1677 lines
97 KiB
Plaintext
1677 lines
97 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=HOCl.inp
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Output=HOCl.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39924.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39925.
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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 23:59:48 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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O
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H 1 OH
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Cl 1 OCl 2 HOCl
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Variables:
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OH 0.96805
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OCl 1.70746
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HOCl 102.46612
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 16 1 35
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AtmWgt= 15.9949146 1.0078250 34.9688527
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NucSpn= 0 1 3
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 -8.1650000
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NMagM= 0.0000000 2.7928460 0.8218740
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AtZNuc= 8.0000000 1.0000000 17.0000000
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Leave Link 101 at Mon Mar 25 23:59:48 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 8 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 0.968046
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3 17 0 1.667202 0.000000 -0.368576
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 O 0.000000
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2 H 0.968046 0.000000
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3 Cl 1.707457 2.136849 0.000000
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Stoichiometry ClHO
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Framework group CS[SG(ClHO)]
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Deg. of freedom 3
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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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 8 0 0.036355 1.108377 0.000000
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2 1 0 -0.908869 1.317342 0.000000
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3 17 0 0.036355 -0.599080 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
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Leave Link 202 at Mon Mar 25 23:59:48 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: 12 primitive shells out of 77 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 P 3 bf 4 - 6 0.068700529445 2.094529639633 0.000000000000
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 5 P 1 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000
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0.2753000000D+00 0.1000000000D+01
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Atom O1 Shell 6 D 1 bf 10 - 14 0.068700529445 2.094529639633 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom H2 Shell 7 S 3 bf 15 - 15 -1.717513236135 2.489415791853 0.000000000000
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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 8 S 1 bf 16 - 16 -1.717513236135 2.489415791853 0.000000000000
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 9 P 1 bf 17 - 19 -1.717513236135 2.489415791853 0.000000000000
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0.7270000000D+00 0.1000000000D+01
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Atom Cl3 Shell 10 S 9 bf 20 - 20 0.068700529445 -1.132097229936 0.000000000000
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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 Cl3 Shell 11 S 8 bf 21 - 21 0.068700529445 -1.132097229936 0.000000000000
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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 Cl3 Shell 12 S 8 bf 22 - 22 0.068700529445 -1.132097229936 0.000000000000
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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 Cl3 Shell 13 S 1 bf 23 - 23 0.068700529445 -1.132097229936 0.000000000000
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0.1938000000D+00 0.1000000000D+01
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Atom Cl3 Shell 14 P 6 bf 24 - 26 0.068700529445 -1.132097229936 0.000000000000
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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 Cl3 Shell 15 P 6 bf 27 - 29 0.068700529445 -1.132097229936 0.000000000000
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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 Cl3 Shell 16 P 1 bf 30 - 32 0.068700529445 -1.132097229936 0.000000000000
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0.1620000000D+00 0.1000000000D+01
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Atom Cl3 Shell 17 D 1 bf 33 - 37 0.068700529445 -1.132097229936 0.000000000000
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0.6000000000D+00 0.1000000000D+01
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There are 29 symmetry adapted cartesian basis functions of A' symmetry.
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There are 10 symmetry adapted cartesian basis functions of A" symmetry.
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There are 27 symmetry adapted basis functions of A' symmetry.
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There are 10 symmetry adapted basis functions of A" symmetry.
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37 basis functions, 111 primitive gaussians, 39 cartesian basis functions
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13 alpha electrons 13 beta electrons
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nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 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 23:59:49 2019, MaxMem= 33554432 cpu: 0.1
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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= 37 RedAO= T EigKep= 5.34D-02 NBF= 27 10
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NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10
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Leave Link 302 at Mon Mar 25 23:59:49 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 23:59:49 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= -534.466034451771
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
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(A") (A') (A")
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Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
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(A") (A") (A') (A') (A') (A") (A') (A') (A') (A")
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(A') (A") (A') (A')
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The electronic state of the initial guess is 1-A'.
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Leave Link 401 at Mon Mar 25 23:59:49 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=1140183.
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IVT= 23662 IEndB= 23662 NGot= 33554432 MDV= 33267792
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LenX= 33267792 LenY= 33265830
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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= 703 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= -534.815622675028
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DIIS: error= 3.84D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -534.815622675028 IErMin= 1 ErrMin= 3.84D-02
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ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
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IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-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= 0.570 Goal= None Shift= 0.000
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GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=6.65D-03 MaxDP=1.02D-01 OVMax= 9.60D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -534.851661300836 Delta-E= -0.036038625808 Rises=F Damp=F
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DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -534.851661300836 IErMin= 2 ErrMin= 2.01D-02
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ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.15D-01
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IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
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Coeff-Com: 0.292D+00 0.708D+00
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Coeff-En: 0.107D+00 0.893D+00
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Coeff: 0.255D+00 0.745D+00
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Gap= 0.590 Goal= None Shift= 0.000
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RMSDP=3.58D-03 MaxDP=4.65D-02 DE=-3.60D-02 OVMax= 5.11D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -534.870726664574 Delta-E= -0.019065363739 Rises=F Damp=F
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DIIS: error= 5.37D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -534.870726664574 IErMin= 3 ErrMin= 5.37D-03
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ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.86D-02
|
|
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02
|
|
Coeff-Com: -0.231D-01 0.195D+00 0.828D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.219D-01 0.185D+00 0.837D+00
|
|
Gap= 0.548 Goal= None Shift= 0.000
|
|
RMSDP=8.81D-04 MaxDP=1.40D-02 DE=-1.91D-02 OVMax= 1.77D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -534.872647726664 Delta-E= -0.001921062090 Rises=F Damp=F
|
|
DIIS: error= 7.64D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -534.872647726664 IErMin= 4 ErrMin= 7.64D-04
|
|
ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 2.28D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
|
|
Coeff-Com: -0.219D-02-0.527D-01-0.679D-01 0.112D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.217D-02-0.523D-01-0.674D-01 0.112D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=1.61D-04 MaxDP=2.45D-03 DE=-1.92D-03 OVMax= 2.12D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -534.872699548939 Delta-E= -0.000051822275 Rises=F Damp=F
|
|
DIIS: error= 2.20D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -534.872699548939 IErMin= 5 ErrMin= 2.20D-04
|
|
ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.07D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
|
|
Coeff-Com: 0.240D-02-0.163D-01-0.584D-01-0.608D-01 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.240D-02-0.162D-01-0.583D-01-0.607D-01 0.113D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=7.43D-05 MaxDP=7.84D-04 DE=-5.18D-05 OVMax= 1.29D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -534.872706120199 Delta-E= -0.000006571260 Rises=F Damp=F
|
|
DIIS: error= 6.00D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -534.872706120199 IErMin= 6 ErrMin= 6.00D-05
|
|
ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.84D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01
|
|
Coeff: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=3.26D-05 MaxDP=3.41D-04 DE=-6.57D-06 OVMax= 5.92D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -534.872706999890 Delta-E= -0.000000879691 Rises=F Damp=F
|
|
DIIS: error= 1.38D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -534.872706999890 IErMin= 7 ErrMin= 1.38D-05
|
|
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.77D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01
|
|
Coeff-Com: 0.112D+01
|
|
Coeff: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01
|
|
Coeff: 0.112D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=7.23D-06 MaxDP=4.63D-05 DE=-8.80D-07 OVMax= 1.39D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -534.872707046327 Delta-E= -0.000000046438 Rises=F Damp=F
|
|
DIIS: error= 6.13D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -534.872707046327 IErMin= 8 ErrMin= 6.13D-06
|
|
ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.38D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01
|
|
Coeff-Com: -0.389D+00 0.144D+01
|
|
Coeff: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01
|
|
Coeff: -0.389D+00 0.144D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=3.57D-06 MaxDP=2.92D-05 DE=-4.64D-08 OVMax= 8.02D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -534.872707055183 Delta-E= -0.000000008856 Rises=F Damp=F
|
|
DIIS: error= 2.32D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -534.872707055183 IErMin= 9 ErrMin= 2.32D-06
|
|
ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.74D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01
|
|
Coeff-Com: -0.256D-01-0.485D+00 0.147D+01
|
|
Coeff: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01
|
|
Coeff: -0.256D-01-0.485D+00 0.147D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=1.57D-06 MaxDP=1.38D-05 DE=-8.86D-09 OVMax= 3.62D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -534.872707056375 Delta-E= -0.000000001192 Rises=F Damp=F
|
|
DIIS: error= 6.35D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -534.872707056375 IErMin=10 ErrMin= 6.35D-07
|
|
ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.05D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02
|
|
Coeff-Com: 0.387D-01 0.317D-01-0.429D+00 0.137D+01
|
|
Coeff: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02
|
|
Coeff: 0.387D-01 0.317D-01-0.429D+00 0.137D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=3.55D-07 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 7.91D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -534.872707056435 Delta-E= -0.000000000060 Rises=F Damp=F
|
|
DIIS: error= 1.20D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -534.872707056435 IErMin=11 ErrMin= 1.20D-07
|
|
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.11D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02
|
|
Coeff-Com: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01
|
|
Coeff: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02
|
|
Coeff: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=8.60D-08 MaxDP=7.72D-07 DE=-6.01D-11 OVMax= 1.91D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -534.872707056438 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.70D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -534.872707056438 IErMin=12 ErrMin= 1.70D-08
|
|
ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 6.76D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03
|
|
Coeff-Com: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01
|
|
Coeff: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03
|
|
Coeff: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01
|
|
Gap= 0.547 Goal= None Shift= 0.000
|
|
RMSDP=9.09D-09 MaxDP=7.99D-08 DE=-3.18D-12 OVMax= 1.60D-07
|
|
|
|
SCF Done: E(ROHF) = -534.872707056 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.91D-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= 5.348404096605D+02 PE=-1.374806527428D+03 EE= 2.543610310556D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Mar 25 23:59:49 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= 2 NOp2=2 NOpUse= 2 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 2.86D-04
|
|
Largest core mixing into a valence orbital is 1.63D-04
|
|
Largest valence mixing into a core orbital is 2.86D-04
|
|
Largest core mixing into a valence orbital is 1.63D-04
|
|
Range of M.O.s used for correlation: 7 37
|
|
NBasis= 37 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 31 NOA= 7 NOB= 7 NVA= 24 NVB= 24
|
|
Singles contribution to E2= -0.2684549782D-14
|
|
Leave Link 801 at Mon Mar 25 23:59:50 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= 7 LenV= 33349893
|
|
LASXX= 43133 LTotXX= 43133 LenRXX= 43133
|
|
LTotAB= 50508 MaxLAS= 169260 LenRXY= 169260
|
|
NonZer= 179459 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 933289
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 7 LenV= 33349893
|
|
LASXX= 43133 LTotXX= 43133 LenRXX= 169260
|
|
LTotAB= 30578 MaxLAS= 169260 LenRXY= 30578
|
|
NonZer= 179459 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 920734
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1316832906D-01 E2= -0.4262007042D-01
|
|
alpha-beta T2 = 0.7743149098D-01 E2= -0.2441789169D+00
|
|
beta-beta T2 = 0.1316832906D-01 E2= -0.4262007042D-01
|
|
ANorm= 0.1050603707D+01
|
|
E2 = -0.3294190577D+00 EUMP2 = -0.53520212611418D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53520212611D+03
|
|
Leave Link 804 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 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=1084265.
|
|
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= 703 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.20390024D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.0260092D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3238426007
|
|
E3= -0.14717542D-01 EROMP3= -0.53521684366D+03
|
|
E4(SDQ)= -0.42589298D-02 ROMP4(SDQ)= -0.53522110259D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.32374658 E(Corr)= -535.19645363
|
|
NORM(A)= 0.10485046D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.2522097D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3267462891
|
|
DE(Corr)= -0.33812447 E(CORR)= -535.21083152 Delta=-1.44D-02
|
|
NORM(A)= 0.10494328D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.5455098D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3366972858
|
|
DE(Corr)= -0.33972308 E(CORR)= -535.21243014 Delta=-1.60D-03
|
|
NORM(A)= 0.10535434D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.0703381D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3498016142
|
|
DE(Corr)= -0.34329227 E(CORR)= -535.21599932 Delta=-3.57D-03
|
|
NORM(A)= 0.10610529D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.9511512D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3469318828
|
|
DE(Corr)= -0.34899097 E(CORR)= -535.22169802 Delta=-5.70D-03
|
|
NORM(A)= 0.10594007D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.5612803D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3483746620
|
|
DE(Corr)= -0.34775285 E(CORR)= -535.22045990 Delta= 1.24D-03
|
|
NORM(A)= 0.10603464D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4405674D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3483748912
|
|
DE(Corr)= -0.34837951 E(CORR)= -535.22108656 Delta=-6.27D-04
|
|
NORM(A)= 0.10603559D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.5935751D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3483761744
|
|
DE(Corr)= -0.34837558 E(CORR)= -535.22108264 Delta= 3.92D-06
|
|
NORM(A)= 0.10603585D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.1309013D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3483758467
|
|
DE(Corr)= -0.34837539 E(CORR)= -535.22108245 Delta= 1.90D-07
|
|
NORM(A)= 0.10603593D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.3519353D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3483762609
|
|
DE(Corr)= -0.34837579 E(CORR)= -535.22108285 Delta=-3.96D-07
|
|
NORM(A)= 0.10603595D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.4888955D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3483758825
|
|
DE(Corr)= -0.34837602 E(CORR)= -535.22108308 Delta=-2.34D-07
|
|
NORM(A)= 0.10603597D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3282416D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3483761151
|
|
DE(Corr)= -0.34837610 E(CORR)= -535.22108315 Delta=-7.25D-08
|
|
NORM(A)= 0.10603598D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.0594033D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3483760926
|
|
DE(Corr)= -0.34837609 E(CORR)= -535.22108315 Delta= 1.98D-09
|
|
NORM(A)= 0.10603598D+01
|
|
CI/CC converged in 13 iterations to DelEn= 1.98D-09 Conv= 1.00D-07 ErrA1= 5.06D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.32D-02
|
|
Time for triples= 3.51 seconds.
|
|
T4(CCSD)= -0.81754124D-02
|
|
T5(CCSD)= 0.26955752D-03
|
|
CCSD(T)= -0.53522898901D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 00:00:05 2019, MaxMem= 33554432 cpu: 7.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A') (A")
|
|
Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A") (A') (A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752
|
|
Alpha occ. eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568
|
|
Alpha occ. eigenvalues -- -0.59203 -0.46608 -0.44235
|
|
Alpha virt. eigenvalues -- 0.10482 0.20551 0.69967 0.74699 0.74758
|
|
Alpha virt. eigenvalues -- 0.77091 0.82131 0.91777 0.91932 0.95633
|
|
Alpha virt. eigenvalues -- 0.95864 1.20923 1.24542 1.31557 1.33211
|
|
Alpha virt. eigenvalues -- 1.54188 1.63721 2.02187 2.38979 2.95231
|
|
Alpha virt. eigenvalues -- 3.21758 3.24223 3.27467 3.97949
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752
|
|
1 1 O 1S 0.00000 0.99718 0.00000 -0.00009 0.00000
|
|
2 2S 0.00000 0.01526 0.00033 0.00016 0.00006
|
|
3 3S 0.00002 -0.00396 -0.00025 -0.00005 -0.00014
|
|
4 4PX 0.00000 -0.00142 0.00001 0.00001 0.00007
|
|
5 4PY 0.00000 -0.00098 -0.00017 -0.00033 0.00001
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00003 0.00053 0.00076 0.00001 -0.00011
|
|
8 5PY -0.00004 0.00127 -0.00017 -0.00004 -0.00002
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00001 0.00018 0.00033 -0.00009 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00001 0.00039 0.00024 -0.00018 -0.00003
|
|
14 6D-2 0.00000 -0.00006 -0.00002 0.00001 -0.00005
|
|
15 2 H 1S 0.00001 0.00001 0.00037 0.00002 -0.00002
|
|
16 2S 0.00007 0.00033 0.00128 -0.00001 0.00023
|
|
17 3PX 0.00002 -0.00068 0.00033 0.00004 0.00001
|
|
18 3PY -0.00002 0.00003 -0.00047 -0.00001 -0.00009
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 1.00143 -0.00001 -0.27927 0.00189 -0.00003
|
|
21 2S -0.00499 -0.00014 1.03652 -0.00694 0.00014
|
|
22 3S 0.00079 -0.00026 0.03476 0.00085 0.00001
|
|
23 4S -0.00048 0.00124 -0.01022 -0.00032 -0.00009
|
|
24 5PX 0.00000 0.00000 -0.00024 -0.02443 0.99955
|
|
25 5PY 0.00006 -0.00006 0.00628 0.99861 0.02444
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00000 -0.00002 -0.00015 -0.00006 0.00004
|
|
28 6PY -0.00001 0.00033 0.00114 0.00300 0.00004
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00001 -0.00002 0.00016 -0.00002 0.00157
|
|
31 7PY -0.00006 0.00087 -0.00116 0.00048 -0.00004
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00000 -0.00016 -0.00009 -0.00023 0.00002
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00000 -0.00029 -0.00017 -0.00038 -0.00003
|
|
37 8D-2 0.00000 -0.00005 -0.00005 -0.00004 0.00034
|
|
6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568
|
|
1 1 O 1S 0.00000 -0.19863 0.07672 -0.04971 0.00000
|
|
2 2S 0.00000 0.42106 -0.17085 0.10505 0.00000
|
|
3 3S 0.00000 0.42299 -0.18942 0.25171 0.00000
|
|
4 4PX 0.00000 -0.06118 0.06484 0.46968 0.00000
|
|
5 4PY 0.00000 -0.04647 -0.12979 -0.12477 0.00000
|
|
6 4PZ 0.00009 0.00000 0.00000 0.00000 0.54455
|
|
7 5PX 0.00000 -0.00392 0.00787 0.25140 0.00000
|
|
8 5PY 0.00000 -0.03658 -0.05922 -0.07025 0.00000
|
|
9 5PZ -0.00018 0.00000 0.00000 0.00000 0.39021
|
|
10 6D 0 0.00000 -0.00813 -0.00363 0.00499 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01286
|
|
12 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.01545
|
|
13 6D+2 0.00000 -0.00458 -0.01303 -0.02357 0.00000
|
|
14 6D-2 0.00000 0.00065 0.00320 -0.00593 0.00000
|
|
15 2 H 1S 0.00000 0.16752 -0.13239 -0.34598 0.00000
|
|
16 2S 0.00000 -0.00061 -0.01362 -0.06508 0.00000
|
|
17 3PX 0.00000 0.03475 -0.02349 -0.04072 0.00000
|
|
18 3PY 0.00000 -0.00885 0.00248 0.01541 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02488
|
|
20 3 Cl 1S 0.00000 0.02729 0.07731 -0.01253 0.00000
|
|
21 2S 0.00000 -0.09691 -0.27752 0.04763 0.00000
|
|
22 3S 0.00000 0.16198 0.47201 -0.07566 0.00000
|
|
23 4S 0.00000 0.13364 0.51065 -0.12469 0.00000
|
|
24 5PX 0.00000 0.00260 -0.00101 -0.06260 0.00000
|
|
25 5PY 0.00000 -0.04441 0.00676 -0.07255 0.00000
|
|
26 5PZ 0.99986 0.00000 0.00000 0.00000 -0.13209
|
|
27 6PX 0.00000 -0.00565 0.00282 0.14775 0.00000
|
|
28 6PY 0.00000 0.09219 -0.01597 0.16816 0.00000
|
|
29 6PZ -0.00001 0.00000 0.00000 0.00000 0.31643
|
|
30 7PX 0.00000 -0.00517 -0.00194 0.09209 0.00000
|
|
31 7PY 0.00000 0.01679 -0.01261 0.07870 0.00000
|
|
32 7PZ 0.00155 0.00000 0.00000 0.00000 0.21137
|
|
33 8D 0 0.00000 -0.01679 -0.00217 -0.01414 0.00000
|
|
34 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00249
|
|
35 8D-1 0.00034 0.00000 0.00000 0.00000 0.03518
|
|
36 8D+2 0.00000 -0.02778 -0.00201 -0.03026 0.00000
|
|
37 8D-2 0.00000 -0.00474 0.00127 0.02828 0.00000
|
|
11 12 13 14 15
|
|
O O O V V
|
|
Eigenvalues -- -0.59203 -0.46608 -0.44235 0.10482 0.20551
|
|
1 1 O 1S -0.04081 0.02357 0.00000 -0.07599 0.03128
|
|
2 2S 0.10709 -0.05290 0.00000 0.11078 -0.01317
|
|
3 3S 0.13052 -0.11820 0.00000 0.69742 -0.46865
|
|
4 4PX 0.17569 -0.19911 0.00000 -0.09840 0.20506
|
|
5 4PY 0.40724 -0.07426 0.00000 -0.34119 -0.24924
|
|
6 4PZ 0.00000 0.00000 -0.36313 0.00000 0.00000
|
|
7 5PX 0.14699 -0.14420 0.00000 -0.16609 0.41641
|
|
8 5PY 0.30213 -0.06980 0.00000 -0.43062 -0.46140
|
|
9 5PZ 0.00000 0.00000 -0.30018 0.00000 0.00000
|
|
10 6D 0 0.01447 -0.00647 0.00000 -0.00277 0.00714
|
|
11 6D+1 0.00000 0.00000 0.00842 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00161 0.00000 0.00000
|
|
13 6D+2 0.01387 0.00450 0.00000 0.00631 -0.00791
|
|
14 6D-2 -0.01544 -0.00532 0.00000 0.00843 0.00384
|
|
15 2 H 1S 0.00160 0.13469 0.00000 -0.05622 0.08534
|
|
16 2S 0.03399 0.03076 0.00000 -0.51139 1.41169
|
|
17 3PX 0.00903 0.00977 0.00000 -0.01591 0.02138
|
|
18 3PY 0.01791 -0.00281 0.00000 -0.01701 -0.01143
|
|
19 3PZ 0.00000 0.00000 -0.01768 0.00000 0.00000
|
|
20 3 Cl 1S 0.01383 0.00051 0.00000 -0.01634 -0.01663
|
|
21 2S -0.05426 0.00339 0.00000 0.06458 0.06708
|
|
22 3S 0.08217 0.01121 0.00000 -0.10149 -0.10337
|
|
23 4S 0.18225 -0.03210 0.00000 -0.24846 -0.38349
|
|
24 5PX -0.06195 -0.25707 0.00000 0.00121 -0.01214
|
|
25 5PY 0.16906 -0.02577 0.00000 0.16694 0.07283
|
|
26 5PZ 0.00000 0.00000 -0.23837 0.00000 0.00000
|
|
27 6PX 0.14775 0.63348 0.00000 -0.00156 0.03258
|
|
28 6PY -0.39842 0.06308 0.00000 -0.40004 -0.16619
|
|
29 6PZ 0.00000 0.00000 0.59096 0.00000 0.00000
|
|
30 7PX 0.10863 0.47287 0.00000 -0.02074 0.05271
|
|
31 7PY -0.20535 0.02379 0.00000 -0.64432 -0.53367
|
|
32 7PZ 0.00000 0.00000 0.44549 0.00000 0.00000
|
|
33 8D 0 0.03235 -0.00168 0.00000 -0.04587 -0.02930
|
|
34 8D+1 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 -0.02033 0.00000 0.00000
|
|
36 8D+2 0.05233 -0.00679 0.00000 -0.08756 -0.02854
|
|
37 8D-2 0.01803 -0.00647 0.00000 -0.00396 0.00958
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.69967 0.74699 0.74758 0.77091 0.82131
|
|
1 1 O 1S 0.01267 0.00000 0.00336 0.02974 0.00905
|
|
2 2S 0.07254 0.00000 -0.02436 -0.18775 -0.00461
|
|
3 3S -0.50827 0.00000 -0.05941 0.33076 -0.20364
|
|
4 4PX 0.05122 0.00000 -0.03594 0.23746 -0.09271
|
|
5 4PY -0.18602 0.00000 -0.06151 0.06129 0.03746
|
|
6 4PZ 0.00000 -0.06250 0.00000 0.00000 0.00000
|
|
7 5PX 0.17851 0.00000 -0.17574 0.17823 0.25129
|
|
8 5PY 0.18962 0.00000 0.06557 -0.25199 0.01403
|
|
9 5PZ 0.00000 -0.10633 0.00000 0.00000 0.00000
|
|
10 6D 0 0.01505 0.00000 0.00754 -0.06598 0.01808
|
|
11 6D+1 0.00000 0.00109 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.01161 0.00000 0.00000 0.00000
|
|
13 6D+2 0.06686 0.00000 -0.00056 0.04703 0.04006
|
|
14 6D-2 -0.01160 0.00000 0.01831 -0.06264 -0.01067
|
|
15 2 H 1S 0.49731 0.00000 -0.18927 1.03021 0.33702
|
|
16 2S -0.46135 0.00000 0.22891 -0.59864 -0.29627
|
|
17 3PX -0.05782 0.00000 0.01823 -0.21546 0.03962
|
|
18 3PY -0.06225 0.00000 0.00617 0.14912 -0.06732
|
|
19 3PZ 0.00000 0.02425 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00437 0.00000 -0.00855 0.02604 -0.10230
|
|
21 2S -0.03654 0.00000 -0.01388 0.05833 -0.22429
|
|
22 3S 0.00340 0.00000 -0.12665 0.40914 -1.61173
|
|
23 4S 0.25090 0.00000 0.12240 -0.47480 1.76999
|
|
24 5PX 0.00654 0.00000 0.28589 0.07089 0.00636
|
|
25 5PY 0.27105 0.00000 0.01985 -0.09813 -0.05045
|
|
26 5PZ 0.00000 0.29455 0.00000 0.00000 0.00000
|
|
27 6PX -0.01681 0.00000 -1.15578 -0.26733 -0.01850
|
|
28 6PY -1.07869 0.00000 -0.07259 0.38174 0.17481
|
|
29 6PZ 0.00000 -1.18558 0.00000 0.00000 0.00000
|
|
30 7PX -0.06178 0.00000 1.22897 0.16153 -0.05239
|
|
31 7PY 1.34331 0.00000 0.07227 -0.48818 -0.00863
|
|
32 7PZ 0.00000 1.22134 0.00000 0.00000 0.00000
|
|
33 8D 0 0.04877 0.00000 -0.00110 -0.05725 0.15048
|
|
34 8D+1 0.00000 -0.00242 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 -0.12582 0.00000 0.00000 0.00000
|
|
36 8D+2 0.11771 0.00000 -0.00523 -0.04060 0.31802
|
|
37 8D-2 0.09869 0.00000 -0.18610 0.33727 0.17788
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.91777 0.91932 0.95633 0.95864 1.20923
|
|
1 1 O 1S 0.00000 0.00619 -0.00005 0.00000 0.07918
|
|
2 2S 0.00000 0.04402 -0.03321 0.00000 -0.54017
|
|
3 3S 0.00000 -0.35424 0.09967 0.00000 -0.05676
|
|
4 4PX 0.00000 -0.49167 0.07108 0.00000 -0.23979
|
|
5 4PY 0.00000 -0.10221 -0.02124 0.00000 -0.09967
|
|
6 4PZ -0.41667 0.00000 0.00000 -0.00041 0.00000
|
|
7 5PX 0.00000 0.41538 -0.14216 0.00000 0.49547
|
|
8 5PY 0.00000 0.04241 0.01499 0.00000 0.83159
|
|
9 5PZ 0.30198 0.00000 0.00000 0.01644 0.00000
|
|
10 6D 0 0.00000 0.02795 0.00755 0.00000 -0.04157
|
|
11 6D+1 0.00468 0.00000 0.00000 0.01629 0.00000
|
|
12 6D-1 -0.06188 0.00000 0.00000 -0.00108 0.00000
|
|
13 6D+2 0.00000 -0.05756 0.00795 0.00000 -0.01180
|
|
14 6D-2 0.00000 -0.02666 -0.00702 0.00000 0.02371
|
|
15 2 H 1S 0.00000 -0.26508 -0.01849 0.00000 0.43253
|
|
16 2S 0.00000 0.58912 -0.08102 0.00000 -0.52999
|
|
17 3PX 0.00000 0.27946 -0.06478 0.00000 -0.02959
|
|
18 3PY 0.00000 0.08493 0.06840 0.00000 -0.15948
|
|
19 3PZ -0.06120 0.00000 0.00000 -0.04069 0.00000
|
|
20 3 Cl 1S 0.00000 0.01442 -0.00618 0.00000 -0.03827
|
|
21 2S 0.00000 0.03623 -0.01450 0.00000 -0.15833
|
|
22 3S 0.00000 0.23535 -0.09927 0.00000 -0.71052
|
|
23 4S 0.00000 -0.28612 0.11345 0.00000 1.23299
|
|
24 5PX 0.00000 0.03630 -0.00207 0.00000 -0.01836
|
|
25 5PY 0.00000 0.01172 0.00531 0.00000 0.01140
|
|
26 5PZ 0.03499 0.00000 0.00000 0.00093 0.00000
|
|
27 6PX 0.00000 -0.14391 0.00959 0.00000 0.09044
|
|
28 6PY 0.00000 -0.03685 -0.02375 0.00000 -0.06769
|
|
29 6PZ -0.13515 0.00000 0.00000 -0.00478 0.00000
|
|
30 7PX 0.00000 0.12286 -0.00091 0.00000 -0.23434
|
|
31 7PY 0.00000 0.02037 0.03173 0.00000 0.66368
|
|
32 7PZ 0.07967 0.00000 0.00000 0.00576 0.00000
|
|
33 8D 0 0.00000 -0.01826 0.86968 0.00000 -0.38840
|
|
34 8D+1 -0.01727 0.00000 0.00000 0.99834 0.00000
|
|
35 8D-1 0.87815 0.00000 0.00000 0.01205 0.00000
|
|
36 8D+2 0.00000 -0.16913 -0.47104 0.00000 -0.71529
|
|
37 8D-2 0.00000 0.71361 -0.00098 0.00000 -0.25687
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.24542 1.31557 1.33211 1.54188 1.63721
|
|
1 1 O 1S 0.00000 0.00292 0.00310 0.00000 0.00442
|
|
2 2S 0.00000 0.15179 -0.12933 0.00000 0.35851
|
|
3 3S 0.00000 -0.50464 0.17991 0.00000 -0.81440
|
|
4 4PX 0.00000 -0.41167 -0.33244 0.00000 -0.06915
|
|
5 4PY 0.00000 0.56998 -0.73952 0.00000 0.11375
|
|
6 4PZ -0.85473 0.00000 0.00000 0.13219 0.00000
|
|
7 5PX 0.00000 1.30962 0.74494 0.00000 0.44770
|
|
8 5PY 0.00000 -1.10858 0.51941 0.00000 -0.54753
|
|
9 5PZ 1.00472 0.00000 0.00000 -0.63395 0.00000
|
|
10 6D 0 0.00000 0.00526 -0.03026 0.00000 -0.00453
|
|
11 6D+1 -0.01354 0.00000 0.00000 -0.15136 0.00000
|
|
12 6D-1 0.06146 0.00000 0.00000 0.00114 0.00000
|
|
13 6D+2 0.00000 0.04184 0.00949 0.00000 -0.01924
|
|
14 6D-2 0.00000 0.05117 0.02606 0.00000 -0.11974
|
|
15 2 H 1S 0.00000 0.65368 0.41380 0.00000 0.39984
|
|
16 2S 0.00000 0.70452 -0.03924 0.00000 0.13235
|
|
17 3PX 0.00000 0.28508 0.07602 0.00000 0.37852
|
|
18 3PY 0.00000 -0.30200 0.03817 0.00000 0.88617
|
|
19 3PZ 0.19108 0.00000 0.00000 1.00055 0.00000
|
|
20 3 Cl 1S 0.00000 0.03217 0.02919 0.00000 -0.01879
|
|
21 2S 0.00000 0.13314 0.07701 0.00000 -0.05210
|
|
22 3S 0.00000 0.59370 0.48852 0.00000 -0.31777
|
|
23 4S 0.00000 -1.13733 -0.41301 0.00000 0.25473
|
|
24 5PX 0.00000 0.01962 -0.01140 0.00000 -0.01782
|
|
25 5PY 0.00000 -0.01933 -0.06783 0.00000 0.04520
|
|
26 5PZ -0.02614 0.00000 0.00000 -0.00296 0.00000
|
|
27 6PX 0.00000 -0.07315 0.06529 0.00000 0.10551
|
|
28 6PY 0.00000 0.05860 0.35936 0.00000 -0.23771
|
|
29 6PZ 0.13216 0.00000 0.00000 -0.00215 0.00000
|
|
30 7PX 0.00000 -0.05835 -0.21614 0.00000 -0.25057
|
|
31 7PY 0.00000 -0.60443 -0.37736 0.00000 0.24386
|
|
32 7PZ -0.33712 0.00000 0.00000 0.12293 0.00000
|
|
33 8D 0 0.00000 0.17064 0.23982 0.00000 -0.07919
|
|
34 8D+1 0.01468 0.00000 0.00000 0.05104 0.00000
|
|
35 8D-1 -0.43711 0.00000 0.00000 0.20850 0.00000
|
|
36 8D+2 0.00000 0.07696 0.37730 0.00000 -0.06338
|
|
37 8D-2 0.00000 -0.30271 -0.30934 0.00000 -0.32339
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 2.02187 2.38979 2.95231 3.21758 3.24223
|
|
1 1 O 1S -0.00789 0.03570 0.00000 -0.01492 0.00000
|
|
2 2S -1.64286 -0.50879 0.00000 -0.41656 0.00000
|
|
3 3S 2.83234 -0.46478 0.00000 0.80431 0.00000
|
|
4 4PX -0.10599 0.73901 0.00000 0.00796 0.00000
|
|
5 4PY 0.26677 -0.15958 0.00000 0.13431 0.00000
|
|
6 4PZ 0.00000 0.00000 0.05428 0.00000 0.01747
|
|
7 5PX -0.44167 0.09884 0.00000 -0.16538 0.00000
|
|
8 5PY -1.03301 -0.05388 0.00000 -0.65878 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.10087 0.00000 -0.22500
|
|
10 6D 0 0.23817 -0.09373 0.00000 -0.65637 0.00000
|
|
11 6D+1 0.00000 0.00000 0.17279 0.00000 1.03461
|
|
12 6D-1 0.00000 0.00000 0.98847 0.00000 -0.18649
|
|
13 6D+2 0.07160 0.11219 0.00000 -0.13401 0.00000
|
|
14 6D-2 -0.03779 -0.06730 0.00000 0.77090 0.00000
|
|
15 2 H 1S -0.62534 0.46024 0.00000 -0.18900 0.00000
|
|
16 2S -0.19167 0.36241 0.00000 0.07265 0.00000
|
|
17 3PX -0.16991 1.24280 0.00000 0.06143 0.00000
|
|
18 3PY 0.35372 -0.31512 0.00000 0.43147 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00804 0.00000 0.54221
|
|
20 3 Cl 1S 0.01334 0.00811 0.00000 -0.00118 0.00000
|
|
21 2S 0.15686 0.02540 0.00000 0.07068 0.00000
|
|
22 3S 0.38355 0.14124 0.00000 0.08319 0.00000
|
|
23 4S -1.20644 -0.18798 0.00000 -0.52568 0.00000
|
|
24 5PX -0.01243 0.00347 0.00000 -0.00938 0.00000
|
|
25 5PY 0.05883 -0.01692 0.00000 0.06246 0.00000
|
|
26 5PZ 0.00000 0.00000 -0.00422 0.00000 -0.00104
|
|
27 6PX 0.05782 -0.02288 0.00000 0.02535 0.00000
|
|
28 6PY -0.25623 0.08073 0.00000 -0.25326 0.00000
|
|
29 6PZ 0.00000 0.00000 -0.01056 0.00000 0.00510
|
|
30 7PX -0.04044 0.06272 0.00000 0.03787 0.00000
|
|
31 7PY -0.75204 -0.11032 0.00000 -0.27845 0.00000
|
|
32 7PZ 0.00000 0.00000 0.10671 0.00000 0.02012
|
|
33 8D 0 0.20807 0.01570 0.00000 0.15199 0.00000
|
|
34 8D+1 0.00000 0.00000 -0.00471 0.00000 -0.01851
|
|
35 8D-1 0.00000 0.00000 0.18839 0.00000 0.01264
|
|
36 8D+2 0.44652 -0.03764 0.00000 0.26478 0.00000
|
|
37 8D-2 0.02126 0.02804 0.00000 0.11752 0.00000
|
|
36 37
|
|
V V
|
|
Eigenvalues -- 3.27467 3.97949
|
|
1 1 O 1S -0.01723 0.04250
|
|
2 2S -0.39857 0.12175
|
|
3 3S 0.86777 -1.49331
|
|
4 4PX -0.07302 0.38823
|
|
5 4PY 0.10522 -0.07809
|
|
6 4PZ 0.00000 0.00000
|
|
7 5PX -0.04012 1.06702
|
|
8 5PY -0.35798 -0.26623
|
|
9 5PZ 0.00000 0.00000
|
|
10 6D 0 -0.54562 0.63866
|
|
11 6D+1 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 -0.63003 -1.00575
|
|
14 6D-2 -0.63272 0.41253
|
|
15 2 H 1S -0.20616 1.62757
|
|
16 2S 0.04759 0.31296
|
|
17 3PX -0.16543 1.07202
|
|
18 3PY -0.28508 -0.24531
|
|
19 3PZ 0.00000 0.00000
|
|
20 3 Cl 1S 0.00298 0.00287
|
|
21 2S 0.09275 0.01819
|
|
22 3S 0.17335 0.06824
|
|
23 4S -0.57023 -0.10178
|
|
24 5PX 0.00726 0.00628
|
|
25 5PY 0.06090 0.00314
|
|
26 5PZ 0.00000 0.00000
|
|
27 6PX -0.02155 -0.03164
|
|
28 6PY -0.19953 0.01927
|
|
29 6PZ 0.00000 0.00000
|
|
30 7PX 0.00456 -0.05530
|
|
31 7PY -0.33353 -0.04931
|
|
32 7PZ 0.00000 0.00000
|
|
33 8D 0 0.19337 0.02841
|
|
34 8D+1 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000
|
|
36 8D+2 0.31511 0.02763
|
|
37 8D-2 -0.06704 -0.06732
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04441
|
|
2 2S -0.09237 0.23202
|
|
3 3S -0.12313 0.25708 0.30919
|
|
4 4PX -0.01950 0.04183 0.12654 0.29907
|
|
5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836
|
|
8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00101 -0.00092 -0.00412 -0.01009 0.01016
|
|
14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560
|
|
15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322
|
|
16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148
|
|
17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947
|
|
18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410
|
|
21 2S -0.00226 0.00596 0.01582 0.00011 0.01205
|
|
22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672
|
|
23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968
|
|
24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169
|
|
25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541
|
|
28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187
|
|
31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714
|
|
37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435
|
|
6 7 8 9 10
|
|
6 4PZ 0.42840
|
|
7 5PX 0.00000 0.10568
|
|
8 5PY 0.00000 0.03649 0.10594
|
|
9 5PZ 0.32149 0.00000 0.00000 0.24237
|
|
10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036
|
|
11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000
|
|
12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000
|
|
13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014
|
|
14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024
|
|
15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346
|
|
16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002
|
|
17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033
|
|
18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042
|
|
19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000
|
|
20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045
|
|
21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157
|
|
22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228
|
|
23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072
|
|
24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044
|
|
25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250
|
|
26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000
|
|
27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119
|
|
28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603
|
|
29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000
|
|
30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098
|
|
31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282
|
|
32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000
|
|
33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055
|
|
34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000
|
|
35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000
|
|
36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088
|
|
37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048
|
|
11 12 13 14 15
|
|
11 6D+1 0.00024
|
|
12 6D-1 0.00019 0.00024
|
|
13 6D+2 0.00000 0.00000 0.00096
|
|
14 6D-2 0.00000 0.00000 -0.00014 0.00031
|
|
15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343
|
|
16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842
|
|
17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435
|
|
18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749
|
|
19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133
|
|
21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479
|
|
22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753
|
|
23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612
|
|
24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252
|
|
25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359
|
|
26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000
|
|
27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312
|
|
28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276
|
|
29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000
|
|
30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139
|
|
31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987
|
|
32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219
|
|
34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000
|
|
35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525
|
|
37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159
|
|
16 17 18 19 20
|
|
16 2S 0.00653
|
|
17 3PX 0.00356 0.00360
|
|
18 3PY -0.00051 -0.00086 0.00065
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00093
|
|
20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793
|
|
21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993
|
|
22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409
|
|
23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957
|
|
24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022
|
|
25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000
|
|
27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061
|
|
28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662
|
|
29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000
|
|
30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026
|
|
31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406
|
|
32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000
|
|
33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003
|
|
34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000
|
|
36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024
|
|
37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013
|
|
21 22 23 24 25
|
|
21 2S 1.16608
|
|
22 3S -0.11870 0.26284
|
|
23 4S -0.18119 0.28638 0.32853
|
|
24 5PX -0.00040 -0.00331 0.00451 1.07355
|
|
25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186
|
|
28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027
|
|
31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205
|
|
37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135
|
|
26 27 28 29 30
|
|
26 5PZ 1.07399
|
|
27 6PX 0.00000 0.44500
|
|
28 6PY 0.00000 0.00537 0.19976
|
|
29 6PZ -0.18267 0.00000 0.00000 0.44936
|
|
30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392
|
|
31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387
|
|
32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000
|
|
33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151
|
|
34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000
|
|
35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000
|
|
36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017
|
|
37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153
|
|
31 32 33 34 35
|
|
31 7PY 0.04937
|
|
32 7PZ 0.00000 0.24314
|
|
33 8D 0 -0.00805 0.00000 0.00154
|
|
34 8D+1 0.00000 -0.00159 0.00000 0.00001
|
|
35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165
|
|
36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000
|
|
37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000
|
|
36 37
|
|
36 8D+2 0.00448
|
|
37 8D-2 0.00026 0.00119
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.04441
|
|
2 2S -0.09237 0.23202
|
|
3 3S -0.12313 0.25708 0.30919
|
|
4 4PX -0.01950 0.04183 0.12654 0.29907
|
|
5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836
|
|
8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00101 -0.00092 -0.00412 -0.01009 0.01016
|
|
14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560
|
|
15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322
|
|
16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148
|
|
17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947
|
|
18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410
|
|
21 2S -0.00226 0.00596 0.01582 0.00011 0.01205
|
|
22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672
|
|
23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968
|
|
24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169
|
|
25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541
|
|
28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187
|
|
31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714
|
|
37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435
|
|
6 7 8 9 10
|
|
6 4PZ 0.42840
|
|
7 5PX 0.00000 0.10568
|
|
8 5PY 0.00000 0.03649 0.10594
|
|
9 5PZ 0.32149 0.00000 0.00000 0.24237
|
|
10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036
|
|
11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000
|
|
12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000
|
|
13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014
|
|
14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024
|
|
15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346
|
|
16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002
|
|
17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033
|
|
18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042
|
|
19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000
|
|
20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045
|
|
21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157
|
|
22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228
|
|
23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072
|
|
24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044
|
|
25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250
|
|
26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000
|
|
27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119
|
|
28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603
|
|
29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000
|
|
30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098
|
|
31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282
|
|
32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000
|
|
33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055
|
|
34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000
|
|
35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000
|
|
36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088
|
|
37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048
|
|
11 12 13 14 15
|
|
11 6D+1 0.00024
|
|
12 6D-1 0.00019 0.00024
|
|
13 6D+2 0.00000 0.00000 0.00096
|
|
14 6D-2 0.00000 0.00000 -0.00014 0.00031
|
|
15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343
|
|
16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842
|
|
17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435
|
|
18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749
|
|
19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133
|
|
21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479
|
|
22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753
|
|
23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612
|
|
24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252
|
|
25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359
|
|
26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000
|
|
27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312
|
|
28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276
|
|
29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000
|
|
30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139
|
|
31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987
|
|
32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219
|
|
34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000
|
|
35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525
|
|
37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159
|
|
16 17 18 19 20
|
|
16 2S 0.00653
|
|
17 3PX 0.00356 0.00360
|
|
18 3PY -0.00051 -0.00086 0.00065
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00093
|
|
20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793
|
|
21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993
|
|
22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409
|
|
23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957
|
|
24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022
|
|
25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000
|
|
27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061
|
|
28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662
|
|
29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000
|
|
30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026
|
|
31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406
|
|
32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000
|
|
33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003
|
|
34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000
|
|
36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024
|
|
37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013
|
|
21 22 23 24 25
|
|
21 2S 1.16608
|
|
22 3S -0.11870 0.26284
|
|
23 4S -0.18119 0.28638 0.32853
|
|
24 5PX -0.00040 -0.00331 0.00451 1.07355
|
|
25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186
|
|
28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027
|
|
31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205
|
|
37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135
|
|
26 27 28 29 30
|
|
26 5PZ 1.07399
|
|
27 6PX 0.00000 0.44500
|
|
28 6PY 0.00000 0.00537 0.19976
|
|
29 6PZ -0.18267 0.00000 0.00000 0.44936
|
|
30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392
|
|
31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387
|
|
32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000
|
|
33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151
|
|
34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000
|
|
35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000
|
|
36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017
|
|
37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153
|
|
31 32 33 34 35
|
|
31 7PY 0.04937
|
|
32 7PZ 0.00000 0.24314
|
|
33 8D 0 -0.00805 0.00000 0.00154
|
|
34 8D+1 0.00000 -0.00159 0.00000 0.00001
|
|
35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165
|
|
36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000
|
|
37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000
|
|
36 37
|
|
36 8D+2 0.00448
|
|
37 8D-2 0.00026 0.00119
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.08882
|
|
2 2S -0.04160 0.46403
|
|
3 3S -0.04527 0.40733 0.61837
|
|
4 4PX 0.00000 0.00000 0.00000 0.59813
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41187
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.17380 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.14675
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00223 0.02910 -0.00673 0.11254 0.00517
|
|
16 2S 0.00025 -0.00194 -0.01708 0.00656 0.00099
|
|
17 3PX -0.00148 0.01282 0.00679 0.01634 0.00227
|
|
18 3PY -0.00002 0.00009 -0.00039 0.00280 0.00185
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
21 2S 0.00000 0.00000 0.00074 0.00000 -0.00002
|
|
22 3S 0.00002 -0.00077 -0.00863 0.00000 0.00262
|
|
23 4S 0.00045 -0.00554 -0.02481 0.00000 -0.00373
|
|
24 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PY 0.00000 -0.00002 -0.00048 0.00000 -0.00037
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00000 0.00000 0.00000 -0.00092 0.00000
|
|
28 6PY -0.00011 0.00189 0.00989 0.00000 0.03792
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00000 0.00000 0.00000 -0.00459 0.00000
|
|
31 7PY 0.00018 -0.00358 -0.00034 0.00000 0.02671
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 -0.00003 0.00053 0.00107 0.00000 0.00244
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 -0.00008 0.00169 0.00360 0.00000 0.00713
|
|
37 8D-2 0.00000 0.00000 0.00000 0.00156 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.85680
|
|
7 5PX 0.00000 0.21136
|
|
8 5PY 0.00000 0.00000 0.21188
|
|
9 5PZ 0.32231 0.00000 0.00000 0.48474
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.13081 0.00458 0.00000 0.00079
|
|
16 2S 0.00000 0.01223 0.00230 0.00000 0.00000
|
|
17 3PX 0.00000 0.00225 0.00109 0.00000 0.00006
|
|
18 3PY 0.00000 0.00152 0.00340 0.00000 0.00002
|
|
19 3PZ 0.00757 0.00000 0.00000 0.01159 0.00000
|
|
20 3 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
21 2S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
22 3S 0.00000 0.00000 0.00300 0.00000 0.00015
|
|
23 4S 0.00000 0.00000 -0.02589 0.00000 0.00004
|
|
24 5PX 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
25 5PY 0.00000 0.00000 -0.00580 0.00000 -0.00001
|
|
26 5PZ 0.00001 0.00000 0.00000 0.00046 0.00000
|
|
27 6PX 0.00000 -0.00792 0.00000 0.00000 0.00000
|
|
28 6PY 0.00000 0.00000 0.09623 0.00000 0.00070
|
|
29 6PZ -0.00129 0.00000 0.00000 -0.01316 0.00000
|
|
30 7PX 0.00000 -0.01843 0.00000 0.00000 0.00000
|
|
31 7PY 0.00000 0.00000 0.04923 0.00000 0.00010
|
|
32 7PZ -0.00677 0.00000 0.00000 -0.03250 0.00000
|
|
33 8D 0 0.00000 0.00000 0.00237 0.00000 0.00006
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00228 0.00000 0.00000 0.00727 0.00000
|
|
36 8D+2 0.00000 0.00000 0.00691 0.00000 0.00012
|
|
37 8D-2 0.00000 0.00393 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00047
|
|
12 6D-1 0.00000 0.00048
|
|
13 6D+2 0.00000 0.00000 0.00192
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00063
|
|
15 2 H 1S 0.00000 0.00000 0.00349 -0.00017 0.36687
|
|
16 2S 0.00000 0.00000 0.00009 0.00001 0.03892
|
|
17 3PX 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00004 0.00018 0.00000
|
|
19 3PZ 0.00029 -0.00005 0.00000 0.00000 0.00000
|
|
20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 2S 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
22 3S 0.00000 0.00000 0.00043 0.00000 -0.00028
|
|
23 4S 0.00000 0.00000 0.00019 0.00000 -0.00104
|
|
24 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
25 5PY 0.00000 0.00000 -0.00003 0.00000 0.00003
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00000 0.00000 0.00000 0.00045 -0.00112
|
|
28 6PY 0.00000 0.00000 0.00189 0.00000 -0.00224
|
|
29 6PZ 0.00000 0.00041 0.00000 0.00000 0.00000
|
|
30 7PX 0.00000 0.00000 0.00000 0.00062 -0.00715
|
|
31 7PY 0.00000 0.00000 0.00029 0.00000 -0.00917
|
|
32 7PZ 0.00000 0.00052 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00000 0.00000 0.00012 0.00000 -0.00011
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00000 0.00000 0.00040 0.00000 -0.00029
|
|
37 8D-2 0.00000 0.00000 0.00000 0.00008 0.00083
|
|
16 17 18 19 20
|
|
16 2S 0.01305
|
|
17 3PX 0.00000 0.00719
|
|
18 3PY 0.00000 0.00000 0.00130
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00186
|
|
20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17585
|
|
21 2S 0.00002 0.00000 0.00000 0.00000 -0.17676
|
|
22 3S 0.00047 -0.00003 0.00000 0.00000 -0.00358
|
|
23 4S 0.00356 -0.00007 -0.00024 0.00000 0.00459
|
|
24 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
25 5PY 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX -0.00182 -0.00001 0.00015 0.00000 0.00000
|
|
28 6PY -0.00555 -0.00028 0.00045 0.00000 0.00000
|
|
29 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
30 7PX -0.00480 0.00003 0.00043 0.00000 0.00000
|
|
31 7PY -0.00889 -0.00082 0.00081 0.00000 0.00000
|
|
32 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
33 8D 0 -0.00016 -0.00001 0.00004 0.00000 0.00000
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
36 8D+2 -0.00030 -0.00004 0.00005 0.00000 0.00000
|
|
37 8D-2 0.00016 0.00004 0.00009 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 2S 2.33217
|
|
22 3S -0.03929 0.52569
|
|
23 4S -0.11146 0.48316 0.65705
|
|
24 5PX 0.00000 0.00000 0.00000 2.14709
|
|
25 5PY 0.00000 0.00000 0.00000 0.00000 2.06876
|
|
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PX 0.00000 0.00000 0.00000 -0.12331 0.00000
|
|
28 6PY 0.00000 0.00000 0.00000 0.00000 -0.05605
|
|
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PX 0.00000 0.00000 0.00000 -0.02373 0.00000
|
|
31 7PY 0.00000 0.00000 0.00000 0.00000 -0.00741
|
|
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 5PZ 2.14799
|
|
27 6PX 0.00000 0.89001
|
|
28 6PY 0.00000 0.00000 0.39952
|
|
29 6PZ -0.12429 0.00000 0.00000 0.89872
|
|
30 7PX 0.00000 0.40784 0.00000 0.00000 0.48784
|
|
31 7PY 0.00000 0.00000 0.12177 0.00000 0.00000
|
|
32 7PZ -0.02374 0.00000 0.00000 0.40897 0.00000
|
|
33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PY 0.09874
|
|
32 7PZ 0.00000 0.48628
|
|
33 8D 0 0.00000 0.00000 0.00307
|
|
34 8D+1 0.00000 0.00000 0.00000 0.00002
|
|
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00330
|
|
36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37
|
|
36 8D+2 0.00895
|
|
37 8D-2 0.00000 0.00238
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.99890 0.99945 0.99945 0.00000
|
|
2 2S 0.86405 0.43202 0.43202 0.00000
|
|
3 3S 0.94405 0.47203 0.47203 0.00000
|
|
4 4PX 0.90622 0.45311 0.45311 0.00000
|
|
5 4PY 0.64160 0.32080 0.32080 0.00000
|
|
6 4PZ 1.18090 0.59045 0.59045 0.00000
|
|
7 5PX 0.50983 0.25491 0.25491 0.00000
|
|
8 5PY 0.49610 0.24805 0.24805 0.00000
|
|
9 5PZ 0.78072 0.39036 0.39036 0.00000
|
|
10 6D 0 0.00272 0.00136 0.00136 0.00000
|
|
11 6D+1 0.00076 0.00038 0.00038 0.00000
|
|
12 6D-1 0.00146 0.00073 0.00073 0.00000
|
|
13 6D+2 0.00910 0.00455 0.00455 0.00000
|
|
14 6D-2 0.00180 0.00090 0.00090 0.00000
|
|
15 2 H 1S 0.66263 0.33132 0.33132 0.00000
|
|
16 2S 0.03837 0.01919 0.01919 0.00000
|
|
17 3PX 0.04642 0.02321 0.02321 0.00000
|
|
18 3PY 0.01255 0.00627 0.00627 0.00000
|
|
19 3PZ 0.02095 0.01048 0.01048 0.00000
|
|
20 3 Cl 1S 2.00009 1.00005 1.00005 0.00000
|
|
21 2S 2.00543 1.00271 1.00271 0.00000
|
|
22 3S 0.96295 0.48147 0.48147 0.00000
|
|
23 4S 0.97626 0.48813 0.48813 0.00000
|
|
24 5PX 2.00042 1.00021 1.00021 0.00000
|
|
25 5PY 1.99885 0.99942 0.99942 0.00000
|
|
26 5PZ 2.00043 1.00021 1.00021 0.00000
|
|
27 6PX 1.16335 0.58168 0.58168 0.00000
|
|
28 6PY 0.60603 0.30301 0.30301 0.00000
|
|
29 6PZ 1.16934 0.58467 0.58467 0.00000
|
|
30 7PX 0.83806 0.41903 0.41903 0.00000
|
|
31 7PY 0.26763 0.13381 0.13381 0.00000
|
|
32 7PZ 0.83244 0.41622 0.41622 0.00000
|
|
33 8D 0 0.00938 0.00469 0.00469 0.00000
|
|
34 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
35 8D-1 0.01298 0.00649 0.00649 0.00000
|
|
36 8D+2 0.02813 0.01406 0.01406 0.00000
|
|
37 8D-2 0.00906 0.00453 0.00453 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 O 7.876858 0.350093 0.111261
|
|
2 H 0.350093 0.468116 -0.037280
|
|
3 Cl 0.111261 -0.037280 16.806879
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 O 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 Cl 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.338212 0.000000
|
|
2 H 0.219071 0.000000
|
|
3 Cl 0.119141 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.119141 0.000000
|
|
3 Cl 0.119141 0.000000
|
|
Electronic spatial extent (au): <R**2>= 105.0138
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= -1.7660 Y= 0.1286 Z= 0.0000 Tot= 1.7707
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.7742 YY= -16.4970 ZZ= -19.0028
|
|
XY= -2.6627 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6505 YY= 0.9277 ZZ= -1.5782
|
|
XY= -2.6627 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= -2.5488 YYY= 0.8112 ZZZ= 0.0000 XYY= -3.7508
|
|
XXY= 3.7491 XXZ= 0.0000 XZZ= -0.2865 YZZ= 0.9406
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -17.7334 YYYY= -77.5006 ZZZZ= -18.1216 XXXY= -0.7806
|
|
XXXZ= 0.0000 YYYX= -3.5006 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.8172 XXZZ= -6.3060 YYZZ= -18.2276
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4993
|
|
N-N= 5.073237965498D+01 E-N=-1.374806527339D+03 KE= 5.348404096605D+02
|
|
Symmetry A' KE= 4.840578069955D+02
|
|
Symmetry A" KE= 5.078260266505D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.881969 137.133824
|
|
2 O -20.642911 29.205608
|
|
3 O -10.604449 21.793562
|
|
4 O -8.072683 20.619878
|
|
5 O -8.067517 20.654428
|
|
6 O -8.067298 20.655010
|
|
7 O -1.405594 2.674882
|
|
8 O -1.060175 3.109998
|
|
9 O -0.713298 2.043174
|
|
10 O -0.605678 2.195140
|
|
11 O -0.592029 2.361467
|
|
12 O -0.466081 2.432084
|
|
13 O -0.442345 2.541151
|
|
14 V 0.104823 2.233535
|
|
15 V 0.205514 1.219362
|
|
16 V 0.699670 3.036979
|
|
17 V 0.746987 3.104418
|
|
18 V 0.747578 3.042006
|
|
19 V 0.770906 2.373614
|
|
20 V 0.821310 3.176852
|
|
21 V 0.917773 2.433686
|
|
22 V 0.919318 2.599585
|
|
23 V 0.956328 2.105136
|
|
24 V 0.958641 2.097179
|
|
25 V 1.209226 2.960647
|
|
26 V 1.245419 3.346319
|
|
27 V 1.315569 2.958593
|
|
28 V 1.332114 3.696493
|
|
29 V 1.541882 2.079381
|
|
30 V 1.637208 2.379838
|
|
31 V 2.021872 3.917594
|
|
32 V 2.389791 4.325121
|
|
33 V 2.952310 4.240802
|
|
34 V 3.217578 4.632308
|
|
35 V 3.242230 4.447518
|
|
36 V 3.274672 4.727599
|
|
37 V 3.979487 5.618534
|
|
Total kinetic energy from orbitals= 5.348404096605D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1O1\LOOS\26-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl
|
|
,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-5
|
|
34.8727071\MP2=-535.2021261\MP3=-535.2168437\PUHF=-534.8727071\PMP2-0=
|
|
-535.2021261\MP4SDQ=-535.2211026\CCSD=-535.2210832\CCSD(T)=-535.228989
|
|
\RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@
|
|
|
|
|
|
Democracy is the recurrent suspicion that more than half of the people
|
|
are right more than half of the time.
|
|
-- E. B. White
|
|
Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:00:06 2019.
|