1055 lines
58 KiB
Plaintext
1055 lines
58 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/41496/Gau-39920.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39921.
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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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25-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) 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=16,11=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 Mon Mar 25 23:59:29 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 Mon Mar 25 23:59:29 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 Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-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 55 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.134766159317
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0.1620000000D+00 0.1000000000D+01
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Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.134766159317
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0.6000000000D+00 0.1000000000D+01
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Atom H2 Shell 9 S 3 bf 19 - 19 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 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.291024708397
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.291024708397
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0.7270000000D+00 0.1000000000D+01
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There are 13 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 12 symmetry adapted basis functions of A1 symmetry.
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There are 1 symmetry adapted basis functions of A2 symmetry.
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There are 5 symmetry adapted basis functions of B1 symmetry.
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There are 5 symmetry adapted basis functions of B2 symmetry.
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23 basis functions, 78 primitive gaussians, 24 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 Mon Mar 25 23:59:29 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= 23 RedAO= T EigKep= 1.01D-01 NBF= 12 1 5 5
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NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5
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Leave Link 302 at Mon Mar 25 23:59:29 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 Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -459.639854014877
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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) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
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(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 Mon Mar 25 23:59:29 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=902790.
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IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451
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LenX= 33510451 LenY= 33509434
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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= 276 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= -460.078333243988
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DIIS: error= 4.58D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -460.078333243988 IErMin= 1 ErrMin= 4.58D-02
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ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 3.93D-02
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IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-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= 0.610 Goal= None Shift= 0.000
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GapD= 0.610 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=3.53D-03 MaxDP=3.29D-02 OVMax= 2.44D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -460.089140326478 Delta-E= -0.010807082490 Rises=F Damp=F
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DIIS: error= 2.52D-03 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -460.089140326478 IErMin= 2 ErrMin= 2.52D-03
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ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.93D-02
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IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02
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Coeff-Com: -0.323D-01 0.103D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.314D-01 0.103D+01
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Gap= 0.621 Goal= None Shift= 0.000
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RMSDP=8.73D-04 MaxDP=7.49D-03 DE=-1.08D-02 OVMax= 4.66D-03
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Cycle 3 Pass 1 IDiag 1:
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E= -460.089394965952 Delta-E= -0.000254639474 Rises=F Damp=F
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DIIS: error= 7.60D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -460.089394965952 IErMin= 3 ErrMin= 7.60D-04
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ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.65D-04
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IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03
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Coeff-Com: -0.487D-02 0.156D+00 0.849D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.483D-02 0.155D+00 0.850D+00
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Gap= 0.617 Goal= None Shift= 0.000
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RMSDP=2.11D-04 MaxDP=1.96D-03 DE=-2.55D-04 OVMax= 2.18D-03
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Cycle 4 Pass 1 IDiag 1:
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E= -460.089420372044 Delta-E= -0.000025406092 Rises=F Damp=F
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DIIS: error= 2.21D-04 at cycle 4 NSaved= 4.
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NSaved= 4 IEnMin= 4 EnMin= -460.089420372044 IErMin= 4 ErrMin= 2.21D-04
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ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.06D-05
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IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
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Coeff-Com: 0.224D-02-0.961D-01-0.175D+00 0.127D+01
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Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.223D-02-0.958D-01-0.175D+00 0.127D+01
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Gap= 0.618 Goal= None Shift= 0.000
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RMSDP=6.85D-05 MaxDP=4.50D-04 DE=-2.54D-05 OVMax= 7.44D-04
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Cycle 5 Pass 1 IDiag 1:
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E= -460.089423360582 Delta-E= -0.000002988538 Rises=F Damp=F
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DIIS: error= 3.28D-05 at cycle 5 NSaved= 5.
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NSaved= 5 IEnMin= 5 EnMin= -460.089423360582 IErMin= 5 ErrMin= 3.28D-05
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ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.41D-06
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IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
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Coeff-Com: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01
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Coeff: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01
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Gap= 0.618 Goal= None Shift= 0.000
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|
RMSDP=1.31D-05 MaxDP=8.06D-05 DE=-2.99D-06 OVMax= 1.55D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -460.089423418923 Delta-E= -0.000000058341 Rises=F Damp=F
|
|
DIIS: error= 6.17D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -460.089423418923 IErMin= 6 ErrMin= 6.17D-06
|
|
ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.15D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01
|
|
Coeff: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01
|
|
Gap= 0.618 Goal= None Shift= 0.000
|
|
RMSDP=2.61D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 2.38D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -460.089423420815 Delta-E= -0.000000001892 Rises=F Damp=F
|
|
DIIS: error= 7.78D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -460.089423420815 IErMin= 7 ErrMin= 7.78D-07
|
|
ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 8.61D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.618 Goal= None Shift= 0.000
|
|
RMSDP=3.74D-07 MaxDP=2.34D-06 DE=-1.89D-09 OVMax= 3.51D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -460.089423420852 Delta-E= -0.000000000037 Rises=F Damp=F
|
|
DIIS: error= 1.35D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -460.089423420852 IErMin= 8 ErrMin= 1.35D-07
|
|
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.95D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01
|
|
Coeff-Com: -0.211D+00 0.123D+01
|
|
Coeff: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01
|
|
Coeff: -0.211D+00 0.123D+01
|
|
Gap= 0.618 Goal= None Shift= 0.000
|
|
RMSDP=4.59D-08 MaxDP=5.34D-07 DE=-3.71D-11 OVMax= 4.49D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -460.089423420853 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.73D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -460.089423420853 IErMin= 9 ErrMin= 1.73D-08
|
|
ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-15 BMatP= 3.71D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02
|
|
Coeff-Com: 0.302D-01-0.277D+00 0.124D+01
|
|
Coeff: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02
|
|
Coeff: 0.302D-01-0.277D+00 0.124D+01
|
|
Gap= 0.618 Goal= None Shift= 0.000
|
|
RMSDP=6.40D-09 MaxDP=5.13D-08 DE=-7.96D-13 OVMax= 6.05D-08
|
|
|
|
SCF Done: E(ROHF) = -460.089423421 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.64D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.600745047357D+02 PE=-1.109891671946D+03 EE= 1.827197200450D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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= 1.22D-01 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 2.81D-04
|
|
Largest core mixing into a valence orbital is 1.42D-04
|
|
Largest valence mixing into a core orbital is 2.81D-04
|
|
Largest core mixing into a valence orbital is 1.42D-04
|
|
Range of M.O.s used for correlation: 6 23
|
|
NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14
|
|
Singles contribution to E2= -0.6804843195D-16
|
|
Leave Link 801 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33370499
|
|
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
|
|
LTotAB= 3155 MaxLAS= 21600 LenRXY= 21600
|
|
NonZer= 23544 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 744923
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
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= 2 MOrb= 4 LenV= 33370499
|
|
LASXX= 2427 LTotXX= 2427 LenRXX= 21600
|
|
LTotAB= 1937 MaxLAS= 21600 LenRXY= 1937
|
|
NonZer= 23544 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 744433
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6618785958D-02 E2= -0.1824441651D-01
|
|
alpha-beta T2 = 0.3926965415D-01 E2= -0.1099121420D+00
|
|
beta-beta T2 = 0.6618785958D-02 E2= -0.1824441651D-01
|
|
ANorm= 0.1025917748D+01
|
|
E2 = -0.1464009751D+00 EUMP2 = -0.46023582439591D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46023582440D+03
|
|
Leave Link 804 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 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=860851.
|
|
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= 276 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)= 0.18171873D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0367041D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1438541981
|
|
E3= -0.15580008D-01 EROMP3= -0.46025140440D+03
|
|
E4(SDQ)= -0.73435535D-03 ROMP4(SDQ)= -0.46025213876D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14380911 E(Corr)= -460.23323253
|
|
NORM(A)= 0.10249813D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3678833D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1464892728
|
|
DE(Corr)= -0.15917737 E(CORR)= -460.24860079 Delta=-1.54D-02
|
|
NORM(A)= 0.10259108D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1874540D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1522241882
|
|
DE(Corr)= -0.15963145 E(CORR)= -460.24905487 Delta=-4.54D-04
|
|
NORM(A)= 0.10281473D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.7159094D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1605821410
|
|
DE(Corr)= -0.16076702 E(CORR)= -460.25019045 Delta=-1.14D-03
|
|
NORM(A)= 0.10318176D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6272069D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1628808135
|
|
DE(Corr)= -0.16240095 E(CORR)= -460.25182437 Delta=-1.63D-03
|
|
NORM(A)= 0.10329141D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.4537883D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1628284422
|
|
DE(Corr)= -0.16283975 E(CORR)= -460.25226317 Delta=-4.39D-04
|
|
NORM(A)= 0.10328900D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.7209305D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1628307459
|
|
DE(Corr)= -0.16283007 E(CORR)= -460.25225349 Delta= 9.68D-06
|
|
NORM(A)= 0.10328914D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.5416275D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1628306476
|
|
DE(Corr)= -0.16283065 E(CORR)= -460.25225407 Delta=-5.79D-07
|
|
NORM(A)= 0.10328913D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.3976633D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1628305843
|
|
DE(Corr)= -0.16283060 E(CORR)= -460.25225402 Delta= 5.00D-08
|
|
NORM(A)= 0.10328913D+01
|
|
CI/CC converged in 9 iterations to DelEn= 5.00D-08 Conv= 1.00D-07 ErrA1= 2.40D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.77D-02
|
|
Time for triples= 1.37 seconds.
|
|
T4(CCSD)= -0.23799385D-02
|
|
T5(CCSD)= 0.21960677D-04
|
|
CCSD(T)= -0.46025461199D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 3.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312
|
|
Alpha occ. eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125
|
|
Alpha virt. eigenvalues -- 0.14673 0.49538 0.75114 0.75114 0.75572
|
|
Alpha virt. eigenvalues -- 0.88016 0.88016 0.96802 0.98128 0.98128
|
|
Alpha virt. eigenvalues -- 1.34375 1.70237 1.70237 2.40941
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312
|
|
1 1 Cl 1S 1.00143 -0.27922 -0.00155 0.00000 0.00000
|
|
2 2S -0.00498 1.03658 0.00569 0.00000 0.00000
|
|
3 3S 0.00080 0.03553 -0.00082 0.00000 0.00000
|
|
4 4S -0.00050 -0.01129 0.00027 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99973
|
|
6 5PY 0.00000 0.00000 0.00000 0.99973 0.00000
|
|
7 5PZ -0.00005 -0.00495 0.99912 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00046
|
|
9 6PY 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
10 6PZ -0.00003 -0.00169 0.00223 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
12 7PY 0.00000 0.00000 0.00000 0.00131 0.00000
|
|
13 7PZ 0.00006 0.00157 0.00069 0.00000 0.00000
|
|
14 8D 0 0.00002 0.00063 -0.00029 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.00023 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 2 H 1S -0.00003 -0.00065 -0.00065 0.00000 0.00000
|
|
20 2S 0.00012 0.00255 0.00025 0.00000 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
22 3PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
23 3PZ -0.00005 -0.00104 -0.00031 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 0.14673
|
|
1 1 Cl 1S 0.07947 0.02334 0.00000 0.00000 -0.02000
|
|
2 2S -0.28676 -0.09152 0.00000 0.00000 0.12655
|
|
3 3S 0.47654 0.13942 0.00000 0.00000 -0.05422
|
|
4 4S 0.49454 0.28226 0.00000 0.00000 -0.93294
|
|
5 5PX 0.00000 0.00000 -0.26535 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.26535 0.00000
|
|
7 5PZ 0.03211 -0.21767 0.00000 0.00000 -0.12401
|
|
8 6PX 0.00000 0.00000 0.64351 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.64351 0.00000
|
|
10 6PZ -0.06106 0.50433 0.00000 0.00000 0.28608
|
|
11 7PX 0.00000 0.00000 0.49768 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.49768 0.00000
|
|
13 7PZ -0.01101 0.27910 0.00000 0.00000 0.84049
|
|
14 8D 0 0.01367 -0.05620 0.00000 0.00000 0.04124
|
|
15 8D+1 0.00000 0.00000 -0.01594 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.01594 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 2 H 1S 0.18170 -0.37335 0.00000 0.00000 0.19646
|
|
20 2S 0.01668 -0.10604 0.00000 0.00000 1.51888
|
|
21 3PX 0.00000 0.00000 0.02347 0.00000 0.00000
|
|
22 3PY 0.00000 0.00000 0.00000 0.02347 0.00000
|
|
23 3PZ 0.02984 -0.03329 0.00000 0.00000 0.00574
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.49538 0.75114 0.75114 0.75572 0.88016
|
|
1 1 Cl 1S -0.00187 0.00000 0.00000 -0.04226 0.00000
|
|
2 2S 0.03030 0.00000 0.00000 -0.04428 0.00000
|
|
3 3S 0.02412 0.00000 0.00000 -0.59888 0.00000
|
|
4 4S 0.09053 0.00000 0.00000 0.28894 0.00000
|
|
5 5PX 0.00000 -0.30301 0.00000 0.00000 -0.01874
|
|
6 5PY 0.00000 0.00000 -0.30301 0.00000 0.00000
|
|
7 5PZ -0.02750 0.00000 0.00000 0.27918 0.00000
|
|
8 6PX 0.00000 1.20547 0.00000 0.00000 0.05240
|
|
9 6PY 0.00000 0.00000 1.20547 0.00000 0.00000
|
|
10 6PZ -0.00077 0.00000 0.00000 -1.08982 0.00000
|
|
11 7PX 0.00000 -1.19327 0.00000 0.00000 0.05840
|
|
12 7PY 0.00000 0.00000 -1.19327 0.00000 0.00000
|
|
13 7PZ 0.40136 0.00000 0.00000 1.28070 0.00000
|
|
14 8D 0 0.37766 0.00000 0.00000 -0.10044 0.00000
|
|
15 8D+1 0.00000 -0.01896 0.00000 0.00000 0.85870
|
|
16 8D-1 0.00000 0.00000 -0.01896 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 2 H 1S 1.02129 0.00000 0.00000 -0.13417 0.00000
|
|
20 2S -0.90188 0.00000 0.00000 0.57836 0.00000
|
|
21 3PX 0.00000 0.01796 0.00000 0.00000 -0.32261
|
|
22 3PY 0.00000 0.00000 0.01796 0.00000 0.00000
|
|
23 3PZ -0.04068 0.00000 0.00000 0.15906 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.88016 0.96802 0.98128 0.98128 1.34375
|
|
1 1 Cl 1S 0.00000 -0.11227 0.00000 0.00000 -0.04114
|
|
2 2S 0.00000 -0.30759 0.00000 0.00000 -0.15424
|
|
3 3S 0.00000 -1.85323 0.00000 0.00000 -0.74963
|
|
4 4S 0.00000 2.62639 0.00000 0.00000 1.04648
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.01874 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.09742 0.00000 0.00000 -0.04895
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.05240 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.39454 0.00000 0.00000 0.28800
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.05840 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.91610 0.00000 0.00000 -0.74569
|
|
14 8D 0 0.00000 -0.13917 0.00000 0.00000 0.89190
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.85870 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.23647 0.00000 0.00000 -0.91391
|
|
20 2S 0.00000 -1.29940 0.00000 0.00000 -0.05325
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY -0.32261 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 -0.23635 0.00000 0.00000 0.22198
|
|
21 22 23
|
|
V V V
|
|
Eigenvalues -- 1.70237 1.70237 2.40941
|
|
1 1 Cl 1S 0.00000 0.00000 -0.01320
|
|
2 2S 0.00000 0.00000 0.15030
|
|
3 3S 0.00000 0.00000 0.00741
|
|
4 4S 0.00000 0.00000 -1.16855
|
|
5 5PX 0.01575 0.00000 0.00000
|
|
6 5PY 0.00000 0.01575 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.18391
|
|
8 6PX -0.02020 0.00000 0.00000
|
|
9 6PY 0.00000 -0.02020 0.00000
|
|
10 6PZ 0.00000 0.00000 0.87028
|
|
11 7PX -0.24479 0.00000 0.00000
|
|
12 7PY 0.00000 -0.24479 0.00000
|
|
13 7PZ 0.00000 0.00000 0.51807
|
|
14 8D 0 0.00000 0.00000 -0.95035
|
|
15 8D+1 0.60261 0.00000 0.00000
|
|
16 8D-1 0.00000 0.60261 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.91896
|
|
20 2S 0.00000 0.00000 0.61603
|
|
21 3PX 1.03135 0.00000 0.00000
|
|
22 3PY 0.00000 1.03135 0.00000
|
|
23 3PZ 0.00000 0.00000 1.51500
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08769
|
|
2 2S -0.31936 1.16515
|
|
3 3S 0.03201 -0.11260 0.24780
|
|
4 4S 0.04854 -0.17934 0.27462 0.32437
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000
|
|
14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400
|
|
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 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000
|
|
20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.06986
|
|
7 5PZ 0.00000 1.04668
|
|
8 6PX 0.00000 0.00000 0.41410
|
|
9 6PY -0.17030 0.00000 0.00000 0.41410
|
|
10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809
|
|
11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000
|
|
12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000
|
|
13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143
|
|
14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918
|
|
15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000
|
|
16 8D-1 0.00400 0.00000 0.00000 -0.01026 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 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939
|
|
20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450
|
|
21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000
|
|
22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000
|
|
23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861
|
|
11 12 13 14 15
|
|
11 7PX 0.24769
|
|
12 7PY 0.00000 0.24769
|
|
13 7PZ 0.00000 0.00000 0.07802
|
|
14 8D 0 0.00000 0.00000 -0.01584 0.00335
|
|
15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025
|
|
16 8D-1 0.00000 -0.00793 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 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000
|
|
20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000
|
|
21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037
|
|
22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00025
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.17241
|
|
20 2S 0.00000 0.00000 0.00000 0.04262 0.01153
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402
|
|
21 22 23
|
|
21 3PX 0.00055
|
|
22 3PY 0.00000 0.00055
|
|
23 3PZ 0.00000 0.00000 0.00200
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08769
|
|
2 2S -0.31936 1.16515
|
|
3 3S 0.03201 -0.11260 0.24780
|
|
4 4S 0.04854 -0.17934 0.27462 0.32437
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000
|
|
14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400
|
|
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 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000
|
|
20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 1.06986
|
|
7 5PZ 0.00000 1.04668
|
|
8 6PX 0.00000 0.00000 0.41410
|
|
9 6PY -0.17030 0.00000 0.00000 0.41410
|
|
10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809
|
|
11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000
|
|
12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000
|
|
13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143
|
|
14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918
|
|
15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000
|
|
16 8D-1 0.00400 0.00000 0.00000 -0.01026 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 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939
|
|
20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450
|
|
21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000
|
|
22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000
|
|
23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861
|
|
11 12 13 14 15
|
|
11 7PX 0.24769
|
|
12 7PY 0.00000 0.24769
|
|
13 7PZ 0.00000 0.00000 0.07802
|
|
14 8D 0 0.00000 0.00000 -0.01584 0.00335
|
|
15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025
|
|
16 8D-1 0.00000 -0.00793 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 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000
|
|
20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000
|
|
21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037
|
|
22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00025
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.17241
|
|
20 2S 0.00000 0.00000 0.00000 0.04262 0.01153
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402
|
|
21 22 23
|
|
21 3PX 0.00055
|
|
22 3PY 0.00000 0.00055
|
|
23 3PZ 0.00000 0.00000 0.00200
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17538
|
|
2 2S -0.17644 2.33030
|
|
3 3S -0.00336 -0.03727 0.49559
|
|
4 4S 0.00450 -0.11033 0.46333 0.64873
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 2.13972
|
|
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 -0.11587
|
|
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 -0.02342
|
|
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 2 H 1S 0.00006 -0.00159 0.01600 -0.01122 0.00000
|
|
20 2S -0.00006 0.00170 -0.00546 -0.02685 0.00000
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00003 -0.00091 0.00582 0.00280 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 2.13972
|
|
7 5PZ 0.00000 2.09336
|
|
8 6PX 0.00000 0.00000 0.82820
|
|
9 6PY -0.11587 0.00000 0.00000 0.82820
|
|
10 6PZ 0.00000 -0.07450 0.00000 0.00000 0.51618
|
|
11 7PX 0.00000 0.00000 0.39672 0.00000 0.00000
|
|
12 7PY -0.02342 0.00000 0.00000 0.39672 0.00000
|
|
13 7PZ 0.00000 -0.01082 0.00000 0.00000 0.17520
|
|
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 2 H 1S 0.00000 -0.00612 0.00000 0.00000 0.13163
|
|
20 2S 0.00000 -0.00132 0.00000 0.00000 0.02566
|
|
21 3PX 0.00000 0.00000 0.00443 0.00000 0.00000
|
|
22 3PY -0.00016 0.00000 0.00000 0.00443 0.00000
|
|
23 3PZ 0.00000 -0.00114 0.00000 0.00000 0.01493
|
|
11 12 13 14 15
|
|
11 7PX 0.49537
|
|
12 7PY 0.00000 0.49537
|
|
13 7PZ 0.00000 0.00000 0.15604
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00669
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
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 2 H 1S 0.00000 0.00000 0.11735 0.01520 0.00000
|
|
20 2S 0.00000 0.00000 0.03267 0.00103 0.00000
|
|
21 3PX 0.00561 0.00000 0.00000 0.00000 0.00022
|
|
22 3PY 0.00000 0.00561 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00258 0.00145 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00051
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.00000 0.00000 0.00000 0.34482
|
|
20 2S 0.00000 0.00000 0.00000 0.05838 0.02306
|
|
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 3PY 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23
|
|
21 3PX 0.00110
|
|
22 3PY 0.00000 0.00110
|
|
23 3PZ 0.00000 0.00000 0.00400
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000
|
|
2 2S 2.00547 1.00274 1.00274 0.00000
|
|
3 3S 0.93465 0.46733 0.46733 0.00000
|
|
4 4S 0.97096 0.48548 0.48548 0.00000
|
|
5 5PX 2.00028 1.00014 1.00014 0.00000
|
|
6 5PY 2.00028 1.00014 1.00014 0.00000
|
|
7 5PZ 1.99945 0.99973 0.99973 0.00000
|
|
8 6PX 1.11349 0.55674 0.55674 0.00000
|
|
9 6PY 1.11349 0.55674 0.55674 0.00000
|
|
10 6PZ 0.78910 0.39455 0.39455 0.00000
|
|
11 7PX 0.87429 0.43715 0.43715 0.00000
|
|
12 7PY 0.87429 0.43715 0.43715 0.00000
|
|
13 7PZ 0.47302 0.23651 0.23651 0.00000
|
|
14 8D 0 0.02437 0.01218 0.01218 0.00000
|
|
15 8D+1 0.00073 0.00036 0.00036 0.00000
|
|
16 8D-1 0.00073 0.00036 0.00036 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 2 H 1S 0.66451 0.33226 0.33226 0.00000
|
|
20 2S 0.10881 0.05440 0.05440 0.00000
|
|
21 3PX 0.01121 0.00560 0.00560 0.00000
|
|
22 3PY 0.01121 0.00560 0.00560 0.00000
|
|
23 3PZ 0.02956 0.01478 0.01478 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Cl 16.840226 0.334472
|
|
2 H 0.334472 0.490830
|
|
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 -0.174698 0.000000
|
|
2 H 0.174698 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>= 33.7252
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.8468 YY= -13.8468 ZZ= -10.1929
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.2180 YY= -1.2180 ZZ= 2.4359
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9597 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2649 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.2649 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.0090 YYYY= -15.0090 ZZZZ= -12.9665 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0030 XXZZ= -5.4275 YYZZ= -5.4275
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 7.008023744446D+00 E-N=-1.109891672081D+03 KE= 4.600745047357D+02
|
|
Symmetry A1 KE= 3.685721041834D+02
|
|
Symmetry A2 KE=-4.127521898108D-51
|
|
Symmetry B1 KE= 4.575120027617D+01
|
|
Symmetry B2 KE= 4.575120027617D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.843658 137.133329
|
|
2 O -10.568884 21.787401
|
|
3 O -8.036820 20.627576
|
|
4 O -8.033117 20.649780
|
|
5 O -8.033117 20.649780
|
|
6 O -1.111923 2.801726
|
|
7 O -0.618853 1.936021
|
|
8 O -0.471245 2.225820
|
|
9 O -0.471245 2.225820
|
|
10 V 0.146727 1.036881
|
|
11 V 0.495375 1.277884
|
|
12 V 0.751136 3.198125
|
|
13 V 0.751136 3.198125
|
|
14 V 0.755721 3.301898
|
|
15 V 0.880158 1.913148
|
|
16 V 0.880158 1.913148
|
|
17 V 0.968019 3.531209
|
|
18 V 0.981284 2.100000
|
|
19 V 0.981284 2.100000
|
|
20 V 1.343754 2.605530
|
|
21 V 1.702368 2.294414
|
|
22 V 1.702368 2.294414
|
|
23 V 2.409410 4.072350
|
|
Total kinetic energy from orbitals= 4.600745047357D+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 Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1\LOOS\25-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ve
|
|
rsion=ES64L-G09RevD.01\State=1-SG\HF=-460.0894234\MP2=-460.2358244\MP3
|
|
=-460.2514044\PUHF=-460.0894234\PMP2-0=-460.2358244\MP4SDQ=-460.252138
|
|
8\CCSD=-460.252254\CCSD(T)=-460.254612\RMSD=6.398e-09\PG=C*V [C*(H1Cl1
|
|
)]\\@
|
|
|
|
|
|
SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.
|
|
Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:59:38 2019.
|