PY 0.00152 0.00000 0.00000 0.00061 0.00000
|
|
13 7PZ 0.00000 0.03933 0.00000 0.00000 0.02769
|
|
14 8D 0 0.00000 -0.00858 0.00000 0.00000 -0.00617
|
|
15 8D+1 0.00000 0.00000 -0.00467 0.00000 0.00000
|
|
16 8D-1 -0.01170 0.00000 0.00000 -0.00467 0.00000
|
|
17 8D+2 -0.00777 0.00000 0.00000 -0.00310 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00310 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01125 0.00000 0.00000 -0.00750
|
|
20 9D+1 0.00000 0.00000 0.00168 0.00000 0.00000
|
|
21 9D-1 0.00421 0.00000 0.00000 0.00168 0.00000
|
|
22 9D+2 0.01117 0.00000 0.00000 0.00446 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
24 2 H 1S 0.17616 -0.07132 0.00000 0.07034 -0.03769
|
|
25 2S 0.08601 -0.02772 0.00000 0.03434 -0.01899
|
|
26 3S 0.00423 -0.00293 0.00000 0.00169 -0.00210
|
|
27 4PX 0.00000 0.00000 0.00313 0.00000 0.00000
|
|
28 4PY -0.01163 0.01044 0.00000 -0.00464 0.00518
|
|
29 4PZ 0.00839 0.00755 0.00000 0.00335 0.00606
|
|
30 5PX 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
31 5PY -0.01216 0.00289 0.00000 -0.00486 0.00168
|
|
32 5PZ 0.00205 0.00822 0.00000 0.00082 0.00580
|
|
33 3 H 1S -0.08808 -0.07132 0.06092 -0.03517 -0.03769
|
|
34 2S -0.04300 -0.02772 0.02974 -0.01717 -0.01899
|
|
35 3S -0.00212 -0.00293 0.00146 -0.00085 -0.00210
|
|
36 4PX 0.00843 0.00904 -0.00270 0.00336 0.00448
|
|
37 4PY 0.00297 -0.00522 0.00336 0.00118 -0.00259
|
|
38 4PZ -0.00419 0.00755 0.00290 -0.00167 0.00606
|
|
39 5PX 0.00464 0.00250 -0.00379 0.00185 0.00145
|
|
40 5PY -0.00413 -0.00144 0.00185 -0.00165 -0.00084
|
|
41 5PZ -0.00102 0.00822 0.00071 -0.00041 0.00580
|
|
42 4 H 1S -0.08808 -0.07132 -0.06092 -0.03517 -0.03769
|
|
43 2S -0.04300 -0.02772 -0.02974 -0.01717 -0.01899
|
|
44 3S -0.00212 -0.00293 -0.00146 -0.00085 -0.00210
|
|
45 4PX -0.00843 -0.00904 -0.00270 -0.00336 -0.00448
|
|
46 4PY 0.00297 -0.00522 -0.00336 0.00118 -0.00259
|
|
47 4PZ -0.00419 0.00755 -0.00290 -0.00167 0.00606
|
|
48 5PX -0.00464 -0.00250 -0.00379 -0.00185 -0.00145
|
|
49 5PY -0.00413 -0.00144 -0.00185 -0.00165 -0.00084
|
|
50 5PZ -0.00102 0.00822 -0.00071 -0.00041 0.00580
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00526
|
|
14 8D 0 0.00000 0.00000 -0.00116 0.00026
|
|
15 8D+1 -0.00009 0.00000 0.00000 0.00000 0.00066
|
|
16 8D-1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.00006 0.00000 0.00000 0.00000 0.00044
|
|
19 9D 0 0.00000 0.00000 -0.00148 0.00031 0.00000
|
|
20 9D+1 0.00003 0.00000 0.00000 0.00000 -0.00024
|
|
21 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00008 0.00000 0.00000 0.00000 -0.00063
|
|
24 2 H 1S 0.00000 0.00129 -0.00880 0.00156 0.00000
|
|
25 2S 0.00000 0.00063 -0.00368 0.00079 0.00000
|
|
26 3S 0.00000 0.00003 -0.00039 0.00009 0.00000
|
|
27 4PX 0.00006 0.00000 0.00000 0.00000 -0.00044
|
|
28 4PY 0.00000 -0.00009 0.00127 -0.00021 0.00000
|
|
29 4PZ 0.00000 0.00006 0.00105 -0.00025 0.00000
|
|
30 5PX -0.00001 0.00000 0.00000 0.00000 0.00008
|
|
31 5PY 0.00000 -0.00009 0.00036 -0.00007 0.00000
|
|
32 5PZ 0.00000 0.00001 0.00110 -0.00024 0.00000
|
|
33 3 H 1S 0.00112 -0.00064 -0.00880 0.00156 -0.00856
|
|
34 2S 0.00054 -0.00031 -0.00368 0.00079 -0.00418
|
|
35 3S 0.00003 -0.00002 -0.00039 0.00009 -0.00021
|
|
36 4PX -0.00005 0.00006 0.00110 -0.00019 0.00038
|
|
37 4PY 0.00006 0.00002 -0.00063 0.00011 -0.00047
|
|
38 4PZ 0.00005 -0.00003 0.00105 -0.00025 -0.00041
|
|
39 5PX -0.00007 0.00003 0.00032 -0.00006 0.00053
|
|
40 5PY 0.00003 -0.00003 -0.00018 0.00003 -0.00026
|
|
41 5PZ 0.00001 -0.00001 0.00110 -0.00024 -0.00010
|
|
42 4 H 1S -0.00112 -0.00064 -0.00880 0.00156 0.00856
|
|
43 2S -0.00054 -0.00031 -0.00368 0.00079 0.00418
|
|
44 3S -0.00003 -0.00002 -0.00039 0.00009 0.00021
|
|
45 4PX -0.00005 -0.00006 -0.00110 0.00019 0.00038
|
|
46 4PY -0.00006 0.00002 -0.00063 0.00011 0.00047
|
|
47 4PZ -0.00005 -0.00003 0.00105 -0.00025 0.00041
|
|
48 5PX -0.00007 -0.00003 -0.00032 0.00006 0.00053
|
|
49 5PY -0.00003 -0.00003 -0.00018 0.00003 0.00026
|
|
50 5PZ -0.00001 -0.00001 0.00110 -0.00024 0.00010
|
|
16 17 18 19 20
|
|
16 8D-1 0.00066
|
|
17 8D+2 0.00044 0.00029
|
|
18 8D-2 0.00000 0.00000 0.00029
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00046
|
|
20 9D+1 0.00000 0.00000 -0.00016 0.00000 0.00008
|
|
21 9D-1 -0.00024 -0.00016 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00063 -0.00042 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00042 0.00000 0.00023
|
|
24 2 H 1S -0.00989 -0.00657 0.00000 0.00369 0.00000
|
|
25 2S -0.00483 -0.00321 0.00000 0.00109 0.00000
|
|
26 3S -0.00024 -0.00016 0.00000 0.00011 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00016
|
|
28 4PY 0.00065 0.00043 0.00000 -0.00057 0.00000
|
|
29 4PZ -0.00047 -0.00031 0.00000 -0.00022 0.00000
|
|
30 5PX 0.00000 0.00000 0.00005 0.00000 -0.00003
|
|
31 5PY 0.00068 0.00045 0.00000 -0.00014 0.00000
|
|
32 5PZ -0.00012 -0.00008 0.00000 -0.00031 0.00000
|
|
33 3 H 1S 0.00494 0.00329 -0.00569 0.00369 0.00308
|
|
34 2S 0.00241 0.00160 -0.00278 0.00109 0.00150
|
|
35 3S 0.00012 0.00008 -0.00014 0.00011 0.00007
|
|
36 4PX -0.00047 -0.00031 0.00025 -0.00049 -0.00014
|
|
37 4PY -0.00017 -0.00011 -0.00031 0.00028 0.00017
|
|
38 4PZ 0.00024 0.00016 -0.00027 -0.00022 0.00015
|
|
39 5PX -0.00026 -0.00017 0.00035 -0.00012 -0.00019
|
|
40 5PY 0.00023 0.00015 -0.00017 0.00007 0.00009
|
|
41 5PZ 0.00006 0.00004 -0.00007 -0.00031 0.00004
|
|
42 4 H 1S 0.00494 0.00329 0.00569 0.00369 -0.00308
|
|
43 2S 0.00241 0.00160 0.00278 0.00109 -0.00150
|
|
44 3S 0.00012 0.00008 0.00014 0.00011 -0.00007
|
|
45 4PX 0.00047 0.00031 0.00025 0.00049 -0.00014
|
|
46 4PY -0.00017 -0.00011 0.00031 0.00028 -0.00017
|
|
47 4PZ 0.00024 0.00016 0.00027 -0.00022 -0.00015
|
|
48 5PX 0.00026 0.00017 0.00035 0.00012 -0.00019
|
|
49 5PY 0.00023 0.00015 0.00017 0.00007 -0.00009
|
|
50 5PZ 0.00006 0.00004 0.00007 -0.00031 -0.00004
|
|
21 22 23 24 25
|
|
21 9D-1 0.00008
|
|
22 9D+2 0.00023 0.00060
|
|
23 9D-2 0.00000 0.00000 0.00060
|
|
24 2 H 1S 0.00356 0.00944 0.00000 0.19954
|
|
25 2S 0.00174 0.00461 0.00000 0.08032 0.03814
|
|
26 3S 0.00009 0.00023 0.00000 0.00411 0.00202
|
|
27 4PX 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
28 4PY -0.00023 -0.00062 0.00000 -0.01820 -0.00594
|
|
29 4PZ 0.00017 0.00045 0.00000 0.00747 0.00281
|
|
30 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
31 5PY -0.00025 -0.00065 0.00000 -0.01190 -0.00532
|
|
32 5PZ 0.00004 0.00011 0.00000 -0.00006 0.00008
|
|
33 3 H 1S -0.00178 -0.00472 0.00818 -0.02383 -0.02873
|
|
34 2S -0.00087 -0.00231 0.00399 -0.02873 -0.01511
|
|
35 3S -0.00004 -0.00011 0.00020 -0.00125 -0.00060
|
|
36 4PX 0.00017 0.00045 -0.00036 -0.00013 0.00249
|
|
37 4PY 0.00006 0.00016 0.00045 0.00669 0.00179
|
|
38 4PZ -0.00008 -0.00022 0.00039 -0.00317 -0.00238
|
|
39 5PX 0.00009 0.00025 -0.00051 0.00252 0.00165
|
|
40 5PY -0.00008 -0.00022 0.00025 -0.00268 -0.00155
|
|
41 5PZ -0.00002 -0.00005 0.00010 -0.00266 -0.00119
|
|
42 4 H 1S -0.00178 -0.00472 -0.00818 -0.02383 -0.02873
|
|
43 2S -0.00087 -0.00231 -0.00399 -0.02873 -0.01511
|
|
44 3S -0.00004 -0.00011 -0.00020 -0.00125 -0.00060
|
|
45 4PX -0.00017 -0.00045 -0.00036 0.00013 -0.00249
|
|
46 4PY 0.00006 0.00016 -0.00045 0.00669 0.00179
|
|
47 4PZ -0.00008 -0.00022 -0.00039 -0.00317 -0.00238
|
|
48 5PX -0.00009 -0.00025 -0.00051 -0.00252 -0.00165
|
|
49 5PY -0.00008 -0.00022 -0.00025 -0.00268 -0.00155
|
|
50 5PZ -0.00002 -0.00005 -0.00010 -0.00266 -0.00119
|
|
26 27 28 29 30
|
|
26 3S 0.00012
|
|
27 4PX 0.00000 0.00029
|
|
28 4PY -0.00031 0.00000 0.00204
|
|
29 4PZ 0.00008 0.00000 -0.00059 0.00068
|
|
30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001
|
|
31 5PY -0.00027 0.00000 0.00094 -0.00048 0.00000
|
|
32 5PZ -0.00004 0.00000 0.00014 0.00031 0.00000
|
|
33 3 H 1S -0.00125 0.00573 -0.00346 -0.00317 -0.00106
|
|
34 2S -0.00060 0.00280 0.00126 -0.00238 -0.00052
|
|
35 3S -0.00001 0.00014 0.00004 -0.00017 -0.00003
|
|
36 4PX 0.00011 -0.00025 0.00074 0.00024 0.00005
|
|
37 4PY 0.00010 0.00032 -0.00086 0.00018 -0.00006
|
|
38 4PZ -0.00017 0.00027 0.00011 0.00017 -0.00005
|
|
39 5PX 0.00007 -0.00036 -0.00003 0.00020 0.00007
|
|
40 5PY -0.00007 0.00017 0.00010 -0.00017 -0.00003
|
|
41 5PZ -0.00010 0.00007 0.00031 0.00018 -0.00001
|
|
42 4 H 1S -0.00125 -0.00573 -0.00346 -0.00317 0.00106
|
|
43 2S -0.00060 -0.00280 0.00126 -0.00238 0.00052
|
|
44 3S -0.00001 -0.00014 0.00004 -0.00017 0.00003
|
|
45 4PX -0.00011 -0.00025 -0.00074 -0.00024 0.00005
|
|
46 4PY 0.00010 -0.00032 -0.00086 0.00018 0.00006
|
|
47 4PZ -0.00017 -0.00027 0.00011 0.00017 0.00005
|
|
48 5PX -0.00007 -0.00036 0.00003 -0.00020 0.00007
|
|
49 5PY -0.00007 -0.00017 0.00010 -0.00017 0.00003
|
|
50 5PZ -0.00010 -0.00007 0.00031 0.00018 0.00001
|
|
31 32 33 34 35
|
|
31 5PY 0.00076
|
|
32 5PZ -0.00005 0.00025
|
|
33 3 H 1S 0.00353 -0.00266 0.19954
|
|
34 2S 0.00221 -0.00119 0.08032 0.03814
|
|
35 3S 0.00010 -0.00010 0.00411 0.00202 0.00012
|
|
36 4PX -0.00026 0.00031 -0.01576 -0.00514 -0.00027
|
|
37 4PY -0.00030 -0.00010 0.00910 0.00297 0.00015
|
|
38 4PZ 0.00026 0.00018 0.00747 0.00281 0.00008
|
|
39 5PX -0.00022 0.00011 -0.01030 -0.00461 -0.00024
|
|
40 5PY 0.00021 -0.00008 0.00595 0.00266 0.00014
|
|
41 5PZ 0.00013 0.00022 -0.00006 0.00008 -0.00004
|
|
42 4 H 1S 0.00353 -0.00266 -0.02383 -0.02873 -0.00125
|
|
43 2S 0.00221 -0.00119 -0.02873 -0.01511 -0.00060
|
|
44 3S 0.00010 -0.00010 -0.00125 -0.00060 -0.00001
|
|
45 4PX 0.00026 -0.00031 0.00586 0.00031 0.00003
|
|
46 4PY -0.00030 -0.00010 -0.00324 -0.00305 -0.00014
|
|
47 4PZ 0.00026 0.00018 -0.00317 -0.00238 -0.00017
|
|
48 5PX 0.00022 -0.00011 -0.00358 -0.00217 -0.00010
|
|
49 5PY 0.00021 -0.00008 -0.00084 -0.00066 -0.00003
|
|
50 5PZ 0.00013 0.00022 -0.00266 -0.00119 -0.00010
|
|
36 37 38 39 40
|
|
36 4PX 0.00161
|
|
37 4PY -0.00076 0.00073
|
|
38 4PZ -0.00051 0.00029 0.00068
|
|
39 5PX 0.00069 -0.00043 -0.00041 0.00058
|
|
40 5PY -0.00043 0.00019 0.00024 -0.00033 0.00020
|
|
41 5PZ 0.00012 -0.00007 0.00031 -0.00004 0.00002
|
|
42 4 H 1S -0.00586 -0.00324 -0.00317 0.00358 -0.00084
|
|
43 2S -0.00031 -0.00305 -0.00238 0.00217 -0.00066
|
|
44 3S -0.00003 -0.00014 -0.00017 0.00010 -0.00003
|
|
45 4PX -0.00117 0.00021 0.00004 -0.00008 0.00013
|
|
46 4PY -0.00021 0.00005 -0.00029 0.00034 -0.00018
|
|
47 4PZ -0.00004 -0.00029 0.00017 0.00025 -0.00009
|
|
48 5PX -0.00008 -0.00034 -0.00025 0.00029 -0.00010
|
|
49 5PY -0.00013 -0.00018 -0.00009 0.00010 -0.00001
|
|
50 5PZ 0.00024 -0.00021 0.00018 0.00012 -0.00006
|
|
41 42 43 44 45
|
|
41 5PZ 0.00025
|
|
42 4 H 1S -0.00266 0.19954
|
|
43 2S -0.00119 0.08032 0.03814
|
|
44 3S -0.00010 0.00411 0.00202 0.00012
|
|
45 4PX -0.00024 0.01576 0.00514 0.00027 0.00161
|
|
46 4PY -0.00021 0.00910 0.00297 0.00015 0.00076
|
|
47 4PZ 0.00018 0.00747 0.00281 0.00008 0.00051
|
|
48 5PX -0.00012 0.01030 0.00461 0.00024 0.00069
|
|
49 5PY -0.00006 0.00595 0.00266 0.00014 0.00043
|
|
50 5PZ 0.00022 -0.00006 0.00008 -0.00004 -0.00012
|
|
46 47 48 49 50
|
|
46 4PY 0.00073
|
|
47 4PZ 0.00029 0.00068
|
|
48 5PX 0.00043 0.00041 0.00058
|
|
49 5PY 0.00019 0.00024 0.00033 0.00020
|
|
50 5PZ -0.00007 0.00031 0.00004 0.00002 0.00025
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.03648
|
|
2 2S -0.07099 0.18820
|
|
3 3S -0.08107 0.15057 0.15743
|
|
4 4S -0.01399 0.02054 0.03008 0.00729
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20840
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.02115 0.04676 0.13900 0.04279 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08321
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.02504 0.06067 0.11687 0.03197 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00152
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00287 0.00791 0.01972 0.00583 0.00000
|
|
14 8D 0 0.00096 -0.00256 -0.00490 -0.00134 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01170
|
|
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 -0.00777
|
|
19 9D 0 0.00001 0.00046 -0.00371 -0.00146 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00421
|
|
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 0.01117
|
|
24 2 H 1S -0.03202 0.06629 0.02172 -0.00440 0.00000
|
|
25 2S 0.00417 -0.00221 -0.01158 -0.00387 0.00000
|
|
26 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00783
|
|
28 4PY 0.00631 -0.01192 -0.00477 0.00047 0.00000
|
|
29 4PZ -0.00313 0.00632 0.00722 0.00149 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00145
|
|
31 5PY -0.00039 -0.00169 -0.00015 0.00026 0.00000
|
|
32 5PZ -0.00017 0.00177 0.00420 0.00123 0.00000
|
|
33 3 H 1S -0.03202 0.06629 0.02172 -0.00440 0.15256
|
|
34 2S 0.00417 -0.00221 -0.01158 -0.00387 0.07448
|
|
35 3S 0.00077 -0.00086 -0.00167 -0.00046 0.00367
|
|
36 4PX 0.00546 -0.01033 -0.00413 0.00041 -0.00676
|
|
37 4PY -0.00316 0.00596 0.00239 -0.00024 0.00843
|
|
38 4PZ -0.00313 0.00632 0.00722 0.00149 0.00727
|
|
39 5PX -0.00034 -0.00147 -0.00013 0.00023 -0.00948
|
|
40 5PY 0.00020 0.00085 0.00007 -0.00013 0.00464
|
|
41 5PZ -0.00017 0.00177 0.00420 0.00123 0.00177
|
|
42 4 H 1S -0.03202 0.06629 0.02172 -0.00440 -0.15256
|
|
43 2S 0.00417 -0.00221 -0.01158 -0.00387 -0.07448
|
|
44 3S 0.00077 -0.00086 -0.00167 -0.00046 -0.00367
|
|
45 4PX -0.00546 0.01033 0.00413 -0.00041 -0.00676
|
|
46 4PY -0.00316 0.00596 0.00239 -0.00024 -0.00843
|
|
47 4PZ -0.00313 0.00632 0.00722 0.00149 -0.00727
|
|
48 5PX 0.00034 0.00147 0.00013 -0.00023 -0.00948
|
|
49 5PY 0.00020 0.00085 0.00007 -0.00013 -0.00464
|
|
50 5PZ -0.00017 0.00177 0.00420 0.00123 -0.00177
|
|
6 7 8 9 10
|
|
6 5PY 0.20840
|
|
7 5PZ 0.00000 0.29478
|
|
8 6PX 0.00000 0.00000 0.03323
|
|
9 6PY 0.08321 0.00000 0.00000 0.03323
|
|
10 6PZ 0.00000 0.20556 0.00000 0.00000 0.14770
|
|
11 7PX 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
12 7PY 0.00152 0.00000 0.00000 0.00061 0.00000
|
|
13 7PZ 0.00000 0.03933 0.00000 0.00000 0.02769
|
|
14 8D 0 0.00000 -0.00858 0.00000 0.00000 -0.00617
|
|
15 8D+1 0.00000 0.00000 -0.00467 0.00000 0.00000
|
|
16 8D-1 -0.01170 0.00000 0.00000 -0.00467 0.00000
|
|
17 8D+2 -0.00777 0.00000 0.00000 -0.00310 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00310 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01125 0.00000 0.00000 -0.00750
|
|
20 9D+1 0.00000 0.00000 0.00168 0.00000 0.00000
|
|
21 9D-1 0.00421 0.00000 0.00000 0.00168 0.00000
|
|
22 9D+2 0.01117 0.00000 0.00000 0.00446 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
24 2 H 1S 0.17616 -0.07132 0.00000 0.07034 -0.03769
|
|
25 2S 0.08601 -0.02772 0.00000 0.03434 -0.01899
|
|
26 3S 0.00423 -0.00293 0.00000 0.00169 -0.00210
|
|
27 4PX 0.00000 0.00000 0.00313 0.00000 0.00000
|
|
28 4PY -0.01163 0.01044 0.00000 -0.00464 0.00518
|
|
29 4PZ 0.00839 0.00755 0.00000 0.00335 0.00606
|
|
30 5PX 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
31 5PY -0.01216 0.00289 0.00000 -0.00486 0.00168
|
|
32 5PZ 0.00205 0.00822 0.00000 0.00082 0.00580
|
|
33 3 H 1S -0.08808 -0.07132 0.06092 -0.03517 -0.03769
|
|
34 2S -0.04300 -0.02772 0.02974 -0.01717 -0.01899
|
|
35 3S -0.00212 -0.00293 0.00146 -0.00085 -0.00210
|
|
36 4PX 0.00843 0.00904 -0.00270 0.00336 0.00448
|
|
37 4PY 0.00297 -0.00522 0.00336 0.00118 -0.00259
|
|
38 4PZ -0.00419 0.00755 0.00290 -0.00167 0.00606
|
|
39 5PX 0.00464 0.00250 -0.00379 0.00185 0.00145
|
|
40 5PY -0.00413 -0.00144 0.00185 -0.00165 -0.00084
|
|
41 5PZ -0.00102 0.00822 0.00071 -0.00041 0.00580
|
|
42 4 H 1S -0.08808 -0.07132 -0.06092 -0.03517 -0.03769
|
|
43 2S -0.04300 -0.02772 -0.02974 -0.01717 -0.01899
|
|
44 3S -0.00212 -0.00293 -0.00146 -0.00085 -0.00210
|
|
45 4PX -0.00843 -0.00904 -0.00270 -0.00336 -0.00448
|
|
46 4PY 0.00297 -0.00522 -0.00336 0.00118 -0.00259
|
|
47 4PZ -0.00419 0.00755 -0.00290 -0.00167 0.00606
|
|
48 5PX -0.00464 -0.00250 -0.00379 -0.00185 -0.00145
|
|
49 5PY -0.00413 -0.00144 -0.00185 -0.00165 -0.00084
|
|
50 5PZ -0.00102 0.00822 -0.00071 -0.00041 0.00580
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00526
|
|
14 8D 0 0.00000 0.00000 -0.00116 0.00026
|
|
15 8D+1 -0.00009 0.00000 0.00000 0.00000 0.00066
|
|
16 8D-1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.00006 0.00000 0.00000 0.00000 0.00044
|
|
19 9D 0 0.00000 0.00000 -0.00148 0.00031 0.00000
|
|
20 9D+1 0.00003 0.00000 0.00000 0.00000 -0.00024
|
|
21 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00008 0.00000 0.00000 0.00000 -0.00063
|
|
24 2 H 1S 0.00000 0.00129 -0.00880 0.00156 0.00000
|
|
25 2S 0.00000 0.00063 -0.00368 0.00079 0.00000
|
|
26 3S 0.00000 0.00003 -0.00039 0.00009 0.00000
|
|
27 4PX 0.00006 0.00000 0.00000 0.00000 -0.00044
|
|
28 4PY 0.00000 -0.00009 0.00127 -0.00021 0.00000
|
|
29 4PZ 0.00000 0.00006 0.00105 -0.00025 0.00000
|
|
30 5PX -0.00001 0.00000 0.00000 0.00000 0.00008
|
|
31 5PY 0.00000 -0.00009 0.00036 -0.00007 0.00000
|
|
32 5PZ 0.00000 0.00001 0.00110 -0.00024 0.00000
|
|
33 3 H 1S 0.00112 -0.00064 -0.00880 0.00156 -0.00856
|
|
34 2S 0.00054 -0.00031 -0.00368 0.00079 -0.00418
|
|
35 3S 0.00003 -0.00002 -0.00039 0.00009 -0.00021
|
|
36 4PX -0.00005 0.00006 0.00110 -0.00019 0.00038
|
|
37 4PY 0.00006 0.00002 -0.00063 0.00011 -0.00047
|
|
38 4PZ 0.00005 -0.00003 0.00105 -0.00025 -0.00041
|
|
39 5PX -0.00007 0.00003 0.00032 -0.00006 0.00053
|
|
40 5PY 0.00003 -0.00003 -0.00018 0.00003 -0.00026
|
|
41 5PZ 0.00001 -0.00001 0.00110 -0.00024 -0.00010
|
|
42 4 H 1S -0.00112 -0.00064 -0.00880 0.00156 0.00856
|
|
43 2S -0.00054 -0.00031 -0.00368 0.00079 0.00418
|
|
44 3S -0.00003 -0.00002 -0.00039 0.00009 0.00021
|
|
45 4PX -0.00005 -0.00006 -0.00110 0.00019 0.00038
|
|
46 4PY -0.00006 0.00002 -0.00063 0.00011 0.00047
|
|
47 4PZ -0.00005 -0.00003 0.00105 -0.00025 0.00041
|
|
48 5PX -0.00007 -0.00003 -0.00032 0.00006 0.00053
|
|
49 5PY -0.00003 -0.00003 -0.00018 0.00003 0.00026
|
|
50 5PZ -0.00001 -0.00001 0.00110 -0.00024 0.00010
|
|
16 17 18 19 20
|
|
16 8D-1 0.00066
|
|
17 8D+2 0.00044 0.00029
|
|
18 8D-2 0.00000 0.00000 0.00029
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00046
|
|
20 9D+1 0.00000 0.00000 -0.00016 0.00000 0.00008
|
|
21 9D-1 -0.00024 -0.00016 0.00000 0.00000 0.00000
|
|
22 9D+2 -0.00063 -0.00042 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00042 0.00000 0.00023
|
|
24 2 H 1S -0.00989 -0.00657 0.00000 0.00369 0.00000
|
|
25 2S -0.00483 -0.00321 0.00000 0.00109 0.00000
|
|
26 3S -0.00024 -0.00016 0.00000 0.00011 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00029 0.00000 0.00016
|
|
28 4PY 0.00065 0.00043 0.00000 -0.00057 0.00000
|
|
29 4PZ -0.00047 -0.00031 0.00000 -0.00022 0.00000
|
|
30 5PX 0.00000 0.00000 0.00005 0.00000 -0.00003
|
|
31 5PY 0.00068 0.00045 0.00000 -0.00014 0.00000
|
|
32 5PZ -0.00012 -0.00008 0.00000 -0.00031 0.00000
|
|
33 3 H 1S 0.00494 0.00329 -0.00569 0.00369 0.00308
|
|
34 2S 0.00241 0.00160 -0.00278 0.00109 0.00150
|
|
35 3S 0.00012 0.00008 -0.00014 0.00011 0.00007
|
|
36 4PX -0.00047 -0.00031 0.00025 -0.00049 -0.00014
|
|
37 4PY -0.00017 -0.00011 -0.00031 0.00028 0.00017
|
|
38 4PZ 0.00024 0.00016 -0.00027 -0.00022 0.00015
|
|
39 5PX -0.00026 -0.00017 0.00035 -0.00012 -0.00019
|
|
40 5PY 0.00023 0.00015 -0.00017 0.00007 0.00009
|
|
41 5PZ 0.00006 0.00004 -0.00007 -0.00031 0.00004
|
|
42 4 H 1S 0.00494 0.00329 0.00569 0.00369 -0.00308
|
|
43 2S 0.00241 0.00160 0.00278 0.00109 -0.00150
|
|
44 3S 0.00012 0.00008 0.00014 0.00011 -0.00007
|
|
45 4PX 0.00047 0.00031 0.00025 0.00049 -0.00014
|
|
46 4PY -0.00017 -0.00011 0.00031 0.00028 -0.00017
|
|
47 4PZ 0.00024 0.00016 0.00027 -0.00022 -0.00015
|
|
48 5PX 0.00026 0.00017 0.00035 0.00012 -0.00019
|
|
49 5PY 0.00023 0.00015 0.00017 0.00007 -0.00009
|
|
50 5PZ 0.00006 0.00004 0.00007 -0.00031 -0.00004
|
|
21 22 23 24 25
|
|
21 9D-1 0.00008
|
|
22 9D+2 0.00023 0.00060
|
|
23 9D-2 0.00000 0.00000 0.00060
|
|
24 2 H 1S 0.00356 0.00944 0.00000 0.19954
|
|
25 2S 0.00174 0.00461 0.00000 0.08032 0.03814
|
|
26 3S 0.00009 0.00023 0.00000 0.00411 0.00202
|
|
27 4PX 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
28 4PY -0.00023 -0.00062 0.00000 -0.01820 -0.00594
|
|
29 4PZ 0.00017 0.00045 0.00000 0.00747 0.00281
|
|
30 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
31 5PY -0.00025 -0.00065 0.00000 -0.01190 -0.00532
|
|
32 5PZ 0.00004 0.00011 0.00000 -0.00006 0.00008
|
|
33 3 H 1S -0.00178 -0.00472 0.00818 -0.02383 -0.02873
|
|
34 2S -0.00087 -0.00231 0.00399 -0.02873 -0.01511
|
|
35 3S -0.00004 -0.00011 0.00020 -0.00125 -0.00060
|
|
36 4PX 0.00017 0.00045 -0.00036 -0.00013 0.00249
|
|
37 4PY 0.00006 0.00016 0.00045 0.00669 0.00179
|
|
38 4PZ -0.00008 -0.00022 0.00039 -0.00317 -0.00238
|
|
39 5PX 0.00009 0.00025 -0.00051 0.00252 0.00165
|
|
40 5PY -0.00008 -0.00022 0.00025 -0.00268 -0.00155
|
|
41 5PZ -0.00002 -0.00005 0.00010 -0.00266 -0.00119
|
|
42 4 H 1S -0.00178 -0.00472 -0.00818 -0.02383 -0.02873
|
|
43 2S -0.00087 -0.00231 -0.00399 -0.02873 -0.01511
|
|
44 3S -0.00004 -0.00011 -0.00020 -0.00125 -0.00060
|
|
45 4PX -0.00017 -0.00045 -0.00036 0.00013 -0.00249
|
|
46 4PY 0.00006 0.00016 -0.00045 0.00669 0.00179
|
|
47 4PZ -0.00008 -0.00022 -0.00039 -0.00317 -0.00238
|
|
48 5PX -0.00009 -0.00025 -0.00051 -0.00252 -0.00165
|
|
49 5PY -0.00008 -0.00022 -0.00025 -0.00268 -0.00155
|
|
50 5PZ -0.00002 -0.00005 -0.00010 -0.00266 -0.00119
|
|
26 27 28 29 30
|
|
26 3S 0.00012
|
|
27 4PX 0.00000 0.00029
|
|
28 4PY -0.00031 0.00000 0.00204
|
|
29 4PZ 0.00008 0.00000 -0.00059 0.00068
|
|
30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00001
|
|
31 5PY -0.00027 0.00000 0.00094 -0.00048 0.00000
|
|
32 5PZ -0.00004 0.00000 0.00014 0.00031 0.00000
|
|
33 3 H 1S -0.00125 0.00573 -0.00346 -0.00317 -0.00106
|
|
34 2S -0.00060 0.00280 0.00126 -0.00238 -0.00052
|
|
35 3S -0.00001 0.00014 0.00004 -0.00017 -0.00003
|
|
36 4PX 0.00011 -0.00025 0.00074 0.00024 0.00005
|
|
37 4PY 0.00010 0.00032 -0.00086 0.00018 -0.00006
|
|
38 4PZ -0.00017 0.00027 0.00011 0.00017 -0.00005
|
|
39 5PX 0.00007 -0.00036 -0.00003 0.00020 0.00007
|
|
40 5PY -0.00007 0.00017 0.00010 -0.00017 -0.00003
|
|
41 5PZ -0.00010 0.00007 0.00031 0.00018 -0.00001
|
|
42 4 H 1S -0.00125 -0.00573 -0.00346 -0.00317 0.00106
|
|
43 2S -0.00060 -0.00280 0.00126 -0.00238 0.00052
|
|
44 3S -0.00001 -0.00014 0.00004 -0.00017 0.00003
|
|
45 4PX -0.00011 -0.00025 -0.00074 -0.00024 0.00005
|
|
46 4PY 0.00010 -0.00032 -0.00086 0.00018 0.00006
|
|
47 4PZ -0.00017 -0.00027 0.00011 0.00017 0.00005
|
|
48 5PX -0.00007 -0.00036 0.00003 -0.00020 0.00007
|
|
49 5PY -0.00007 -0.00017 0.00010 -0.00017 0.00003
|
|
50 5PZ -0.00010 -0.00007 0.00031 0.00018 0.00001
|
|
31 32 33 34 35
|
|
31 5PY 0.00076
|
|
32 5PZ -0.00005 0.00025
|
|
33 3 H 1S 0.00353 -0.00266 0.19954
|
|
34 2S 0.00221 -0.00119 0.08032 0.03814
|
|
35 3S 0.00010 -0.00010 0.00411 0.00202 0.00012
|
|
36 4PX -0.00026 0.00031 -0.01576 -0.00514 -0.00027
|
|
37 4PY -0.00030 -0.00010 0.00910 0.00297 0.00015
|
|
38 4PZ 0.00026 0.00018 0.00747 0.00281 0.00008
|
|
39 5PX -0.00022 0.00011 -0.01030 -0.00461 -0.00024
|
|
40 5PY 0.00021 -0.00008 0.00595 0.00266 0.00014
|
|
41 5PZ 0.00013 0.00022 -0.00006 0.00008 -0.00004
|
|
42 4 H 1S 0.00353 -0.00266 -0.02383 -0.02873 -0.00125
|
|
43 2S 0.00221 -0.00119 -0.02873 -0.01511 -0.00060
|
|
44 3S 0.00010 -0.00010 -0.00125 -0.00060 -0.00001
|
|
45 4PX 0.00026 -0.00031 0.00586 0.00031 0.00003
|
|
46 4PY -0.00030 -0.00010 -0.00324 -0.00305 -0.00014
|
|
47 4PZ 0.00026 0.00018 -0.00317 -0.00238 -0.00017
|
|
48 5PX 0.00022 -0.00011 -0.00358 -0.00217 -0.00010
|
|
49 5PY 0.00021 -0.00008 -0.00084 -0.00066 -0.00003
|
|
50 5PZ 0.00013 0.00022 -0.00266 -0.00119 -0.00010
|
|
36 37 38 39 40
|
|
36 4PX 0.00161
|
|
37 4PY -0.00076 0.00073
|
|
38 4PZ -0.00051 0.00029 0.00068
|
|
39 5PX 0.00069 -0.00043 -0.00041 0.00058
|
|
40 5PY -0.00043 0.00019 0.00024 -0.00033 0.00020
|
|
41 5PZ 0.00012 -0.00007 0.00031 -0.00004 0.00002
|
|
42 4 H 1S -0.00586 -0.00324 -0.00317 0.00358 -0.00084
|
|
43 2S -0.00031 -0.00305 -0.00238 0.00217 -0.00066
|
|
44 3S -0.00003 -0.00014 -0.00017 0.00010 -0.00003
|
|
45 4PX -0.00117 0.00021 0.00004 -0.00008 0.00013
|
|
46 4PY -0.00021 0.00005 -0.00029 0.00034 -0.00018
|
|
47 4PZ -0.00004 -0.00029 0.00017 0.00025 -0.00009
|
|
48 5PX -0.00008 -0.00034 -0.00025 0.00029 -0.00010
|
|
49 5PY -0.00013 -0.00018 -0.00009 0.00010 -0.00001
|
|
50 5PZ 0.00024 -0.00021 0.00018 0.00012 -0.00006
|
|
41 42 43 44 45
|
|
41 5PZ 0.00025
|
|
42 4 H 1S -0.00266 0.19954
|
|
43 2S -0.00119 0.08032 0.03814
|
|
44 3S -0.00010 0.00411 0.00202 0.00012
|
|
45 4PX -0.00024 0.01576 0.00514 0.00027 0.00161
|
|
46 4PY -0.00021 0.00910 0.00297 0.00015 0.00076
|
|
47 4PZ 0.00018 0.00747 0.00281 0.00008 0.00051
|
|
48 5PX -0.00012 0.01030 0.00461 0.00024 0.00069
|
|
49 5PY -0.00006 0.00595 0.00266 0.00014 0.00043
|
|
50 5PZ 0.00022 -0.00006 0.00008 -0.00004 -0.00012
|
|
46 47 48 49 50
|
|
46 4PY 0.00073
|
|
47 4PZ 0.00029 0.00068
|
|
48 5PX 0.00043 0.00041 0.00058
|
|
49 5PY 0.00019 0.00024 0.00033 0.00020
|
|
50 5PZ -0.00007 0.00031 0.00004 0.00002 0.00025
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 2.07297
|
|
2 2S -0.03072 0.37641
|
|
3 3S -0.02946 0.23947 0.31486
|
|
4 4S -0.00200 0.01647 0.04471 0.01458
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.41681
|
|
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 0.08690
|
|
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 0.00044
|
|
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 H 1S -0.00329 0.04216 0.02107 -0.00344 0.00000
|
|
25 2S 0.00063 -0.00181 -0.01614 -0.00611 0.00000
|
|
26 3S 0.00006 -0.00038 -0.00156 -0.00077 0.00000
|
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00323
|
|
28 4PY -0.00120 0.00955 0.00282 -0.00007 0.00000
|
|
29 4PZ -0.00026 0.00218 0.00183 0.00010 0.00000
|
|
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00067
|
|
31 5PY 0.00008 0.00157 0.00017 -0.00016 0.00000
|
|
32 5PZ -0.00002 0.00071 0.00205 0.00032 0.00000
|
|
33 3 H 1S -0.00329 0.04216 0.02107 -0.00344 0.07952
|
|
34 2S 0.00063 -0.00181 -0.01614 -0.00611 0.01702
|
|
35 3S 0.00006 -0.00038 -0.00156 -0.00077 0.00012
|
|
36 4PX -0.00090 0.00716 0.00211 -0.00005 0.00246
|
|
37 4PY -0.00030 0.00239 0.00070 -0.00002 0.00377
|
|
38 4PZ -0.00026 0.00218 0.00183 0.00010 0.00280
|
|
39 5PX 0.00006 0.00118 0.00012 -0.00012 -0.00190
|
|
40 5PY 0.00002 0.00039 0.00004 -0.00004 0.00070
|
|
41 5PZ -0.00002 0.00071 0.00205 0.00032 0.00023
|
|
42 4 H 1S -0.00329 0.04216 0.02107 -0.00344 0.07952
|
|
43 2S 0.00063 -0.00181 -0.01614 -0.00611 0.01702
|
|
44 3S 0.00006 -0.00038 -0.00156 -0.00077 0.00012
|
|
45 4PX -0.00090 0.00716 0.00211 -0.00005 0.00246
|
|
46 4PY -0.00030 0.00239 0.00070 -0.00002 0.00377
|
|
47 4PZ -0.00026 0.00218 0.00183 0.00010 0.00280
|
|
48 5PX 0.00006 0.00118 0.00012 -0.00012 -0.00190
|
|
49 5PY 0.00002 0.00039 0.00004 -0.00004 0.00070
|
|
50 5PZ -0.00002 0.00071 0.00205 0.00032 0.00023
|
|
6 7 8 9 10
|
|
6 5PY 0.41681
|
|
7 5PZ 0.00000 0.58955
|
|
8 6PX 0.00000 0.00000 0.06645
|
|
9 6PY 0.08690 0.00000 0.00000 0.06645
|
|
10 6PZ 0.00000 0.21467 0.00000 0.00000 0.29540
|
|
11 7PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
12 7PY 0.00044 0.00000 0.00000 0.00071 0.00000
|
|
13 7PZ 0.00000 0.01125 0.00000 0.00000 0.03234
|
|
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 H 1S 0.10603 0.01845 0.00000 0.07871 0.01813
|
|
25 2S 0.02269 0.00314 0.00000 0.02857 0.00679
|
|
26 3S 0.00016 0.00005 0.00000 0.00032 0.00017
|
|
27 4PX 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
28 4PY 0.00723 0.00464 0.00000 0.00016 0.00164
|
|
29 4PZ 0.00373 0.00167 0.00000 0.00106 0.00343
|
|
30 5PX 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
31 5PY -0.00137 0.00044 0.00000 -0.00310 0.00053
|
|
32 5PZ 0.00031 0.00328 0.00000 0.00026 0.00718
|
|
33 3 H 1S 0.02651 0.01845 0.05903 0.01968 0.01813
|
|
34 2S 0.00567 0.00314 0.02143 0.00714 0.00679
|
|
35 3S 0.00004 0.00005 0.00024 0.00008 0.00017
|
|
36 4PX 0.00377 0.00348 -0.00041 0.00107 0.00123
|
|
37 4PY 0.00046 0.00116 0.00107 0.00061 0.00041
|
|
38 4PZ 0.00093 0.00167 0.00079 0.00026 0.00343
|
|
39 5PX 0.00070 0.00033 -0.00312 0.00059 0.00040
|
|
40 5PY -0.00155 0.00011 0.00059 -0.00196 0.00013
|
|
41 5PZ 0.00008 0.00328 0.00019 0.00006 0.00718
|
|
42 4 H 1S 0.02651 0.01845 0.05903 0.01968 0.01813
|
|
43 2S 0.00567 0.00314 0.02143 0.00714 0.00679
|
|
44 3S 0.00004 0.00005 0.00024 0.00008 0.00017
|
|
45 4PX 0.00377 0.00348 -0.00041 0.00107 0.00123
|
|
46 4PY 0.00046 0.00116 0.00107 0.00061 0.00041
|
|
47 4PZ 0.00093 0.00167 0.00079 0.00026 0.00343
|
|
48 5PX 0.00070 0.00033 -0.00312 0.00059 0.00040
|
|
49 5PY -0.00155 0.00011 0.00059 -0.00196 0.00013
|
|
50 5PZ 0.00008 0.00328 0.00019 0.00006 0.00718
|
|
11 12 13 14 15
|
|
11 7PX 0.00002
|
|
12 7PY 0.00000 0.00002
|
|
13 7PZ 0.00000 0.00000 0.01053
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00052
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
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 0.00032 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 H 1S 0.00000 0.00073 0.00214 -0.00026 0.00000
|
|
25 2S 0.00000 0.00056 0.00141 -0.00002 0.00000
|
|
26 3S 0.00000 0.00002 0.00008 0.00000 0.00000
|
|
27 4PX 0.00002 0.00000 0.00000 0.00000 0.00014
|
|
28 4PY 0.00000 -0.00002 0.00006 0.00002 0.00000
|
|
29 4PZ 0.00000 0.00000 0.00031 0.00013 0.00000
|
|
30 5PX -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
31 5PY 0.00000 -0.00009 0.00005 0.00001 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00140 0.00003 0.00000
|
|
33 3 H 1S 0.00055 0.00018 0.00214 -0.00026 0.00294
|
|
34 2S 0.00042 0.00014 0.00141 -0.00002 0.00020
|
|
35 3S 0.00001 0.00000 0.00008 0.00000 0.00000
|
|
36 4PX -0.00001 0.00000 0.00004 0.00002 0.00009
|
|
37 4PY 0.00000 0.00001 0.00001 0.00001 0.00015
|
|
38 4PZ 0.00000 0.00000 0.00031 0.00013 -0.00014
|
|
39 5PX -0.00008 0.00000 0.00004 0.00001 -0.00003
|
|
40 5PY 0.00000 -0.00004 0.00001 0.00000 0.00001
|
|
41 5PZ 0.00000 0.00000 0.00140 0.00003 -0.00002
|
|
42 4 H 1S 0.00055 0.00018 0.00214 -0.00026 0.00294
|
|
43 2S 0.00042 0.00014 0.00141 -0.00002 0.00020
|
|
44 3S 0.00001 0.00000 0.00008 0.00000 0.00000
|
|
45 4PX -0.00001 0.00000 0.00004 0.00002 0.00009
|
|
46 4PY 0.00000 0.00001 0.00001 0.00001 0.00015
|
|
47 4PZ 0.00000 0.00000 0.00031 0.00013 -0.00014
|
|
48 5PX -0.00008 0.00000 0.00004 0.00001 -0.00003
|
|
49 5PY 0.00000 -0.00004 0.00001 0.00000 0.00001
|
|
50 5PZ 0.00000 0.00000 0.00140 0.00003 -0.00002
|
|
16 17 18 19 20
|
|
16 8D-1 0.00131
|
|
17 8D+2 0.00000 0.00058
|
|
18 8D-2 0.00000 0.00000 0.00058
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00092
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
21 9D-1 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
24 2 H 1S 0.00392 0.00303 0.00000 -0.00089 0.00000
|
|
25 2S 0.00027 0.00021 0.00000 -0.00009 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4PX 0.00000 0.00000 -0.00021 0.00000 -0.00006
|
|
28 4PY 0.00028 0.00006 0.00000 0.00020 0.00000
|
|
29 4PZ -0.00019 0.00012 0.00000 0.00012 0.00000
|
|
30 5PX 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
31 5PY -0.00002 -0.00007 0.00000 0.00006 0.00000
|
|
32 5PZ -0.00003 0.00000 0.00000 0.00014 0.00000
|
|
33 3 H 1S 0.00098 0.00076 0.00227 -0.00089 -0.00152
|
|
34 2S 0.00007 0.00005 0.00015 -0.00009 -0.00027
|
|
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 4PX 0.00015 -0.00008 0.00007 0.00015 0.00001
|
|
37 4PY 0.00002 -0.00006 -0.00008 0.00005 -0.00003
|
|
38 4PZ -0.00005 0.00003 0.00009 0.00012 0.00009
|
|
39 5PX 0.00001 -0.00003 -0.00002 0.00004 0.00004
|
|
40 5PY -0.00002 0.00002 -0.00003 0.00001 -0.00001
|
|
41 5PZ -0.00001 0.00000 0.00000 0.00014 0.00002
|
|
42 4 H 1S 0.00098 0.00076 0.00227 -0.00089 -0.00152
|
|
43 2S 0.00007 0.00005 0.00015 -0.00009 -0.00027
|
|
44 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 4PX 0.00015 -0.00008 0.00007 0.00015 0.00001
|
|
46 4PY 0.00002 -0.00006 -0.00008 0.00005 -0.00003
|
|
47 4PZ -0.00005 0.00003 0.00009 0.00012 0.00009
|
|
48 5PX 0.00001 -0.00003 -0.00002 0.00004 0.00004
|
|
49 5PY -0.00002 0.00002 -0.00003 0.00001 -0.00001
|
|
50 5PZ -0.00001 0.00000 0.00000 0.00014 0.00002
|
|
21 22 23 24 25
|
|
21 9D-1 0.00017
|
|
22 9D+2 0.00000 0.00120
|
|
23 9D-2 0.00000 0.00000 0.00120
|
|
24 2 H 1S -0.00202 -0.00624 0.00000 0.39908
|
|
25 2S -0.00036 -0.00110 0.00000 0.11002 0.07627
|
|
26 3S 0.00000 0.00000 0.00000 0.00250 0.00286
|
|
27 4PX 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
28 4PY -0.00001 0.00026 0.00000 0.00000 0.00000
|
|
29 4PZ 0.00012 -0.00010 0.00000 0.00000 0.00000
|
|
30 5PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
31 5PY 0.00004 0.00041 0.00000 0.00000 0.00000
|
|
32 5PZ 0.00003 -0.00001 0.00000 0.00000 0.00000
|
|
33 3 H 1S -0.00051 -0.00156 -0.00468 -0.00437 -0.01576
|
|
34 2S -0.00009 -0.00027 -0.00082 -0.01576 -0.01707
|
|
35 3S 0.00000 0.00000 0.00000 -0.00059 -0.00068
|
|
36 4PX -0.00003 0.00026 0.00003 0.00002 -0.00041
|
|
37 4PY -0.00002 0.00009 0.00026 0.00141 0.00052
|
|
38 4PZ 0.00003 -0.00002 -0.00007 0.00000 0.00000
|
|
39 5PX -0.00001 0.00016 0.00013 -0.00118 -0.00095
|
|
40 5PY 0.00003 -0.00011 0.00016 -0.00216 -0.00155
|
|
41 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
42 4 H 1S -0.00051 -0.00156 -0.00468 -0.00437 -0.01576
|
|
43 2S -0.00009 -0.00027 -0.00082 -0.01576 -0.01707
|
|
44 3S 0.00000 0.00000 0.00000 -0.00059 -0.00068
|
|
45 4PX -0.00003 0.00026 0.00003 0.00002 -0.00041
|
|
46 4PY -0.00002 0.00009 0.00026 0.00141 0.00052
|
|
47 4PZ 0.00003 -0.00002 -0.00007 0.00000 0.00000
|
|
48 5PX -0.00001 0.00016 0.00013 -0.00118 -0.00095
|
|
49 5PY 0.00003 -0.00011 0.00016 -0.00216 -0.00155
|
|
50 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 3S 0.00023
|
|
27 4PX 0.00000 0.00059
|
|
28 4PY 0.00000 0.00000 0.00409
|
|
29 4PZ 0.00000 0.00000 0.00000 0.00135
|
|
30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00002
|
|
31 5PY 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
33 3 H 1S -0.00059 0.00070 0.00073 0.00000 -0.00049
|
|
34 2S -0.00068 0.00046 -0.00036 0.00000 -0.00030
|
|
35 3S -0.00002 0.00001 0.00000 0.00000 -0.00001
|
|
36 4PX 0.00000 0.00001 0.00014 0.00000 0.00001
|
|
37 4PY 0.00001 0.00006 0.00024 0.00000 -0.00002
|
|
38 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
39 5PX -0.00002 -0.00005 -0.00001 0.00000 0.00005
|
|
40 5PY -0.00003 0.00005 -0.00002 0.00000 -0.00002
|
|
41 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
42 4 H 1S -0.00059 0.00070 0.00073 0.00000 -0.00049
|
|
43 2S -0.00068 0.00046 -0.00036 0.00000 -0.00030
|
|
44 3S -0.00002 0.00001 0.00000 0.00000 -0.00001
|
|
45 4PX 0.00000 0.00001 0.00014 0.00000 0.00001
|
|
46 4PY 0.00001 0.00006 0.00024 0.00000 -0.00002
|
|
47 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
48 5PX -0.00002 -0.00005 -0.00001 0.00000 0.00005
|
|
49 5PY -0.00003 0.00005 -0.00002 0.00000 -0.00002
|
|
50 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
31 32 33 34 35
|
|
31 5PY 0.00153
|
|
32 5PZ 0.00000 0.00050
|
|
33 3 H 1S -0.00285 0.00000 0.39908
|
|
34 2S -0.00220 0.00000 0.11002 0.07627
|
|
35 3S -0.00004 0.00000 0.00250 0.00286 0.00023
|
|
36 4PX -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
37 4PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
38 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
39 5PX -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
42 4 H 1S -0.00285 0.00000 -0.00437 -0.01576 -0.00059
|
|
43 2S -0.00220 0.00000 -0.01576 -0.01707 -0.00068
|
|
44 3S -0.00004 0.00000 -0.00059 -0.00068 -0.00002
|
|
45 4PX -0.00008 0.00000 0.00143 0.00010 0.00000
|
|
46 4PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
47 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
48 5PX -0.00013 0.00000 -0.00334 -0.00250 -0.00004
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 4PX 0.00321
|
|
37 4PY 0.00000 0.00146
|
|
38 4PZ 0.00000 0.00000 0.00135
|
|
39 5PX 0.00065 0.00000 0.00000 0.00115
|
|
40 5PY 0.00000 0.00018 0.00000 0.00000 0.00040
|
|
41 5PZ 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
42 4 H 1S 0.00143 0.00000 0.00000 -0.00334 0.00000
|
|
43 2S 0.00010 0.00000 0.00000 -0.00250 0.00000
|
|
44 3S 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
45 4PX 0.00045 0.00000 0.00000 0.00003 0.00000
|
|
46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
47 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
48 5PX 0.00003 0.00000 0.00000 -0.00009 0.00000
|
|
49 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00001
|
|
50 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PZ 0.00050
|
|
42 4 H 1S 0.00000 0.39908
|
|
43 2S 0.00000 0.11002 0.07627
|
|
44 3S 0.00000 0.00250 0.00286 0.00023
|
|
45 4PX 0.00000 0.00000 0.00000 0.00000 0.00321
|
|
46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
48 5PX 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PZ 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 4PY 0.00146
|
|
47 4PZ 0.00000 0.00135
|
|
48 5PX 0.00000 0.00000 0.00115
|
|
49 5PY 0.00018 0.00000 0.00000 0.00040
|
|
50 5PZ 0.00000 0.00029 0.00000 0.00000 0.00050
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.99881 0.99941 0.99941 0.00000
|
|
2 2S 0.76354 0.38177 0.38177 0.00000
|
|
3 3S 0.60027 0.30014 0.30014 0.00000
|
|
4 4S 0.04336 0.02168 0.02168 0.00000
|
|
5 5PX 0.71613 0.35806 0.35806 0.00000
|
|
6 5PY 0.71613 0.35806 0.35806 0.00000
|
|
7 5PZ 0.91047 0.45523 0.45523 0.00000
|
|
8 6PX 0.31511 0.15755 0.15755 0.00000
|
|
9 6PY 0.31511 0.15755 0.15755 0.00000
|
|
10 6PZ 0.65600 0.32800 0.32800 0.00000
|
|
11 7PX 0.00298 0.00149 0.00149 0.00000
|
|
12 7PY 0.00298 0.00149 0.00149 0.00000
|
|
13 7PZ 0.07047 0.03523 0.03523 0.00000
|
|
14 8D 0 0.00056 0.00028 0.00028 0.00000
|
|
15 8D+1 0.00761 0.00381 0.00381 0.00000
|
|
16 8D-1 0.00761 0.00381 0.00381 0.00000
|
|
17 8D+2 0.00487 0.00243 0.00243 0.00000
|
|
18 8D-2 0.00487 0.00243 0.00243 0.00000
|
|
19 9D 0 -0.00016 -0.00008 -0.00008 0.00000
|
|
20 9D+1 -0.00344 -0.00172 -0.00172 0.00000
|
|
21 9D-1 -0.00344 -0.00172 -0.00172 0.00000
|
|
22 9D+2 -0.00894 -0.00447 -0.00447 0.00000
|
|
23 9D-2 -0.00894 -0.00447 -0.00447 0.00000
|
|
24 2 H 1S 0.74454 0.37227 0.37227 0.00000
|
|
25 2S 0.15595 0.07798 0.07798 0.00000
|
|
26 3S 0.00106 0.00053 0.00053 0.00000
|
|
27 4PX 0.00871 0.00436 0.00436 0.00000
|
|
28 4PY 0.03201 0.01600 0.01600 0.00000
|
|
29 4PZ 0.01602 0.00801 0.00801 0.00000
|
|
30 5PX -0.00313 -0.00156 -0.00156 0.00000
|
|
31 5PY -0.00952 -0.00476 -0.00476 0.00000
|
|
32 5PZ 0.01702 0.00851 0.00851 0.00000
|
|
33 3 H 1S 0.74454 0.37227 0.37227 0.00000
|
|
34 2S 0.15595 0.07798 0.07798 0.00000
|
|
35 3S 0.00106 0.00053 0.00053 0.00000
|
|
36 4PX 0.02618 0.01309 0.01309 0.00000
|
|
37 4PY 0.01454 0.00727 0.00727 0.00000
|
|
38 4PZ 0.01602 0.00801 0.00801 0.00000
|
|
39 5PX -0.00792 -0.00396 -0.00396 0.00000
|
|
40 5PY -0.00472 -0.00236 -0.00236 0.00000
|
|
41 5PZ 0.01702 0.00851 0.00851 0.00000
|
|
42 4 H 1S 0.74454 0.37227 0.37227 0.00000
|
|
43 2S 0.15595 0.07798 0.07798 0.00000
|
|
44 3S 0.00106 0.00053 0.00053 0.00000
|
|
45 4PX 0.02618 0.01309 0.01309 0.00000
|
|
46 4PY 0.01454 0.00727 0.00727 0.00000
|
|
47 4PZ 0.01602 0.00801 0.00801 0.00000
|
|
48 5PX -0.00792 -0.00396 -0.00396 0.00000
|
|
49 5PY -0.00472 -0.00236 -0.00236 0.00000
|
|
50 5PZ 0.01702 0.00851 0.00851 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 N 5.992392 0.373192 0.373192 0.373192
|
|
2 H 0.373192 0.716644 -0.063580 -0.063580
|
|
3 H 0.373192 -0.063580 0.716644 -0.063580
|
|
4 H 0.373192 -0.063580 -0.063580 0.716644
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 N 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.111968 0.000000
|
|
2 H 0.037323 0.000000
|
|
3 H 0.037323 0.000000
|
|
4 H 0.037323 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 26.8071
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6843 Tot= 1.6843
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.2916 YY= -6.2916 ZZ= -9.2615
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9900 YY= 0.9900 ZZ= -1.9799
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9232 ZZZ= -1.5100 XYY= 0.0000
|
|
XXY= -0.9232 XXZ= -0.9374 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.9374 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.0827 YYYY= -10.0827 ZZZZ= -12.6783 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3468 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.3609 XXZZ= -3.9075 YYZZ= -3.9075
|
|
XXYZ= 0.3468 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.190567219859D+01 E-N=-1.555264734891D+02 KE= 5.606516354841D+01
|
|
Symmetry A' KE= 5.348357404179D+01
|
|
Symmetry A" KE= 2.581589506624D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.554244 22.124523
|
|
2 (A1)--O -1.143813 1.789417
|
|
3 (E)--O -0.624715 1.290795
|
|
4 (E)--O -0.624715 1.290795
|
|
5 (A1)--O -0.432531 1.537052
|
|
6 (A1)--V 0.035616 0.098238
|
|
7 (E)--V 0.059944 0.085550
|
|
8 (E)--V 0.059944 0.085550
|
|
9 (A1)--V 0.149640 0.272492
|
|
10 (A1)--V 0.197255 0.433722
|
|
11 (E)--V 0.202097 0.254908
|
|
12 (E)--V 0.202097 0.254908
|
|
13 (E)--V 0.293139 0.644952
|
|
14 (E)--V 0.293139 0.644952
|
|
15 (A1)--V 0.340745 0.505296
|
|
16 (E)--V 0.342257 0.416503
|
|
17 (E)--V 0.342257 0.416503
|
|
18 (A1)--V 0.468530 0.836867
|
|
19 (A2)--V 0.527640 0.566246
|
|
20 (E)--V 0.534557 0.663925
|
|
21 (E)--V 0.534557 0.663925
|
|
22 (A1)--V 0.615420 1.172497
|
|
23 (E)--V 0.640373 0.782915
|
|
24 (E)--V 0.640373 0.782915
|
|
25 (E)--V 0.707771 1.262525
|
|
26 (E)--V 0.707771 1.262525
|
|
27 (A1)--V 0.843687 1.069962
|
|
28 (E)--V 0.917553 1.108413
|
|
29 (E)--V 0.917553 1.108413
|
|
30 (A1)--V 1.139136 2.129766
|
|
31 (E)--V 1.209823 2.319876
|
|
32 (E)--V 1.209823 2.319876
|
|
33 (A1)--V 1.358248 3.107250
|
|
34 (E)--V 1.808352 2.575595
|
|
35 (E)--V 1.808352 2.575595
|
|
36 (A2)--V 1.949753 2.336323
|
|
37 (E)--V 2.055797 2.455654
|
|
38 (E)--V 2.055797 2.455654
|
|
39 (A1)--V 2.103122 2.576682
|
|
40 (E)--V 2.327721 2.967007
|
|
41 (E)--V 2.327721 2.967007
|
|
42 (A1)--V 2.380399 3.574502
|
|
43 (E)--V 2.406709 3.776922
|
|
44 (E)--V 2.406709 3.776922
|
|
45 (A1)--V 2.675328 3.622282
|
|
46 (E)--V 2.901631 3.662154
|
|
47 (E)--V 2.901631 3.662154
|
|
48 (A1)--V 3.093877 4.463543
|
|
49 (E)--V 3.526919 4.966049
|
|
50 (E)--V 3.526919 4.966049
|
|
Total kinetic energy from orbitals= 5.606516354841D+01
|
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 4.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3N1\LOOS\04-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.
|
|
01719433,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.0
|
|
1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H
|
|
F=-56.2050014\MP2=-56.4048117\MP3=-56.4174297\PUHF=-56.2050014\PMP2-0=
|
|
-56.4048117\MP4SDQ=-56.4196837\CCSD=-56.4198687\CCSD(T)=-56.4253871\RM
|
|
SD=3.311e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
|
|
|
|
|
|
WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL
|
|
Job cpu time: 0 days 0 hours 19 minutes 5.7 seconds.
|
|
File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:16:11 2019.
|