1538 lines
90 KiB
Plaintext
1538 lines
90 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HCl.inp
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Output=HCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7382.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7383.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 16:00:04 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Cl
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H 1 R
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Variables:
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R 1.28367
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 35 1
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AtmWgt= 34.9688527 1.0078250
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -8.1650000 0.0000000
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NMagM= 0.8218740 2.7928460
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AtZNuc= 17.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.283673
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---------------------------------------------------------------------
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Stoichiometry ClH
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Framework group C*V[C*(HCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 17 0 0.000000 0.000000 0.071315
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2 1 0 0.000000 0.000000 -1.212358
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
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Leave Link 202 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317
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0.1279000000D+06 0.2408031561D-03
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0.1917000000D+05 0.1868281399D-02
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0.4363000000D+04 0.9694154040D-02
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0.1236000000D+04 0.3925828587D-01
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0.4036000000D+03 0.1257356400D+00
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0.1457000000D+03 0.2988351996D+00
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0.5681000000D+02 0.4208754485D+00
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0.2323000000D+02 0.2365405891D+00
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0.6644000000D+01 0.2173229091D-01
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Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317
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0.4363000000D+04 -0.5509651144D-04
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0.1236000000D+04 -0.1827052095D-03
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0.4036000000D+03 -0.3349963673D-02
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0.1457000000D+03 -0.1551112657D-01
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0.5681000000D+02 -0.8105480450D-01
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0.2323000000D+02 -0.6242986825D-01
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0.6644000000D+01 0.5017502668D+00
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0.2575000000D+01 0.6035924775D+00
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Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317
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0.4363000000D+04 -0.8775576945D-05
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0.1236000000D+04 0.3255402581D-04
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0.1457000000D+03 0.1779675118D-02
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0.5681000000D+02 0.5055938978D-02
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0.2323000000D+02 0.1351339040D-01
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0.6644000000D+01 -0.1324943422D+00
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0.2575000000D+01 -0.4360576759D+00
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0.5371000000D+00 0.1237601371D+01
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Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317
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0.1938000000D+00 0.1000000000D+01
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Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317
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0.6080000000D-01 0.1000000000D+01
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Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317
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0.4176000000D+03 0.5264464995D-02
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0.9833000000D+02 0.3986808520D-01
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0.3104000000D+02 0.1648068774D+00
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0.1119000000D+02 0.3876806852D+00
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0.4249000000D+01 0.4575650195D+00
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0.1624000000D+01 0.1513597742D+00
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Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317
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0.9833000000D+02 0.1400555738D-03
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0.3104000000D+02 -0.3104349717D-02
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0.1119000000D+02 -0.7983955198D-02
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0.4249000000D+01 -0.4288879095D-01
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0.1624000000D+01 0.1968140533D+00
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0.5322000000D+00 0.8722929134D+00
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Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317
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0.1620000000D+00 0.1000000000D+01
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Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317
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0.4660000000D-01 0.1000000000D+01
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Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317
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0.6000000000D+00 0.1000000000D+01
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Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317
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0.1960000000D+00 0.1000000000D+01
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Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 0.000000000000 -2.291024708397
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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 13 S 1 bf 29 - 29 0.000000000000 0.000000000000 -2.291024708397
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.291024708397
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.291024708397
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.291024708397
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0.1410000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 18 symmetry adapted basis functions of A1 symmetry.
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There are 2 symmetry adapted basis functions of A2 symmetry.
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There are 8 symmetry adapted basis functions of B1 symmetry.
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There are 8 symmetry adapted basis functions of B2 symmetry.
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36 basis functions, 92 primitive gaussians, 38 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 7.0080237444 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 16:00:04 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 36 RedAO= T EigKep= 4.64D-03 NBF= 18 2 8 8
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NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8
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Leave Link 302 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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= -459.645437999353
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
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Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
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(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1095155.
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IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005
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LenX= 33406005 LenY= 33404120
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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= 666 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= -460.081535704177
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DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -460.081535704177 IErMin= 1 ErrMin= 2.70D-02
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ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 4.27D-02
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IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-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= 0.546 Goal= None Shift= 0.000
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GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.57D-03 MaxDP=3.83D-02 OVMax= 2.25D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -460.092273202047 Delta-E= -0.010737497870 Rises=F Damp=F
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DIIS: error= 1.71D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -460.092273202047 IErMin= 2 ErrMin= 1.71D-03
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ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.27D-02
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IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02
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Coeff-Com: -0.352D-01 0.104D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.346D-01 0.103D+01
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Gap= 0.515 Goal= None Shift= 0.000
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RMSDP=5.36D-04 MaxDP=4.29D-03 DE=-1.07D-02 OVMax= 7.12D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -460.092555127723 Delta-E= -0.000281925676 Rises=F Damp=F
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DIIS: error= 7.96D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -460.092555127723 IErMin= 3 ErrMin= 7.96D-04
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ErrMax= 7.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.91D-04
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IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03
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Coeff-Com: -0.296D-02 0.751D-01 0.928D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.293D-02 0.745D-01 0.928D+00
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Gap= 0.512 Goal= None Shift= 0.000
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RMSDP=1.46D-04 MaxDP=2.09D-03 DE=-2.82D-04 OVMax= 2.83D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -460.092586210053 Delta-E= -0.000031082330 Rises=F Damp=F
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DIIS: error= 2.91D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -460.092586210053 IErMin= 4 ErrMin= 2.91D-04
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ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.88D-05
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IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03
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Coeff-Com: 0.254D-02-0.114D+00-0.542D-01 0.117D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.254D-02-0.114D+00-0.540D-01 0.117D+01
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Gap= 0.512 Goal= None Shift= 0.000
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RMSDP=6.38D-05 MaxDP=4.80D-04 DE=-3.11D-05 OVMax= 1.10D-03
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|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -460.092592255551 Delta-E= -0.000006045498 Rises=F Damp=F
|
|
DIIS: error= 6.55D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -460.092592255551 IErMin= 5 ErrMin= 6.55D-05
|
|
ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 2.10D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01
|
|
Coeff: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01
|
|
Gap= 0.512 Goal= None Shift= 0.000
|
|
RMSDP=1.85D-05 MaxDP=1.63D-04 DE=-6.05D-06 OVMax= 3.66D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -460.092592537562 Delta-E= -0.000000282011 Rises=F Damp=F
|
|
DIIS: error= 1.11D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -460.092592537562 IErMin= 6 ErrMin= 1.11D-05
|
|
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.90D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01
|
|
Coeff: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01
|
|
Gap= 0.512 Goal= None Shift= 0.000
|
|
RMSDP=2.88D-06 MaxDP=2.78D-05 DE=-2.82D-07 OVMax= 4.93D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -460.092592545086 Delta-E= -0.000000007524 Rises=F Damp=F
|
|
DIIS: error= 1.41D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -460.092592545086 IErMin= 7 ErrMin= 1.41D-06
|
|
ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 2.74D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01
|
|
Coeff-Com: 0.980D+00
|
|
Coeff: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01
|
|
Coeff: 0.980D+00
|
|
Gap= 0.512 Goal= None Shift= 0.000
|
|
RMSDP=3.98D-07 MaxDP=3.98D-06 DE=-7.52D-09 OVMax= 6.36D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -460.092592545199 Delta-E= -0.000000000113 Rises=F Damp=F
|
|
DIIS: error= 1.29D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -460.092592545199 IErMin= 8 ErrMin= 1.29D-07
|
|
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 6.61D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01
|
|
Coeff-Com: -0.134D+00 0.115D+01
|
|
Coeff: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01
|
|
Coeff: -0.134D+00 0.115D+01
|
|
Gap= 0.512 Goal= None Shift= 0.000
|
|
RMSDP=4.95D-08 MaxDP=6.12D-07 DE=-1.13D-10 OVMax= 5.13D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -460.092592545199 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.15D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -460.092592545199 IErMin= 9 ErrMin= 2.15D-08
|
|
ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 5.74D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02
|
|
Coeff-Com: 0.318D-01-0.374D+00 0.134D+01
|
|
Coeff: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02
|
|
Coeff: 0.318D-01-0.374D+00 0.134D+01
|
|
Gap= 0.512 Goal= None Shift= 0.000
|
|
RMSDP=8.25D-09 MaxDP=9.32D-08 DE=-2.27D-13 OVMax= 1.22D-07
|
|
|
|
SCF Done: E(ROHF) = -460.092592545 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.82D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.600579396534D+02 PE=-1.109753142828D+03 EE= 1.825945868849D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:00:05 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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 3.16D-06
|
|
Largest core mixing into a valence orbital is 2.26D-06
|
|
Largest valence mixing into a core orbital is 3.16D-06
|
|
Largest core mixing into a valence orbital is 2.26D-06
|
|
Range of M.O.s used for correlation: 2 36
|
|
NBasis= 36 NAE= 9 NBE= 9 NFC= 1 NFV= 0
|
|
NROrb= 35 NOA= 8 NOB= 8 NVA= 27 NVB= 27
|
|
Singles contribution to E2= -0.2820596878D-15
|
|
Leave Link 801 at Fri Apr 5 16:00:06 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33352321
|
|
LASXX= 36898 LTotXX= 36898 LenRXX= 36898
|
|
LTotAB= 43352 MaxLAS= 207480 LenRXY= 207480
|
|
NonZer= 220920 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 965274
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 8 LenV= 33352321
|
|
LASXX= 36898 LTotXX= 36898 LenRXX= 207480
|
|
LTotAB= 25904 MaxLAS= 207480 LenRXY= 25904
|
|
NonZer= 220920 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 954280
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 8.
|
|
(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 = 0.8253748857D-02 E2= -0.2112761553D-01
|
|
alpha-beta T2 = 0.4649822842D-01 E2= -0.1242042379D+00
|
|
beta-beta T2 = 0.8253748857D-02 E2= -0.2112761553D-01
|
|
ANorm= 0.1031021690D+01
|
|
E2 = -0.1664594689D+00 EUMP2 = -0.46025905201414D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.46009259255D+03 E(PMP2)= -0.46025905201D+03
|
|
Leave Link 804 at Fri Apr 5 16:00:06 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=1046017.
|
|
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= 666 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= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
MP4(R+Q)= 0.18929646D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.0469077D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1629941859
|
|
E3= -0.15390691D-01 EROMP3= -0.46027444271D+03
|
|
E4(SDQ)= -0.25832722D-03 ROMP4(SDQ)= -0.46027470103D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.16292051 E(Corr)= -460.25551306
|
|
NORM(A)= 0.10295643D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.6621148D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1666425757
|
|
DE(Corr)= -0.17809447 E(CORR)= -460.27068701 Delta=-1.52D-02
|
|
NORM(A)= 0.10309664D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.3458625D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1755093408
|
|
DE(Corr)= -0.17879697 E(CORR)= -460.27138951 Delta=-7.03D-04
|
|
NORM(A)= 0.10349057D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 5.9088477D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1817195580
|
|
DE(Corr)= -0.18061929 E(CORR)= -460.27321183 Delta=-1.82D-03
|
|
NORM(A)= 0.10381340D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 3.3218391D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1816632709
|
|
DE(Corr)= -0.18197405 E(CORR)= -460.27456659 Delta=-1.35D-03
|
|
NORM(A)= 0.10381242D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 3.3666178D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1820424038
|
|
DE(Corr)= -0.18196282 E(CORR)= -460.27455536 Delta= 1.12D-05
|
|
NORM(A)= 0.10383315D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.0165446D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1820410354
|
|
DE(Corr)= -0.18204151 E(CORR)= -460.27463405 Delta=-7.87D-05
|
|
NORM(A)= 0.10383311D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.4349351D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1820411856
|
|
DE(Corr)= -0.18204125 E(CORR)= -460.27463379 Delta= 2.59D-07
|
|
NORM(A)= 0.10383311D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 5.6034939D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1820412109
|
|
DE(Corr)= -0.18204119 E(CORR)= -460.27463374 Delta= 5.69D-08
|
|
NORM(A)= 0.10383311D+01
|
|
CI/CC converged in 9 iterations to DelEn= 5.69D-08 Conv= 1.00D-07 ErrA1= 5.60D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.56D-02
|
|
Time for triples= 13.69 seconds.
|
|
T4(CCSD)= -0.42504640D-02
|
|
T5(CCSD)= 0.66178394D-04
|
|
CCSD(T)= -0.46027881802D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:01:07 2019, MaxMem= 33554432 cpu: 16.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133
|
|
Alpha occ. eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722
|
|
Alpha virt. eigenvalues -- 0.03507 0.12598 0.13819 0.13819 0.18012
|
|
Alpha virt. eigenvalues -- 0.21465 0.31919 0.31919 0.47142 0.47142
|
|
Alpha virt. eigenvalues -- 0.49173 0.57500 0.60796 0.60796 0.89388
|
|
Alpha virt. eigenvalues -- 0.92358 0.92358 1.03226 1.38594 1.38594
|
|
Alpha virt. eigenvalues -- 1.38621 1.38621 1.44958 1.78527 1.85675
|
|
Alpha virt. eigenvalues -- 1.85675 2.42324
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133
|
|
1 1 Cl 1S 1.00144 -0.27900 -0.00149 0.00000 0.00000
|
|
2 2S -0.00489 1.03826 0.00530 0.00000 0.00000
|
|
3 3S 0.00110 0.04077 -0.00111 0.00000 0.00000
|
|
4 4S -0.00157 -0.03048 0.00127 0.00000 0.00000
|
|
5 5S -0.00028 -0.00431 0.00015 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99975
|
|
7 6PY 0.00000 0.00000 0.00000 0.99975 0.00000
|
|
8 6PZ -0.00004 -0.00465 0.99913 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
10 7PY 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
11 7PZ -0.00006 -0.00215 0.00224 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00184
|
|
13 8PY 0.00000 0.00000 0.00000 0.00184 0.00000
|
|
14 8PZ 0.00061 0.01114 0.00026 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
17 9PZ 0.00009 0.00152 -0.00025 0.00000 0.00000
|
|
18 10D 0 0.00004 0.00101 -0.00038 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00017 -0.00318 0.00043 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00007 0.00123 -0.00088 0.00000 0.00000
|
|
29 2S 0.00114 0.02033 -0.00058 0.00000 0.00000
|
|
30 3S 0.00003 0.00041 -0.00008 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
32 4PY 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
33 4PZ -0.00004 -0.00078 -0.00034 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
35 5PY 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
36 5PZ 0.00051 0.00894 -0.00026 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 0.03507
|
|
1 1 Cl 1S 0.07981 0.02317 0.00000 0.00000 -0.01167
|
|
2 2S -0.28559 -0.08626 0.00000 0.00000 0.04046
|
|
3 3S 0.48251 0.14572 0.00000 0.00000 -0.08001
|
|
4 4S 0.48771 0.25269 0.00000 0.00000 -0.23782
|
|
5 5S 0.00917 0.06214 0.00000 0.00000 -1.51357
|
|
6 6PX 0.00000 0.00000 -0.26534 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.26534 0.00000
|
|
8 6PZ 0.03134 -0.21909 0.00000 0.00000 -0.03638
|
|
9 7PX 0.00000 0.00000 0.64775 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.64775 0.00000
|
|
11 7PZ -0.05943 0.50993 0.00000 0.00000 0.08088
|
|
12 8PX 0.00000 0.00000 0.46810 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.46810 0.00000
|
|
14 8PZ -0.01118 0.26539 0.00000 0.00000 0.34675
|
|
15 9PX 0.00000 0.00000 0.03365 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.03365 0.00000
|
|
17 9PZ -0.00003 -0.00558 0.00000 0.00000 0.53448
|
|
18 10D 0 0.01684 -0.05303 0.00000 0.00000 0.01309
|
|
19 10D+1 0.00000 0.00000 -0.01209 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.01209 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.01008 -0.00556 0.00000 0.00000 -0.07133
|
|
24 11D+1 0.00000 0.00000 -0.00820 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00820 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.18571 -0.36629 0.00000 0.00000 0.04243
|
|
29 2S 0.00752 -0.13627 0.00000 0.00000 0.73133
|
|
30 3S 0.00432 -0.01506 0.00000 0.00000 1.91441
|
|
31 4PX 0.00000 0.00000 0.02092 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.02092 0.00000
|
|
33 4PZ 0.02971 -0.03397 0.00000 0.00000 -0.01188
|
|
34 5PX 0.00000 0.00000 0.01463 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.01463 0.00000
|
|
36 5PZ -0.00450 -0.00710 0.00000 0.00000 0.22892
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.12598 0.13819 0.13819 0.18012 0.21465
|
|
1 1 Cl 1S -0.00714 0.00000 0.00000 -0.02161 -0.01572
|
|
2 2S 0.05475 0.00000 0.00000 0.06456 0.04225
|
|
3 3S -0.00556 0.00000 0.00000 -0.16451 -0.12595
|
|
4 4S -0.45785 0.00000 0.00000 0.04128 0.05461
|
|
5 5S -0.65265 0.00000 0.00000 2.20126 4.70005
|
|
6 6PX 0.00000 0.06835 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.06835 0.00000 0.00000
|
|
8 6PZ 0.03181 0.00000 0.00000 -0.12446 0.04744
|
|
9 7PX 0.00000 -0.14576 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.14576 0.00000 0.00000
|
|
11 7PZ -0.06935 0.00000 0.00000 0.32413 -0.06030
|
|
12 8PX 0.00000 -0.46264 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.46264 0.00000 0.00000
|
|
14 8PZ -0.02504 0.00000 0.00000 -0.08276 -1.42737
|
|
15 9PX 0.00000 1.24614 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 1.24614 0.00000 0.00000
|
|
17 9PZ 1.54805 0.00000 0.00000 -0.60583 -1.23893
|
|
18 10D 0 0.04954 0.00000 0.00000 0.05059 -0.09982
|
|
19 10D+1 0.00000 0.01349 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01349 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.08558 0.00000 0.00000 0.23504 0.23631
|
|
24 11D+1 0.00000 -0.03919 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.03919 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.08177 0.00000 0.00000 0.22069 -0.18518
|
|
29 2S 1.06628 0.00000 0.00000 -0.53797 -3.40525
|
|
30 3S 0.41773 0.00000 0.00000 -1.57078 -1.72200
|
|
31 4PX 0.00000 0.00731 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00731 0.00000 0.00000
|
|
33 4PZ 0.01615 0.00000 0.00000 -0.01280 -0.02389
|
|
34 5PX 0.00000 -0.09531 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 -0.09531 0.00000 0.00000
|
|
36 5PZ 0.13808 0.00000 0.00000 -0.93088 -0.84188
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.31919 0.31919 0.47142 0.47142 0.49173
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01068
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06383
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.03868
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.11921
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.68106
|
|
6 6PX 0.00000 0.02970 0.00000 0.00000 0.00000
|
|
7 6PY 0.02970 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01948
|
|
9 7PX 0.00000 -0.05755 0.00000 0.00000 0.00000
|
|
10 7PY -0.05755 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.03296
|
|
12 8PX 0.00000 -0.52189 0.00000 0.00000 0.00000
|
|
13 8PY -0.52189 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.50179
|
|
15 9PX 0.00000 -0.32361 0.00000 0.00000 0.00000
|
|
16 9PY -0.32361 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.82455
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.15567
|
|
19 10D+1 0.00000 -0.13257 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.13257 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.12419 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.12419 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.73118
|
|
24 11D+1 0.00000 -0.03591 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.03591 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.92125 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.92125 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38526
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 -0.60168
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.04613
|
|
31 4PX 0.00000 -0.00600 0.00000 0.00000 0.00000
|
|
32 4PY -0.00600 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04620
|
|
34 5PX 0.00000 1.24798 0.00000 0.00000 0.00000
|
|
35 5PY 1.24798 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 1.27807
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.57500 0.60796 0.60796 0.89388 0.92358
|
|
1 1 Cl 1S -0.00955 0.00000 0.00000 0.00192 0.00000
|
|
2 2S 0.25906 0.00000 0.00000 0.06901 0.00000
|
|
3 3S 0.25072 0.00000 0.00000 0.11374 0.00000
|
|
4 4S -4.70736 0.00000 0.00000 -1.51254 0.00000
|
|
5 5S -5.40975 0.00000 0.00000 -1.45231 0.00000
|
|
6 6PX 0.00000 0.00000 0.04552 0.00000 0.30306
|
|
7 6PY 0.00000 0.04552 0.00000 0.00000 0.00000
|
|
8 6PZ -0.07237 0.00000 0.00000 0.26248 0.00000
|
|
9 7PX 0.00000 0.00000 -0.14073 0.00000 -1.28495
|
|
10 7PY 0.00000 -0.14073 0.00000 0.00000 0.00000
|
|
11 7PZ 0.15571 0.00000 0.00000 -1.04848 0.00000
|
|
12 8PX 0.00000 0.00000 -0.42434 0.00000 1.79446
|
|
13 8PY 0.00000 -0.42434 0.00000 0.00000 0.00000
|
|
14 8PZ 3.62439 0.00000 0.00000 2.23398 0.00000
|
|
15 9PX 0.00000 0.00000 -0.45591 0.00000 -0.47910
|
|
16 9PY 0.00000 -0.45591 0.00000 0.00000 0.00000
|
|
17 9PZ 1.42570 0.00000 0.00000 0.04968 0.00000
|
|
18 10D 0 -0.04130 0.00000 0.00000 -0.18524 0.00000
|
|
19 10D+1 0.00000 0.00000 0.12199 0.00000 -0.06095
|
|
20 10D-1 0.00000 0.12199 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.96145 0.00000 0.00000 0.23340 0.00000
|
|
24 11D+1 0.00000 0.00000 1.29319 0.00000 -0.27201
|
|
25 11D-1 0.00000 1.29319 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.08232 0.00000 0.00000 -0.74877 0.00000
|
|
29 2S 8.99729 0.00000 0.00000 3.40568 0.00000
|
|
30 3S 1.39750 0.00000 0.00000 0.05845 0.00000
|
|
31 4PX 0.00000 0.00000 -0.03288 0.00000 -0.02574
|
|
32 4PY 0.00000 -0.03288 0.00000 0.00000 0.00000
|
|
33 4PZ 0.02282 0.00000 0.00000 0.24158 0.00000
|
|
34 5PX 0.00000 0.00000 1.44332 0.00000 -0.48325
|
|
35 5PY 0.00000 1.44332 0.00000 0.00000 0.00000
|
|
36 5PZ 4.03477 0.00000 0.00000 1.04164 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.92358 1.03226 1.38594 1.38594 1.38621
|
|
1 1 Cl 1S 0.00000 0.07036 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.11723 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.05713 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.05243 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.16121 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.30306 0.00000 0.00000 0.00000 -0.00729
|
|
8 6PZ 0.00000 -0.11458 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -1.28495 0.00000 0.00000 0.00000 0.06956
|
|
11 7PZ 0.00000 0.60990 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 1.79446 0.00000 0.00000 0.00000 -0.39452
|
|
14 8PZ 0.00000 -1.91467 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.47910 0.00000 0.00000 0.00000 -0.05507
|
|
17 9PZ 0.00000 -0.15018 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.07075 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.06095 0.00000 0.00000 0.00000 -1.13141
|
|
21 10D+2 0.00000 0.00000 0.00000 1.23658 0.00000
|
|
22 10D-2 0.00000 0.00000 1.23658 0.00000 0.00000
|
|
23 11D 0 0.00000 1.08205 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.27201 0.00000 0.00000 0.00000 1.20722
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.83418 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.83418 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -1.09291 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 -1.32105 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 -0.62911 0.00000 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.02574 0.00000 0.00000 0.00000 0.42208
|
|
33 4PZ 0.00000 0.02562 0.00000 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.48325 0.00000 0.00000 0.00000 0.41755
|
|
36 5PZ 0.00000 -0.27807 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.38621 1.44958 1.78527 1.85675 1.85675
|
|
1 1 Cl 1S 0.00000 0.00889 -0.14331 0.00000 0.00000
|
|
2 2S 0.00000 0.10739 -0.81324 0.00000 0.00000
|
|
3 3S 0.00000 0.25862 -2.98404 0.00000 0.00000
|
|
4 4S 0.00000 -1.32005 8.69041 0.00000 0.00000
|
|
5 5S 0.00000 -1.79898 3.08192 0.00000 0.00000
|
|
6 6PX -0.00729 0.00000 0.00000 0.03286 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.03286
|
|
8 6PZ 0.00000 -0.00159 -0.08019 0.00000 0.00000
|
|
9 7PX 0.06956 0.00000 0.00000 -0.11170 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.11170
|
|
11 7PZ 0.00000 -0.02711 0.56901 0.00000 0.00000
|
|
12 8PX -0.39452 0.00000 0.00000 0.13094 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.13094
|
|
14 8PZ 0.00000 1.27088 -5.17581 0.00000 0.00000
|
|
15 9PX -0.05507 0.00000 0.00000 0.19908 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.19908
|
|
17 9PZ 0.00000 0.68871 -0.62752 0.00000 0.00000
|
|
18 10D 0 0.00000 1.13979 0.05540 0.00000 0.00000
|
|
19 10D+1 -1.13141 0.00000 0.00000 0.63891 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.63891
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -1.28613 1.55275 0.00000 0.00000
|
|
24 11D+1 1.20722 0.00000 0.00000 -0.34420 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.34420
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.13715 -1.29973 0.00000 0.00000
|
|
29 2S 0.00000 3.11048 -8.33970 0.00000 0.00000
|
|
30 3S 0.00000 0.33779 -0.54334 0.00000 0.00000
|
|
31 4PX 0.42208 0.00000 0.00000 1.10329 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 1.10329
|
|
33 4PZ 0.00000 0.31794 -0.15782 0.00000 0.00000
|
|
34 5PX 0.41755 0.00000 0.00000 -0.71047 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.71047
|
|
36 5PZ 0.00000 0.56412 -3.57592 0.00000 0.00000
|
|
36
|
|
V
|
|
Eigenvalues -- 2.42324
|
|
1 1 Cl 1S -0.01527
|
|
2 2S 0.13725
|
|
3 3S -0.03800
|
|
4 4S -1.02252
|
|
5 5S 0.21755
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000
|
|
8 6PZ -0.18424
|
|
9 7PX 0.00000
|
|
10 7PY 0.00000
|
|
11 7PZ 0.87962
|
|
12 8PX 0.00000
|
|
13 8PY 0.00000
|
|
14 8PZ 0.39984
|
|
15 9PX 0.00000
|
|
16 9PY 0.00000
|
|
17 9PZ -0.02654
|
|
18 10D 0 -0.95600
|
|
19 10D+1 0.00000
|
|
20 10D-1 0.00000
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000
|
|
23 11D 0 0.05184
|
|
24 11D+1 0.00000
|
|
25 11D-1 0.00000
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000
|
|
28 2 H 1S 0.84291
|
|
29 2S 0.50124
|
|
30 3S -0.20339
|
|
31 4PX 0.00000
|
|
32 4PY 0.00000
|
|
33 4PZ 1.52824
|
|
34 5PX 0.00000
|
|
35 5PY 0.00000
|
|
36 5PZ -0.12463
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08764
|
|
2 2S -0.31937 1.16704
|
|
3 3S 0.03161 -0.10805 0.25572
|
|
4 4S 0.05171 -0.19272 0.27090 0.30265
|
|
5 5S 0.00310 -0.01245 0.01330 0.02030 0.00396
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00280 0.01041 -0.01810 -0.03867 -0.01316
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00761 -0.02923 0.04554 0.09994 0.03115
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00276 -0.00813 0.03373 0.06127 0.01634
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00047 0.00207 -0.00076 -0.00147 -0.00035
|
|
18 10D 0 -0.00013 0.00081 0.00044 -0.00522 -0.00315
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00021 0.00006 -0.00580 -0.00622 -0.00042
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00606 -0.02017 0.03628 -0.00203 -0.02106
|
|
29 2S -0.00709 0.03071 -0.01540 -0.03139 -0.00849
|
|
30 3S -0.00008 0.00049 -0.00009 -0.00171 -0.00090
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00177 -0.00637 0.00935 0.00593 -0.00184
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ -0.00251 0.01118 -0.00284 -0.00426 -0.00052
|
|
6 7 8 9 10
|
|
6 6PX 1.06990
|
|
7 6PY 0.00000 1.06990
|
|
8 6PZ 0.00000 0.00000 1.04726
|
|
9 7PX -0.17157 0.00000 0.00000 0.41958
|
|
10 7PY 0.00000 -0.17157 0.00000 0.00000 0.41958
|
|
11 7PZ 0.00000 0.00000 -0.11134 0.00000 0.00000
|
|
12 8PX -0.12236 0.00000 0.00000 0.30321 0.00000
|
|
13 8PY 0.00000 -0.12236 0.00000 0.00000 0.30321
|
|
14 8PZ 0.00000 0.00000 -0.05829 0.00000 0.00000
|
|
15 9PX -0.00940 0.00000 0.00000 0.02180 0.00000
|
|
16 9PY 0.00000 -0.00940 0.00000 0.00000 0.02180
|
|
17 9PZ 0.00000 0.00000 0.00097 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01176 0.00000 0.00000
|
|
19 10D+1 0.00294 0.00000 0.00000 -0.00783 0.00000
|
|
20 10D-1 0.00000 0.00294 0.00000 0.00000 -0.00783
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
24 11D+1 0.00224 0.00000 0.00000 -0.00531 0.00000
|
|
25 11D-1 0.00000 0.00224 0.00000 0.00000 -0.00531
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.08518 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.02941 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
31 4PX -0.00543 0.00000 0.00000 0.01355 0.00000
|
|
32 4PY 0.00000 -0.00543 0.00000 0.00000 0.01355
|
|
33 4PZ 0.00000 0.00000 0.00804 0.00000 0.00000
|
|
34 5PX -0.00411 0.00000 0.00000 0.00947 0.00000
|
|
35 5PY 0.00000 -0.00411 0.00000 0.00000 0.00947
|
|
36 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.26357
|
|
12 8PX 0.00000 0.21912
|
|
13 8PY 0.00000 0.00000 0.21912
|
|
14 8PZ 0.13597 0.00000 0.00000 0.07068
|
|
15 9PX 0.00000 0.01575 0.00000 0.00000 0.00113
|
|
16 9PY 0.00000 0.00000 0.01575 0.00000 0.00000
|
|
17 9PZ -0.00285 0.00000 0.00000 -0.00146 0.00000
|
|
18 10D 0 -0.02804 0.00000 0.00000 -0.01425 0.00000
|
|
19 10D+1 0.00000 -0.00566 0.00000 0.00000 -0.00041
|
|
20 10D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00223 0.00000 0.00000 -0.00140 0.00000
|
|
24 11D+1 0.00000 -0.00384 0.00000 0.00000 -0.00028
|
|
25 11D-1 0.00000 0.00000 -0.00384 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.19782 0.00000 0.00000 -0.09927 0.00000
|
|
29 2S -0.06998 0.00000 0.00000 -0.03602 0.00000
|
|
30 3S -0.00794 0.00000 0.00000 -0.00404 0.00000
|
|
31 4PX 0.00000 0.00979 0.00000 0.00000 0.00070
|
|
32 4PY 0.00000 0.00000 0.00979 0.00000 0.00000
|
|
33 4PZ -0.01909 0.00000 0.00000 -0.00936 0.00000
|
|
34 5PX 0.00000 0.00685 0.00000 0.00000 0.00049
|
|
35 5PY 0.00000 0.00000 0.00685 0.00000 0.00000
|
|
36 5PZ -0.00337 0.00000 0.00000 -0.00173 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00113
|
|
17 9PZ 0.00000 0.00003
|
|
18 10D 0 0.00000 0.00030 0.00310
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00015
|
|
20 10D-1 -0.00041 0.00000 0.00000 0.00000 0.00015
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00003 0.00012 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
25 11D-1 -0.00028 0.00000 0.00000 0.00000 0.00010
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00204 0.02255 0.00000 0.00000
|
|
29 2S 0.00000 0.00079 0.00737 0.00000 0.00000
|
|
30 3S 0.00000 0.00008 0.00087 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00025 0.00000
|
|
32 4PY 0.00070 0.00000 0.00000 0.00000 -0.00025
|
|
33 4PZ 0.00000 0.00019 0.00230 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
35 5PY 0.00049 0.00000 0.00000 0.00000 -0.00018
|
|
36 5PZ 0.00000 0.00005 0.00031 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00014
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
33 4PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
36 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.16866
|
|
29 2S 0.00000 0.00000 0.05134 0.01904
|
|
30 3S 0.00000 0.00000 0.00632 0.00209 0.00025
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00000 0.00000 0.01796 0.00484 0.00064
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00178 0.00112 0.00009
|
|
31 32 33 34 35
|
|
31 4PX 0.00044
|
|
32 4PY 0.00000 0.00044
|
|
33 4PZ 0.00000 0.00000 0.00204
|
|
34 5PX 0.00031 0.00000 0.00000 0.00021
|
|
35 5PY 0.00000 0.00031 0.00000 0.00000 0.00021
|
|
36 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
36
|
|
36 5PZ 0.00015
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08764
|
|
2 2S -0.31937 1.16704
|
|
3 3S 0.03161 -0.10805 0.25572
|
|
4 4S 0.05171 -0.19272 0.27090 0.30265
|
|
5 5S 0.00310 -0.01245 0.01330 0.02030 0.00396
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00280 0.01041 -0.01810 -0.03867 -0.01316
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00761 -0.02923 0.04554 0.09994 0.03115
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00276 -0.00813 0.03373 0.06127 0.01634
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00047 0.00207 -0.00076 -0.00147 -0.00035
|
|
18 10D 0 -0.00013 0.00081 0.00044 -0.00522 -0.00315
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00021 0.00006 -0.00580 -0.00622 -0.00042
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00606 -0.02017 0.03628 -0.00203 -0.02106
|
|
29 2S -0.00709 0.03071 -0.01540 -0.03139 -0.00849
|
|
30 3S -0.00008 0.00049 -0.00009 -0.00171 -0.00090
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00177 -0.00637 0.00935 0.00593 -0.00184
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ -0.00251 0.01118 -0.00284 -0.00426 -0.00052
|
|
6 7 8 9 10
|
|
6 6PX 1.06990
|
|
7 6PY 0.00000 1.06990
|
|
8 6PZ 0.00000 0.00000 1.04726
|
|
9 7PX -0.17157 0.00000 0.00000 0.41958
|
|
10 7PY 0.00000 -0.17157 0.00000 0.00000 0.41958
|
|
11 7PZ 0.00000 0.00000 -0.11134 0.00000 0.00000
|
|
12 8PX -0.12236 0.00000 0.00000 0.30321 0.00000
|
|
13 8PY 0.00000 -0.12236 0.00000 0.00000 0.30321
|
|
14 8PZ 0.00000 0.00000 -0.05829 0.00000 0.00000
|
|
15 9PX -0.00940 0.00000 0.00000 0.02180 0.00000
|
|
16 9PY 0.00000 -0.00940 0.00000 0.00000 0.02180
|
|
17 9PZ 0.00000 0.00000 0.00097 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01176 0.00000 0.00000
|
|
19 10D+1 0.00294 0.00000 0.00000 -0.00783 0.00000
|
|
20 10D-1 0.00000 0.00294 0.00000 0.00000 -0.00783
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
24 11D+1 0.00224 0.00000 0.00000 -0.00531 0.00000
|
|
25 11D-1 0.00000 0.00224 0.00000 0.00000 -0.00531
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.08518 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.02941 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
31 4PX -0.00543 0.00000 0.00000 0.01355 0.00000
|
|
32 4PY 0.00000 -0.00543 0.00000 0.00000 0.01355
|
|
33 4PZ 0.00000 0.00000 0.00804 0.00000 0.00000
|
|
34 5PX -0.00411 0.00000 0.00000 0.00947 0.00000
|
|
35 5PY 0.00000 -0.00411 0.00000 0.00000 0.00947
|
|
36 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.26357
|
|
12 8PX 0.00000 0.21912
|
|
13 8PY 0.00000 0.00000 0.21912
|
|
14 8PZ 0.13597 0.00000 0.00000 0.07068
|
|
15 9PX 0.00000 0.01575 0.00000 0.00000 0.00113
|
|
16 9PY 0.00000 0.00000 0.01575 0.00000 0.00000
|
|
17 9PZ -0.00285 0.00000 0.00000 -0.00146 0.00000
|
|
18 10D 0 -0.02804 0.00000 0.00000 -0.01425 0.00000
|
|
19 10D+1 0.00000 -0.00566 0.00000 0.00000 -0.00041
|
|
20 10D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00223 0.00000 0.00000 -0.00140 0.00000
|
|
24 11D+1 0.00000 -0.00384 0.00000 0.00000 -0.00028
|
|
25 11D-1 0.00000 0.00000 -0.00384 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.19782 0.00000 0.00000 -0.09927 0.00000
|
|
29 2S -0.06998 0.00000 0.00000 -0.03602 0.00000
|
|
30 3S -0.00794 0.00000 0.00000 -0.00404 0.00000
|
|
31 4PX 0.00000 0.00979 0.00000 0.00000 0.00070
|
|
32 4PY 0.00000 0.00000 0.00979 0.00000 0.00000
|
|
33 4PZ -0.01909 0.00000 0.00000 -0.00936 0.00000
|
|
34 5PX 0.00000 0.00685 0.00000 0.00000 0.00049
|
|
35 5PY 0.00000 0.00000 0.00685 0.00000 0.00000
|
|
36 5PZ -0.00337 0.00000 0.00000 -0.00173 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00113
|
|
17 9PZ 0.00000 0.00003
|
|
18 10D 0 0.00000 0.00030 0.00310
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00015
|
|
20 10D-1 -0.00041 0.00000 0.00000 0.00000 0.00015
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00003 0.00012 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
25 11D-1 -0.00028 0.00000 0.00000 0.00000 0.00010
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00204 0.02255 0.00000 0.00000
|
|
29 2S 0.00000 0.00079 0.00737 0.00000 0.00000
|
|
30 3S 0.00000 0.00008 0.00087 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00025 0.00000
|
|
32 4PY 0.00070 0.00000 0.00000 0.00000 -0.00025
|
|
33 4PZ 0.00000 0.00019 0.00230 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
35 5PY 0.00049 0.00000 0.00000 0.00000 -0.00018
|
|
36 5PZ 0.00000 0.00005 0.00031 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00014
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
33 4PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
36 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.16866
|
|
29 2S 0.00000 0.00000 0.05134 0.01904
|
|
30 3S 0.00000 0.00000 0.00632 0.00209 0.00025
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00000 0.00000 0.01796 0.00484 0.00064
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00178 0.00112 0.00009
|
|
31 32 33 34 35
|
|
31 4PX 0.00044
|
|
32 4PY 0.00000 0.00044
|
|
33 4PZ 0.00000 0.00000 0.00204
|
|
34 5PX 0.00031 0.00000 0.00000 0.00021
|
|
35 5PY 0.00000 0.00031 0.00000 0.00000 0.00021
|
|
36 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
36
|
|
36 5PZ 0.00015
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17527
|
|
2 2S -0.17645 2.33408
|
|
3 3S -0.00332 -0.03576 0.51144
|
|
4 4S 0.00479 -0.11855 0.45706 0.60529
|
|
5 5S 0.00012 -0.00342 0.01329 0.03198 0.00793
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00006 -0.00172 0.01682 -0.00147 -0.01458
|
|
29 2S -0.00023 0.00692 -0.01246 -0.03883 -0.01223
|
|
30 3S 0.00000 0.00007 -0.00005 -0.00165 -0.00145
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00003 -0.00088 0.00570 0.00309 -0.00033
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ -0.00015 0.00437 -0.00318 -0.00546 -0.00039
|
|
6 7 8 9 10
|
|
6 6PX 2.13979
|
|
7 6PY 0.00000 2.13979
|
|
8 6PZ 0.00000 0.00000 2.09451
|
|
9 7PX -0.11673 0.00000 0.00000 0.83916
|
|
10 7PY 0.00000 -0.11673 0.00000 0.00000 0.83916
|
|
11 7PZ 0.00000 0.00000 -0.07575 0.00000 0.00000
|
|
12 8PX -0.02191 0.00000 0.00000 0.37561 0.00000
|
|
13 8PY 0.00000 -0.02191 0.00000 0.00000 0.37561
|
|
14 8PZ 0.00000 0.00000 -0.01044 0.00000 0.00000
|
|
15 9PX -0.00039 0.00000 0.00000 0.00880 0.00000
|
|
16 9PY 0.00000 -0.00039 0.00000 0.00000 0.00880
|
|
17 9PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 -0.00603 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00163 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
31 4PX -0.00014 0.00000 0.00000 0.00397 0.00000
|
|
32 4PY 0.00000 -0.00014 0.00000 0.00000 0.00397
|
|
33 4PZ 0.00000 0.00000 -0.00116 0.00000 0.00000
|
|
34 5PX -0.00029 0.00000 0.00000 0.00547 0.00000
|
|
35 5PY 0.00000 -0.00029 0.00000 0.00000 0.00547
|
|
36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.52714
|
|
12 8PX 0.00000 0.43825
|
|
13 8PY 0.00000 0.00000 0.43825
|
|
14 8PZ 0.16843 0.00000 0.00000 0.14136
|
|
15 9PX 0.00000 0.01995 0.00000 0.00000 0.00227
|
|
16 9PY 0.00000 0.00000 0.01995 0.00000 0.00000
|
|
17 9PZ -0.00115 0.00000 0.00000 -0.00185 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.13060 0.00000 0.00000 0.10969 0.00000
|
|
29 2S 0.03295 0.00000 0.00000 0.03953 0.00000
|
|
30 3S 0.00070 0.00000 0.00000 0.00130 0.00000
|
|
31 4PX 0.00000 0.00470 0.00000 0.00000 0.00017
|
|
32 4PY 0.00000 0.00000 0.00470 0.00000 0.00000
|
|
33 4PZ 0.01532 0.00000 0.00000 0.00251 0.00000
|
|
34 5PX 0.00000 0.00873 0.00000 0.00000 0.00056
|
|
35 5PY 0.00000 0.00000 0.00873 0.00000 0.00000
|
|
36 5PZ 0.00063 0.00000 0.00000 -0.00025 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00227
|
|
17 9PZ 0.00000 0.00007
|
|
18 10D 0 0.00000 0.00000 0.00619
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00029
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.00123 0.01461 0.00000 0.00000
|
|
29 2S 0.00000 -0.00083 0.00123 0.00000 0.00000
|
|
30 3S 0.00000 -0.00006 0.00001 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
32 4PY 0.00017 0.00000 0.00000 0.00000 0.00015
|
|
33 4PZ 0.00000 0.00002 0.00146 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
35 5PY 0.00056 0.00000 0.00000 0.00000 0.00007
|
|
36 5PZ 0.00000 0.00004 -0.00005 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00029
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00013
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
33 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.33731
|
|
29 2S 0.00000 0.00000 0.07032 0.03808
|
|
30 3S 0.00000 0.00000 0.00384 0.00296 0.00049
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4PX 0.00088
|
|
32 4PY 0.00000 0.00088
|
|
33 4PZ 0.00000 0.00000 0.00407
|
|
34 5PX 0.00029 0.00000 0.00000 0.00043
|
|
35 5PY 0.00000 0.00029 0.00000 0.00000 0.00043
|
|
36 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
36
|
|
36 5PZ 0.00030
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000
|
|
2 2S 2.00865 1.00433 1.00433 0.00000
|
|
3 3S 0.94953 0.47476 0.47476 0.00000
|
|
4 4S 0.93625 0.46813 0.46813 0.00000
|
|
5 5S 0.02092 0.01046 0.01046 0.00000
|
|
6 6PX 2.00033 1.00016 1.00016 0.00000
|
|
7 6PY 2.00033 1.00016 1.00016 0.00000
|
|
8 6PZ 1.99947 0.99973 0.99973 0.00000
|
|
9 7PX 1.11628 0.55814 0.55814 0.00000
|
|
10 7PY 1.11628 0.55814 0.55814 0.00000
|
|
11 7PZ 0.79887 0.39944 0.39944 0.00000
|
|
12 8PX 0.82533 0.41267 0.41267 0.00000
|
|
13 8PY 0.82533 0.41267 0.41267 0.00000
|
|
14 8PZ 0.45029 0.22514 0.22514 0.00000
|
|
15 9PX 0.03135 0.01568 0.01568 0.00000
|
|
16 9PY 0.03135 0.01568 0.01568 0.00000
|
|
17 9PZ -0.00496 -0.00248 -0.00248 0.00000
|
|
18 10D 0 0.02359 0.01180 0.01180 0.00000
|
|
19 10D+1 0.00063 0.00031 0.00031 0.00000
|
|
20 10D-1 0.00063 0.00031 0.00031 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00086 0.00043 0.00043 0.00000
|
|
24 11D+1 0.00052 0.00026 0.00026 0.00000
|
|
25 11D-1 0.00052 0.00026 0.00026 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.65838 0.32919 0.32919 0.00000
|
|
29 2S 0.12607 0.06303 0.06303 0.00000
|
|
30 3S 0.00612 0.00306 0.00306 0.00000
|
|
31 4PX 0.01016 0.00508 0.00508 0.00000
|
|
32 4PY 0.01016 0.00508 0.00508 0.00000
|
|
33 4PZ 0.02995 0.01497 0.01497 0.00000
|
|
34 5PX 0.01539 0.00769 0.00769 0.00000
|
|
35 5PY 0.01539 0.00769 0.00769 0.00000
|
|
36 5PZ -0.00412 -0.00206 -0.00206 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.803417 0.329076
|
|
2 H 0.329076 0.538432
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl -0.132492 0.000000
|
|
2 H 0.132492 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 34.2973
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.2510 Tot= 1.2510
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.1615 YY= -14.1615 ZZ= -10.3330
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.2761 YY= -1.2761 ZZ= 2.5523
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7296 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.1374 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1374 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.6253 YYYY= -16.6253 ZZZZ= -13.7165 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.5418 XXZZ= -5.8457 YYZZ= -5.8457
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.008023744446D+00 E-N=-1.109753142945D+03 KE= 4.600579396534D+02
|
|
Symmetry A1 KE= 3.685796696390D+02
|
|
Symmetry A2 KE=-8.427023875303D-53
|
|
Symmetry B1 KE= 4.573913500723D+01
|
|
Symmetry B2 KE= 4.573913500723D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.851269 137.134839
|
|
2 O -10.576929 21.774410
|
|
3 O -8.044843 20.627678
|
|
4 O -8.041329 20.650561
|
|
5 O -8.041329 20.650561
|
|
6 O -1.118112 2.812936
|
|
7 O -0.624764 1.939972
|
|
8 O -0.477219 2.219006
|
|
9 O -0.477219 2.219006
|
|
10 V 0.035068 0.157997
|
|
11 V 0.125984 0.217881
|
|
12 V 0.138189 0.286768
|
|
13 V 0.138189 0.286768
|
|
14 V 0.180119 1.040977
|
|
15 V 0.214651 0.475767
|
|
16 V 0.319193 0.513570
|
|
17 V 0.319193 0.513570
|
|
18 V 0.471422 0.755116
|
|
19 V 0.471422 0.755116
|
|
20 V 0.491733 0.908826
|
|
21 V 0.575000 1.024751
|
|
22 V 0.607955 0.929317
|
|
23 V 0.607955 0.929317
|
|
24 V 0.893876 2.997543
|
|
25 V 0.923584 3.355878
|
|
26 V 0.923584 3.355878
|
|
27 V 1.032261 2.656889
|
|
28 V 1.385943 2.421696
|
|
29 V 1.385943 2.421696
|
|
30 V 1.386211 2.258111
|
|
31 V 1.386211 2.258111
|
|
32 V 1.449580 2.461025
|
|
33 V 1.785267 4.076127
|
|
34 V 1.856754 2.462128
|
|
35 V 1.856754 2.462128
|
|
36 V 2.423239 4.084738
|
|
Total kinetic energy from orbitals= 4.600579396534D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
2 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
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Cl(35) 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:01:07 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1H1\LOOS\05-Apr-2
|
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
|
nt\\G2\\0,1\Cl\H,1,1.28367324\\Version=ES64L-G09RevD.01\State=1-SG\HF=
|
|
-460.0925925\MP2=-460.259052\MP3=-460.2744427\PUHF=-460.0925925\PMP2-0
|
|
=-460.259052\MP4SDQ=-460.274701\CCSD=-460.2746337\CCSD(T)=-460.278818\
|
|
RMSD=8.248e-09\PG=C*V [C*(H1Cl1)]\\@
|
|
|
|
|
|
HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE.
|
|
|
|
-- WHATLEY
|
|
Job cpu time: 0 days 0 hours 0 minutes 18.8 seconds.
|
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:01:08 2019.
|