3958 lines
255 KiB
Plaintext
3958 lines
255 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
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Input=HCO.inp
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Output=HCO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192802.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192803.
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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
|
||
|
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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=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 Wed Mar 27 03:39:29 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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C
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O 1 CO
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H 1 CH 2 HCO
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Variables:
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CO 1.17621
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CH 1.1286
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HCO 124.03532
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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= 12 16 1
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AtmWgt= 12.0000000 15.9949146 1.0078250
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NucSpn= 0 0 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460
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AtZNuc= 6.0000000 8.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
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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 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.176211
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3 1 0 0.935259 0.000000 -0.631679
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 O 1.176211 0.000000
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3 H 1.128595 2.035479 0.000000
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Stoichiometry CHO(2)
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Framework group CS[SG(CHO)]
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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 6 0 0.062351 0.585200 0.000000
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2 8 0 0.062351 -0.591010 0.000000
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3 1 0 -0.872908 1.216880 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
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Leave Link 202 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 60 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.117825528522 1.105868501355 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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Atom O2 Shell 11 S 7 bf 31 - 31 0.117825528522 -1.116847539523 0.000000000000
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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|
0.1473000000D+03 0.8101055358D-01
|
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0.4755000000D+02 0.2359629851D+00
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|
0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
|
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|
Atom O2 Shell 12 S 6 bf 32 - 32 0.117825528522 -1.116847539523 0.000000000000
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0.5224000000D+03 -0.4421150084D-04
|
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 13 S 1 bf 33 - 33 0.117825528522 -1.116847539523 0.000000000000
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 14 S 1 bf 34 - 34 0.117825528522 -1.116847539523 0.000000000000
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 15 P 3 bf 35 - 37 0.117825528522 -1.116847539523 0.000000000000
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 16 P 1 bf 38 - 40 0.117825528522 -1.116847539523 0.000000000000
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 17 P 1 bf 41 - 43 0.117825528522 -1.116847539523 0.000000000000
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 44 - 48 0.117825528522 -1.116847539523 0.000000000000
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 49 - 53 0.117825528522 -1.116847539523 0.000000000000
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 20 F 1 bf 54 - 60 0.117825528522 -1.116847539523 0.000000000000
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0.1428000000D+01 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 -1.649557399306 2.299569308049 0.000000000000
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 -1.649557399306 2.299569308049 0.000000000000
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 -1.649557399306 2.299569308049 0.000000000000
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 -1.649557399306 2.299569308049 0.000000000000
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|
0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 -1.649557399306 2.299569308049 0.000000000000
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 -1.649557399306 2.299569308049 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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There are 59 symmetry adapted cartesian basis functions of A' symmetry.
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There are 26 symmetry adapted cartesian basis functions of A" symmetry.
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There are 50 symmetry adapted basis functions of A' symmetry.
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There are 24 symmetry adapted basis functions of A" symmetry.
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74 basis functions, 121 primitive gaussians, 85 cartesian basis functions
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|
8 alpha electrons 7 beta electrons
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nuclear repulsion energy 26.4883024281 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.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
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= 74 RedAO= T EigKep= 3.74D-03 NBF= 50 24
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|
NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24
|
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|
Leave Link 302 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -113.299232878099
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (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') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
||
|
(A') (A") (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 of the initial guess is 2-A'.
|
||
|
Leave Link 401 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5941853.
|
||
|
IVT= 41381 IEndB= 41381 NGot= 33554432 MDV= 29583140
|
||
|
LenX= 29583140 LenY= 29575474
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -113.232948823306
|
||
|
DIIS: error= 3.98D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -113.232948823306 IErMin= 1 ErrMin= 3.98D-02
|
||
|
ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 1.72D-01
|
||
|
IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.250 Goal= None Shift= 0.000
|
||
|
GapD= 0.250 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.78D-03 MaxDP=6.87D-02 OVMax= 8.36D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -113.258215694139 Delta-E= -0.025266870833 Rises=F Damp=T
|
||
|
DIIS: error= 2.00D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -113.258215694139 IErMin= 2 ErrMin= 2.00D-02
|
||
|
ErrMax= 2.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 1.72D-01
|
||
|
IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01
|
||
|
Coeff-Com: -0.631D+00 0.163D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.505D+00 0.150D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=2.91D-03 MaxDP=1.17D-01 DE=-2.53D-02 OVMax= 8.03D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -113.280146795916 Delta-E= -0.021931101778 Rises=F Damp=F
|
||
|
DIIS: error= 1.05D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -113.280146795916 IErMin= 3 ErrMin= 1.05D-02
|
||
|
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-03 BMatP= 3.93D-02
|
||
|
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
|
||
|
Coeff-Com: -0.387D+00 0.726D+00 0.662D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.347D+00 0.649D+00 0.697D+00
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=1.48D-03 MaxDP=3.97D-02 DE=-2.19D-02 OVMax= 4.01D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -113.286115850764 Delta-E= -0.005969054848 Rises=F Damp=F
|
||
|
DIIS: error= 1.16D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -113.286115850764 IErMin= 4 ErrMin= 1.16D-03
|
||
|
ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 8.79D-03
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
|
||
|
Coeff-Com: -0.684D-01 0.119D+00 0.148D+00 0.802D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.676D-01 0.118D+00 0.146D+00 0.804D+00
|
||
|
Gap= 0.213 Goal= None Shift= 0.000
|
||
|
RMSDP=4.07D-04 MaxDP=1.52D-02 DE=-5.97D-03 OVMax= 1.12D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -113.286461212796 Delta-E= -0.000345362032 Rises=F Damp=F
|
||
|
DIIS: error= 1.17D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -113.286461212796 IErMin= 4 ErrMin= 1.16D-03
|
||
|
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 1.53D-04
|
||
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
|
||
|
Coeff-Com: 0.419D-01-0.735D-01-0.160D+00 0.244D-01 0.117D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.414D-01-0.726D-01-0.158D+00 0.242D-01 0.117D+01
|
||
|
Gap= 0.213 Goal= None Shift= 0.000
|
||
|
RMSDP=2.11D-04 MaxDP=9.81D-03 DE=-3.45D-04 OVMax= 6.28D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -113.286623949884 Delta-E= -0.000162737089 Rises=F Damp=F
|
||
|
DIIS: error= 5.17D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -113.286623949884 IErMin= 6 ErrMin= 5.17D-04
|
||
|
ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 8.18D-05
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03
|
||
|
Coeff-Com: 0.657D-02-0.108D-01-0.368D-01 0.529D-01-0.939D-01 0.108D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.653D-02-0.108D-01-0.366D-01 0.526D-01-0.934D-01 0.108D+01
|
||
|
Gap= 0.214 Goal= None Shift= 0.000
|
||
|
RMSDP=7.45D-05 MaxDP=1.19D-03 DE=-1.63D-04 OVMax= 1.84D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -113.286668563184 Delta-E= -0.000044613300 Rises=F Damp=F
|
||
|
DIIS: error= 3.78D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -113.286668563184 IErMin= 7 ErrMin= 3.78D-04
|
||
|
ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 1.32D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03
|
||
|
Coeff-Com: 0.374D-02-0.627D-02-0.147D-01 0.184D-01-0.656D-01-0.497D+00
|
||
|
Coeff-Com: 0.156D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.373D-02-0.624D-02-0.146D-01 0.183D-01-0.653D-01-0.495D+00
|
||
|
Coeff: 0.156D+01
|
||
|
Gap= 0.214 Goal= None Shift= 0.000
|
||
|
RMSDP=8.19D-05 MaxDP=2.94D-03 DE=-4.46D-05 OVMax= 2.29D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -113.286695547006 Delta-E= -0.000026983821 Rises=F Damp=F
|
||
|
DIIS: error= 1.68D-04 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -113.286695547006 IErMin= 8 ErrMin= 1.68D-04
|
||
|
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 5.30D-06
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
|
||
|
Coeff-Com: 0.326D-02-0.589D-02-0.707D-02-0.154D-01 0.148D+00 0.326D-01
|
||
|
Coeff-Com: -0.112D+01 0.197D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.326D-02-0.588D-02-0.706D-02-0.154D-01 0.148D+00 0.326D-01
|
||
|
Coeff: -0.112D+01 0.196D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=4.63D-05 MaxDP=9.35D-04 DE=-2.70D-05 OVMax= 1.86D-03
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -113.286702397556 Delta-E= -0.000006850551 Rises=F Damp=F
|
||
|
DIIS: error= 3.02D-05 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -113.286702397556 IErMin= 9 ErrMin= 3.02D-05
|
||
|
ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 7.02D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01
|
||
|
Coeff-Com: 0.127D-01-0.478D+00 0.139D+01
|
||
|
Coeff: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01
|
||
|
Coeff: 0.127D-01-0.478D+00 0.139D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=1.62D-05 MaxDP=6.15D-04 DE=-6.85D-06 OVMax= 4.25D-04
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -113.286702628935 Delta-E= -0.000000231379 Rises=F Damp=F
|
||
|
DIIS: error= 5.80D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -113.286702628935 IErMin=10 ErrMin= 5.80D-06
|
||
|
ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.70D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02
|
||
|
Coeff-Com: 0.104D+00-0.159D+00-0.416D-01 0.111D+01
|
||
|
Coeff: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02
|
||
|
Coeff: 0.104D+00-0.159D+00-0.416D-01 0.111D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=3.81D-06 MaxDP=1.58D-04 DE=-2.31D-07 OVMax= 7.68D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -113.286702634956 Delta-E= -0.000000006021 Rises=F Damp=F
|
||
|
DIIS: error= 2.42D-06 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -113.286702634956 IErMin=11 ErrMin= 2.42D-06
|
||
|
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 2.61D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02
|
||
|
Coeff-Com: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01
|
||
|
Coeff: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02
|
||
|
Coeff: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=4.50D-07 MaxDP=1.24D-05 DE=-6.02D-09 OVMax= 1.07D-05
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -113.286702635403 Delta-E= -0.000000000447 Rises=F Damp=F
|
||
|
DIIS: error= 4.24D-07 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -113.286702635403 IErMin=12 ErrMin= 4.24D-07
|
||
|
ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.34D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03
|
||
|
Coeff-Com: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01
|
||
|
Coeff: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03
|
||
|
Coeff: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=1.09D-07 MaxDP=4.54D-06 DE=-4.47D-10 OVMax= 2.07D-06
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -113.286702635419 Delta-E= -0.000000000015 Rises=F Damp=F
|
||
|
DIIS: error= 1.19D-07 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -113.286702635419 IErMin=13 ErrMin= 1.19D-07
|
||
|
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.08D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03
|
||
|
Coeff-Com: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00
|
||
|
Coeff-Com: 0.116D+01
|
||
|
Coeff: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03
|
||
|
Coeff: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00
|
||
|
Coeff: 0.116D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=5.25D-08 MaxDP=1.80D-06 DE=-1.52D-11 OVMax= 1.34D-06
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -113.286702635424 Delta-E= -0.000000000006 Rises=F Damp=F
|
||
|
DIIS: error= 1.80D-08 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -113.286702635424 IErMin=14 ErrMin= 1.80D-08
|
||
|
ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 1.39D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04
|
||
|
Coeff-Com: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01
|
||
|
Coeff-Com: -0.249D+00 0.126D+01
|
||
|
Coeff: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04
|
||
|
Coeff: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01
|
||
|
Coeff: -0.249D+00 0.126D+01
|
||
|
Gap= 0.215 Goal= None Shift= 0.000
|
||
|
RMSDP=3.67D-09 MaxDP=1.20D-07 DE=-5.57D-12 OVMax= 9.78D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -113.286702635 A.U. after 14 cycles
|
||
|
NFock= 14 Conv=0.37D-08 -V/T= 2.0016
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.131062461223D+02 PE=-3.201252841179D+02 EE= 6.724403293214D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.99D-04
|
||
|
Largest core mixing into a valence orbital is 2.77D-05
|
||
|
Largest valence mixing into a core orbital is 2.15D-04
|
||
|
Largest core mixing into a valence orbital is 3.11D-05
|
||
|
Range of M.O.s used for correlation: 3 74
|
||
|
NBasis= 74 NAE= 8 NBE= 7 NFC= 2 NFV= 0
|
||
|
NROrb= 72 NOA= 6 NOB= 5 NVA= 66 NVB= 67
|
||
|
Singles contribution to E2= -0.3256535094D-02
|
||
|
Leave Link 801 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 6 LenV= 33224870
|
||
|
LASXX= 532743 LTotXX= 532743 LenRXX= 532743
|
||
|
LTotAB= 562680 MaxLAS= 1578960 LenRXY= 1578960
|
||
|
NonZer= 1660608 LenScr= 2949120 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 5060823
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 6.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 33224870
|
||
|
LASXX= 447341 LTotXX= 447341 LenRXX= 1315800
|
||
|
LTotAB= 395080 MaxLAS= 1315800 LenRXY= 395080
|
||
|
NonZer= 1383840 LenScr= 2621440 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 4332320
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1324163636D-01 E2= -0.4846380242D-01
|
||
|
alpha-beta T2 = 0.7811725560D-01 E2= -0.2771126247D+00
|
||
|
beta-beta T2 = 0.1476958235D-01 E2= -0.4613336588D-01
|
||
|
ANorm= 0.1052722973D+01
|
||
|
E2 = -0.3749663281D+00 EUMP2 = -0.11366166896356D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.11328670264D+03 E(PMP2)= -0.11366166896D+03
|
||
|
Leave Link 804 at Wed Mar 27 03:39:34 2019, MaxMem= 33554432 cpu: 2.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5893064.
|
||
|
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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
MP4(R+Q)= 0.52765768D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.6267520D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3672123948
|
||
|
E3= 0.25516727D-02 EROMP3= -0.11365911729D+03
|
||
|
E4(SDQ)= -0.95932928D-02 ROMP4(SDQ)= -0.11366871058D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.36704547 E(Corr)= -113.65374811
|
||
|
NORM(A)= 0.10498077D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 4.0077028D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3665522656
|
||
|
DE(Corr)= -0.36396147 E(CORR)= -113.65066411 Delta= 3.08D-03
|
||
|
NORM(A)= 0.10496065D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.1083363D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3720273812
|
||
|
DE(Corr)= -0.36726567 E(CORR)= -113.65396830 Delta=-3.30D-03
|
||
|
NORM(A)= 0.10525160D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.3202837D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3835743536
|
||
|
DE(Corr)= -0.37030178 E(CORR)= -113.65700441 Delta=-3.04D-03
|
||
|
NORM(A)= 0.10701490D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.4032169D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3798634138
|
||
|
DE(Corr)= -0.38513616 E(CORR)= -113.67183880 Delta=-1.48D-02
|
||
|
NORM(A)= 0.10633373D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.1300123D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800796582
|
||
|
DE(Corr)= -0.37966421 E(CORR)= -113.66636685 Delta= 5.47D-03
|
||
|
NORM(A)= 0.10643089D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7565190D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800473118
|
||
|
DE(Corr)= -0.38006159 E(CORR)= -113.66676422 Delta=-3.97D-04
|
||
|
NORM(A)= 0.10644428D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1186387D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800714637
|
||
|
DE(Corr)= -0.38008242 E(CORR)= -113.66678505 Delta=-2.08D-05
|
||
|
NORM(A)= 0.10644504D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 9.3459217D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800700846
|
||
|
DE(Corr)= -0.38006036 E(CORR)= -113.66676300 Delta= 2.21D-05
|
||
|
NORM(A)= 0.10644637D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 3.3991315D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800666991
|
||
|
DE(Corr)= -0.38006942 E(CORR)= -113.66677206 Delta=-9.06D-06
|
||
|
NORM(A)= 0.10644574D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.5041818D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800688582
|
||
|
DE(Corr)= -0.38006774 E(CORR)= -113.66677037 Delta= 1.68D-06
|
||
|
NORM(A)= 0.10644599D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 6.2301400D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800692509
|
||
|
DE(Corr)= -0.38006901 E(CORR)= -113.66677165 Delta=-1.28D-06
|
||
|
NORM(A)= 0.10644606D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 2.8998406D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800692840
|
||
|
DE(Corr)= -0.38006910 E(CORR)= -113.66677173 Delta=-8.25D-08
|
||
|
NORM(A)= 0.10644618D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 1.7817901D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800695611
|
||
|
DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta=-3.87D-07
|
||
|
NORM(A)= 0.10644624D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 86
|
||
|
NAB= 30 NAA= 15 NBB= 10.
|
||
|
Norm of the A-vectors is 8.6850652D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3800695248
|
||
|
DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta= 4.18D-09
|
||
|
NORM(A)= 0.10644626D+01
|
||
|
CI/CC converged in 15 iterations to DelEn= 4.18D-09 Conv= 1.00D-07 ErrA1= 8.69D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.19D-02
|
||
|
Time for triples= 34.84 seconds.
|
||
|
T4(CCSD)= -0.18970770D-01
|
||
|
T5(CCSD)= 0.17023834D-02
|
||
|
CCSD(T)= -0.11368404050D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 48.3
|
||
|
(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')
|
||
|
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') (A') (A") (A') (A') (A') (A")
|
||
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
||
|
(A') (A") (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 2-A'.
|
||
|
Alpha occ. eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645
|
||
|
Alpha occ. eigenvalues -- -0.64360 -0.57968 -0.37995
|
||
|
Alpha virt. eigenvalues -- 0.11331 0.15967 0.27057 0.40378 0.44305
|
||
|
Alpha virt. eigenvalues -- 0.46618 0.56957 0.68011 0.73313 0.74975
|
||
|
Alpha virt. eigenvalues -- 0.80376 0.84710 0.87692 0.98384 1.08557
|
||
|
Alpha virt. eigenvalues -- 1.19330 1.25851 1.33260 1.56849 1.63905
|
||
|
Alpha virt. eigenvalues -- 1.85759 1.86348 2.18049 2.20021 2.27874
|
||
|
Alpha virt. eigenvalues -- 2.32173 2.43881 2.54314 2.78265 2.87501
|
||
|
Alpha virt. eigenvalues -- 2.97145 3.00240 3.14650 3.20524 3.23669
|
||
|
Alpha virt. eigenvalues -- 3.29811 3.44173 3.50780 3.52091 3.60253
|
||
|
Alpha virt. eigenvalues -- 3.70488 3.88478 4.08006 4.09922 4.17916
|
||
|
Alpha virt. eigenvalues -- 4.50507 4.62443 4.77112 4.90227 5.03685
|
||
|
Alpha virt. eigenvalues -- 5.13722 5.54193 5.59422 5.60146 6.02244
|
||
|
Alpha virt. eigenvalues -- 6.11073 6.59790 6.64396 6.79898 6.80165
|
||
|
Alpha virt. eigenvalues -- 6.98916 7.26766 7.34573 7.50146 9.41824
|
||
|
Alpha virt. eigenvalues -- 12.73457
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645
|
||
|
1 1 C 1S 0.00009 0.97892 -0.10426 -0.14182 -0.01344
|
||
|
2 2S 0.00111 -0.00845 0.22343 0.36191 0.02514
|
||
|
3 3S 0.00015 0.04078 0.05101 0.08587 0.01117
|
||
|
4 4S -0.00100 0.00226 0.05205 0.12584 -0.07812
|
||
|
5 5PX -0.00007 -0.00075 -0.00288 -0.08588 0.10766
|
||
|
6 5PY -0.00033 -0.00078 -0.10960 0.04249 -0.18320
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00061 0.00030 -0.02429 -0.10785 0.12264
|
||
|
9 6PY -0.00208 -0.00055 -0.09261 0.06035 -0.18686
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00025 -0.00048 -0.00476 -0.03301 0.03804
|
||
|
12 7PY 0.00037 0.00026 -0.00709 0.04165 -0.01329
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.00021 -0.00062 -0.01196 -0.00787 -0.00308
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00039 -0.00057 -0.01817 0.00083 -0.01630
|
||
|
18 8D-2 0.00002 -0.00023 -0.00144 -0.00618 0.00048
|
||
|
19 9D 0 -0.00007 0.00003 -0.01471 -0.00663 0.00089
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00072 -0.00002 -0.01522 0.00656 -0.00709
|
||
|
23 9D-2 0.00031 0.00029 -0.00853 -0.00884 -0.00325
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00006 0.00008 0.00179 0.00170 -0.00042
|
||
|
26 10F-1 0.00008 0.00014 0.00275 0.00004 0.00208
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00003 0.00003 0.00091 0.00246 -0.00355
|
||
|
30 10F-3 -0.00003 0.00047 0.00952 0.00484 0.00333
|
||
|
31 2 O 1S 0.97680 -0.00052 -0.19023 0.08663 0.05284
|
||
|
32 2S -0.00896 0.00011 0.45512 -0.22627 -0.14397
|
||
|
33 3S 0.04345 0.00023 0.12318 -0.06672 -0.04444
|
||
|
34 4S 0.00225 0.00039 0.21342 -0.21964 -0.17656
|
||
|
35 5PX 0.00002 0.00003 -0.00299 -0.04002 0.09132
|
||
|
36 5PY 0.00188 0.00042 0.08269 0.14890 0.25307
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.00001 0.00003 -0.00389 -0.05134 0.11715
|
||
|
39 6PY -0.00190 -0.00002 0.10047 0.17879 0.31069
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00003 0.00027 -0.00255 -0.02003 0.06807
|
||
|
42 7PY 0.00013 0.00044 0.01115 0.09918 0.18540
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 -0.00016 0.00000 -0.00453 -0.00269 -0.00493
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 -0.00014 -0.00003 -0.00753 -0.00477 -0.00914
|
||
|
48 8D-2 -0.00001 -0.00002 -0.00022 -0.00254 0.00410
|
||
|
49 9D 0 0.00023 0.00009 -0.00815 -0.00454 -0.01217
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00056 0.00018 -0.01523 -0.01035 -0.02271
|
||
|
53 9D-2 -0.00004 0.00004 -0.00027 -0.00519 0.00970
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00001 0.00000 -0.00008 0.00020 -0.00036
|
||
|
56 10F-1 0.00007 -0.00004 -0.00276 -0.00107 -0.00269
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00002 0.00002 -0.00013 0.00143 -0.00266
|
||
|
60 10F-3 0.00007 -0.00004 -0.00405 -0.00185 -0.00446
|
||
|
61 3 H 1S 0.00006 0.00018 0.01248 0.12775 -0.10567
|
||
|
62 2S 0.00109 0.00087 -0.01895 0.18312 -0.17934
|
||
|
63 3S 0.00008 -0.00078 -0.00379 0.03595 -0.05843
|
||
|
64 4PX 0.00009 -0.00018 -0.00079 0.01033 -0.00911
|
||
|
65 4PY -0.00002 0.00011 -0.00008 -0.00712 0.00647
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00030 0.00030 -0.01423 0.01127 -0.02022
|
||
|
68 5PY -0.00034 -0.00009 0.00734 -0.00774 0.00869
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00003 0.00008 0.00108 -0.00161 0.00166
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00006 -0.00008 -0.00142 0.00074 -0.00186
|
||
|
74 6D-2 -0.00004 0.00022 0.00202 -0.00288 0.00405
|
||
|
6 7 8 9 10
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.64360 -0.57968 -0.37995 0.11331 0.15967
|
||
|
1 1 C 1S 0.00000 -0.04558 -0.07709 0.00000 0.05291
|
||
|
2 2S 0.00000 0.12643 0.23927 0.00000 -0.15639
|
||
|
3 3S 0.00000 0.02949 0.06121 0.00000 -0.03433
|
||
|
4 4S 0.00000 0.10652 0.44462 0.00000 -1.94795
|
||
|
5 5PX 0.00000 0.10120 0.22945 0.00000 0.10261
|
||
|
6 5PY 0.00000 0.10907 0.12150 0.00000 -0.06530
|
||
|
7 5PZ 0.16587 0.00000 0.00000 0.21804 0.00000
|
||
|
8 6PX 0.00000 0.13850 0.32914 0.00000 0.25434
|
||
|
9 6PY 0.00000 0.11423 0.16434 0.00000 -0.13600
|
||
|
10 6PZ 0.22129 0.00000 0.00000 0.28058 0.00000
|
||
|
11 7PX 0.00000 0.06178 0.19850 0.00000 1.05295
|
||
|
12 7PY 0.00000 0.02958 0.11513 0.00000 -0.48184
|
||
|
13 7PZ 0.11214 0.00000 0.00000 0.75871 0.00000
|
||
|
14 8D 0 0.00000 0.00155 0.00593 0.00000 -0.00223
|
||
|
15 8D+1 -0.00108 0.00000 0.00000 -0.00031 0.00000
|
||
|
16 8D-1 -0.02424 0.00000 0.00000 0.01748 0.00000
|
||
|
17 8D+2 0.00000 0.00639 0.00415 0.00000 -0.00001
|
||
|
18 8D-2 0.00000 -0.02497 0.02611 0.00000 0.00587
|
||
|
19 9D 0 0.00000 0.00516 -0.00327 0.00000 0.07278
|
||
|
20 9D+1 -0.00510 0.00000 0.00000 -0.01102 0.00000
|
||
|
21 9D-1 -0.04112 0.00000 0.00000 0.02086 0.00000
|
||
|
22 9D+2 0.00000 -0.00278 0.00317 0.00000 -0.04562
|
||
|
23 9D-2 0.00000 -0.02876 0.04363 0.00000 0.06986
|
||
|
24 10F 0 -0.00563 0.00000 0.00000 0.00097 0.00000
|
||
|
25 10F+1 0.00000 -0.00198 0.00021 0.00000 -0.00546
|
||
|
26 10F-1 0.00000 -0.00032 -0.00158 0.00000 0.00129
|
||
|
27 10F+2 -0.00822 0.00000 0.00000 0.00056 0.00000
|
||
|
28 10F-2 -0.00031 0.00000 0.00000 -0.00055 0.00000
|
||
|
29 10F+3 0.00000 -0.00854 0.00340 0.00000 -0.00124
|
||
|
30 10F-3 0.00000 -0.00130 0.00038 0.00000 -0.00678
|
||
|
31 2 O 1S 0.00000 -0.00183 0.01319 0.00000 0.00117
|
||
|
32 2S 0.00000 0.00539 -0.03421 0.00000 -0.01091
|
||
|
33 3S 0.00000 0.00251 -0.01034 0.00000 -0.00348
|
||
|
34 4S 0.00000 0.01364 -0.04194 0.00000 0.05520
|
||
|
35 5PX 0.00000 0.29775 -0.18227 0.00000 -0.04545
|
||
|
36 5PY 0.00000 -0.07948 -0.04947 0.00000 0.02318
|
||
|
37 5PZ 0.29024 0.00000 0.00000 -0.20242 0.00000
|
||
|
38 6PX 0.00000 0.38019 -0.22719 0.00000 -0.02964
|
||
|
39 6PY 0.00000 -0.09959 -0.05935 0.00000 0.03153
|
||
|
40 6PZ 0.37490 0.00000 0.00000 -0.22955 0.00000
|
||
|
41 7PX 0.00000 0.26598 -0.25750 0.00000 -0.24487
|
||
|
42 7PY 0.00000 -0.06534 -0.06100 0.00000 0.09601
|
||
|
43 7PZ 0.25508 0.00000 0.00000 -0.49855 0.00000
|
||
|
44 8D 0 0.00000 0.00156 0.00111 0.00000 0.00039
|
||
|
45 8D+1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
46 8D-1 0.01068 0.00000 0.00000 0.00565 0.00000
|
||
|
47 8D+2 0.00000 0.00284 0.00137 0.00000 0.00019
|
||
|
48 8D-2 0.00000 0.00818 0.00280 0.00000 0.00415
|
||
|
49 9D 0 0.00000 0.00476 0.00425 0.00000 -0.00636
|
||
|
50 9D+1 -0.00078 0.00000 0.00000 0.00087 0.00000
|
||
|
51 9D-1 0.03155 0.00000 0.00000 -0.00052 0.00000
|
||
|
52 9D+2 0.00000 0.00744 0.00323 0.00000 0.00294
|
||
|
53 9D-2 0.00000 0.02350 0.00019 0.00000 -0.00281
|
||
|
54 10F 0 -0.00300 0.00000 0.00000 -0.00065 0.00000
|
||
|
55 10F+1 0.00000 -0.00038 -0.00035 0.00000 -0.00005
|
||
|
56 10F-1 0.00000 0.00099 0.00092 0.00000 -0.00088
|
||
|
57 10F+2 -0.00547 0.00000 0.00000 -0.00018 0.00000
|
||
|
58 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 -0.00529 -0.00077 0.00000 -0.00001
|
||
|
60 10F-3 0.00000 0.00164 0.00073 0.00000 0.00054
|
||
|
61 3 H 1S 0.00000 0.04296 -0.09685 0.00000 0.00599
|
||
|
62 2S 0.00000 0.09947 -0.23837 0.00000 0.08647
|
||
|
63 3S 0.00000 0.05239 -0.18779 0.00000 2.69533
|
||
|
64 4PX 0.00000 0.00497 -0.00056 0.00000 -0.02337
|
||
|
65 4PY 0.00000 0.00053 0.00630 0.00000 0.01954
|
||
|
66 4PZ 0.00292 0.00000 0.00000 0.00767 0.00000
|
||
|
67 5PX 0.00000 0.01670 -0.00088 0.00000 0.16069
|
||
|
68 5PY 0.00000 -0.00550 0.01351 0.00000 -0.13939
|
||
|
69 5PZ 0.00643 0.00000 0.00000 0.03679 0.00000
|
||
|
70 6D 0 0.00000 -0.00047 0.00047 0.00000 -0.00633
|
||
|
71 6D+1 0.00092 0.00000 0.00000 0.00359 0.00000
|
||
|
72 6D-1 -0.00076 0.00000 0.00000 -0.00122 0.00000
|
||
|
73 6D+2 0.00000 0.00269 0.00149 0.00000 0.00103
|
||
|
74 6D-2 0.00000 -0.00031 0.00185 0.00000 -0.00956
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.27057 0.40378 0.44305 0.46618 0.56957
|
||
|
1 1 C 1S -0.00190 0.03791 0.00000 0.04064 0.10081
|
||
|
2 2S -0.11988 -0.18583 0.00000 -0.14195 -0.23817
|
||
|
3 3S 0.00460 -0.03463 0.00000 -0.10094 -0.12219
|
||
|
4 4S -1.96035 -0.04974 0.00000 4.00121 3.85235
|
||
|
5 5PX 0.01663 -0.15984 0.00000 -0.07746 0.21229
|
||
|
6 5PY -0.01177 -0.03463 0.00000 -0.04650 -0.10634
|
||
|
7 5PZ 0.00000 0.00000 -0.25336 0.00000 0.00000
|
||
|
8 6PX -0.11394 -0.52215 0.00000 -0.74389 -0.18801
|
||
|
9 6PY 0.56339 -0.50801 0.00000 -0.22932 -0.12729
|
||
|
10 6PZ 0.00000 0.00000 -0.89712 0.00000 0.00000
|
||
|
11 7PX -0.10589 1.75938 0.00000 -1.51069 -1.19054
|
||
|
12 7PY 1.97445 -0.22767 0.00000 1.16071 0.63170
|
||
|
13 7PZ 0.00000 0.00000 1.20433 0.00000 0.00000
|
||
|
14 8D 0 -0.00467 -0.02079 0.00000 -0.01689 -0.02609
|
||
|
15 8D+1 0.00000 0.00000 0.00643 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00834 0.00000 0.00000
|
||
|
17 8D+2 -0.00404 -0.01066 0.00000 -0.02319 -0.00933
|
||
|
18 8D-2 -0.00428 0.00367 0.00000 0.00175 -0.02799
|
||
|
19 9D 0 0.11201 -0.00380 0.00000 -0.23756 -0.48350
|
||
|
20 9D+1 0.00000 0.00000 -0.03652 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00340 0.00000 0.00000
|
||
|
22 9D+2 0.34223 -0.20327 0.00000 -0.02773 0.09450
|
||
|
23 9D-2 -0.09312 0.08766 0.00000 -0.50639 -0.60769
|
||
|
24 10F 0 0.00000 0.00000 -0.00477 0.00000 0.00000
|
||
|
25 10F+1 0.00896 -0.01049 0.00000 0.03675 0.03471
|
||
|
26 10F-1 -0.03544 0.02208 0.00000 -0.01351 -0.00798
|
||
|
27 10F+2 0.00000 0.00000 0.00333 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.00479 0.00000 0.00000
|
||
|
29 10F+3 -0.00496 0.00884 0.00000 -0.00259 -0.00370
|
||
|
30 10F-3 -0.02669 0.00908 0.00000 0.08646 0.07247
|
||
|
31 2 O 1S -0.07759 -0.00473 0.00000 0.01103 0.00072
|
||
|
32 2S 0.10283 -0.03612 0.00000 -0.04228 0.03229
|
||
|
33 3S 0.03910 0.00440 0.00000 0.00026 0.01421
|
||
|
34 4S 2.71965 -0.56921 0.00000 -0.86290 -0.92668
|
||
|
35 5PX -0.00793 -0.04437 0.00000 0.09605 -0.02251
|
||
|
36 5PY 0.00449 0.03112 0.00000 0.02211 0.05604
|
||
|
37 5PZ 0.00000 0.00000 0.02114 0.00000 0.00000
|
||
|
38 6PX -0.02564 -0.02841 0.00000 0.09915 -0.04045
|
||
|
39 6PY 0.21791 -0.07744 0.00000 -0.06964 -0.00494
|
||
|
40 6PZ 0.00000 0.00000 0.02640 0.00000 0.00000
|
||
|
41 7PX -0.00436 -0.26683 0.00000 0.15058 -0.26027
|
||
|
42 7PY 0.81221 -0.26317 0.00000 -0.64602 -0.48945
|
||
|
43 7PZ 0.00000 0.00000 -0.01312 0.00000 0.00000
|
||
|
44 8D 0 -0.00045 -0.00052 0.00000 -0.00341 -0.00435
|
||
|
45 8D+1 0.00000 0.00000 -0.00049 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 -0.00852 0.00000 0.00000
|
||
|
47 8D+2 0.00069 -0.00366 0.00000 -0.00271 0.00045
|
||
|
48 8D-2 0.00065 -0.00338 0.00000 -0.00010 0.01238
|
||
|
49 9D 0 -0.05352 0.02267 0.00000 0.07329 0.04718
|
||
|
50 9D+1 0.00000 0.00000 0.00269 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.03092 0.00000 0.00000
|
||
|
52 9D+2 -0.09880 0.06667 0.00000 0.07439 0.05392
|
||
|
53 9D-2 -0.00339 -0.01969 0.00000 -0.04483 -0.00014
|
||
|
54 10F 0 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
55 10F+1 -0.00013 0.00016 0.00000 -0.00085 -0.00105
|
||
|
56 10F-1 -0.00752 0.00298 0.00000 0.00584 0.00438
|
||
|
57 10F+2 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
59 10F+3 0.00024 -0.00052 0.00000 -0.00056 -0.00256
|
||
|
60 10F-3 -0.00974 0.00564 0.00000 0.00957 0.00523
|
||
|
61 3 H 1S 0.02118 0.00571 0.00000 -0.03082 0.14595
|
||
|
62 2S -0.25237 0.74446 0.00000 -2.33872 -0.66021
|
||
|
63 3S -0.19833 0.46926 0.00000 -1.55535 -2.65808
|
||
|
64 4PX -0.00078 0.00923 0.00000 -0.02301 0.00926
|
||
|
65 4PY 0.01042 0.00588 0.00000 0.02192 -0.00273
|
||
|
66 4PZ 0.00000 0.00000 0.01038 0.00000 0.00000
|
||
|
67 5PX -0.08034 0.04688 0.00000 -0.49932 -0.88688
|
||
|
68 5PY 0.13331 -0.15514 0.00000 0.28469 0.58987
|
||
|
69 5PZ 0.00000 0.00000 -0.10901 0.00000 0.00000
|
||
|
70 6D 0 0.00424 -0.00242 0.00000 0.02766 0.03227
|
||
|
71 6D+1 0.00000 0.00000 -0.00177 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00241 0.00000 0.00000
|
||
|
73 6D+2 0.00073 -0.00404 0.00000 -0.01791 -0.01576
|
||
|
74 6D-2 0.01661 -0.00361 0.00000 0.04843 0.05287
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.68011 0.73313 0.74975 0.80376 0.84710
|
||
|
1 1 C 1S -0.02884 0.00000 0.05491 -0.02024 0.00000
|
||
|
2 2S -0.40238 0.00000 -0.54264 -0.07573 0.00000
|
||
|
3 3S -0.14576 0.00000 -0.22626 0.01364 0.00000
|
||
|
4 4S -0.46719 0.00000 0.86632 -0.15113 0.00000
|
||
|
5 5PX 0.01011 0.00000 0.00429 0.06462 0.00000
|
||
|
6 5PY -0.05541 0.00000 0.22097 -0.14269 0.00000
|
||
|
7 5PZ 0.00000 0.04800 0.00000 0.00000 0.07908
|
||
|
8 6PX -0.58041 0.00000 -0.39035 -0.08545 0.00000
|
||
|
9 6PY 1.15158 0.00000 0.67640 -0.06482 0.00000
|
||
|
10 6PZ 0.00000 0.13109 0.00000 0.00000 -0.03874
|
||
|
11 7PX -0.09418 0.00000 -0.08024 -0.52659 0.00000
|
||
|
12 7PY 0.94990 0.00000 -0.90917 0.47305 0.00000
|
||
|
13 7PZ 0.00000 0.16730 0.00000 0.00000 -0.76052
|
||
|
14 8D 0 0.01486 0.00000 -0.02427 -0.01081 0.00000
|
||
|
15 8D+1 0.00000 -0.01160 0.00000 0.00000 0.00400
|
||
|
16 8D-1 0.00000 -0.00483 0.00000 0.00000 0.00762
|
||
|
17 8D+2 0.07193 0.00000 -0.00519 0.02034 0.00000
|
||
|
18 8D-2 -0.02221 0.00000 -0.02121 -0.00492 0.00000
|
||
|
19 9D 0 0.00675 0.00000 -0.19585 0.75837 0.00000
|
||
|
20 9D+1 0.00000 0.65835 0.00000 0.00000 -0.15778
|
||
|
21 9D-1 0.00000 0.02565 0.00000 0.00000 0.52483
|
||
|
22 9D+2 0.65295 0.00000 -0.49974 0.28859 0.00000
|
||
|
23 9D-2 -0.39111 0.00000 -0.18703 0.12242 0.00000
|
||
|
24 10F 0 0.00000 -0.00126 0.00000 0.00000 0.03819
|
||
|
25 10F+1 0.03059 0.00000 0.02129 0.00474 0.00000
|
||
|
26 10F-1 -0.05003 0.00000 0.02844 -0.02065 0.00000
|
||
|
27 10F+2 0.00000 0.00556 0.00000 0.00000 0.06451
|
||
|
28 10F-2 0.00000 -0.01512 0.00000 0.00000 -0.01037
|
||
|
29 10F+3 0.01868 0.00000 0.01469 0.01324 0.00000
|
||
|
30 10F-3 0.02324 0.00000 0.08286 -0.03379 0.00000
|
||
|
31 2 O 1S -0.01174 0.00000 -0.06230 0.03293 0.00000
|
||
|
32 2S 0.05818 0.00000 0.15461 -0.03383 0.00000
|
||
|
33 3S -0.01396 0.00000 0.04329 -0.02002 0.00000
|
||
|
34 4S 2.13577 0.00000 -0.61228 0.84073 0.00000
|
||
|
35 5PX 0.04079 0.00000 -0.03606 -0.15511 0.00000
|
||
|
36 5PY -0.19636 0.00000 0.10204 -0.11438 0.00000
|
||
|
37 5PZ 0.00000 -0.04046 0.00000 0.00000 -0.23194
|
||
|
38 6PX 0.09978 0.00000 -0.09846 -0.44919 0.00000
|
||
|
39 6PY -0.21136 0.00000 -0.13831 -0.05112 0.00000
|
||
|
40 6PZ 0.00000 -0.08055 0.00000 0.00000 -0.68398
|
||
|
41 7PX -0.26227 0.00000 0.12394 0.94233 0.00000
|
||
|
42 7PY 1.74930 0.00000 1.02356 0.22112 0.00000
|
||
|
43 7PZ 0.00000 0.01733 0.00000 0.00000 1.77748
|
||
|
44 8D 0 0.01267 0.00000 0.01698 0.00087 0.00000
|
||
|
45 8D+1 0.00000 0.00547 0.00000 0.00000 -0.00106
|
||
|
46 8D-1 0.00000 0.00090 0.00000 0.00000 -0.02612
|
||
|
47 8D+2 0.02561 0.00000 0.02855 -0.00561 0.00000
|
||
|
48 8D-2 0.00469 0.00000 -0.00167 -0.01198 0.00000
|
||
|
49 9D 0 -0.10026 0.00000 0.04383 0.01772 0.00000
|
||
|
50 9D+1 0.00000 0.04831 0.00000 0.00000 -0.01094
|
||
|
51 9D-1 0.00000 0.01747 0.00000 0.00000 0.10598
|
||
|
52 9D+2 -0.16019 0.00000 0.03392 -0.07884 0.00000
|
||
|
53 9D-2 -0.02216 0.00000 0.01835 0.06354 0.00000
|
||
|
54 10F 0 0.00000 -0.00020 0.00000 0.00000 -0.01202
|
||
|
55 10F+1 -0.00104 0.00000 -0.00160 -0.00219 0.00000
|
||
|
56 10F-1 -0.01230 0.00000 -0.00224 0.00072 0.00000
|
||
|
57 10F+2 0.00000 -0.00118 0.00000 0.00000 -0.01514
|
||
|
58 10F-2 0.00000 -0.00104 0.00000 0.00000 -0.00049
|
||
|
59 10F+3 -0.00379 0.00000 -0.00395 -0.00636 0.00000
|
||
|
60 10F-3 -0.01106 0.00000 -0.00225 -0.00117 0.00000
|
||
|
61 3 H 1S 0.01505 0.00000 0.01505 0.01342 0.00000
|
||
|
62 2S -1.25496 0.00000 -0.55032 0.33716 0.00000
|
||
|
63 3S -0.31113 0.00000 -0.01536 -0.58083 0.00000
|
||
|
64 4PX -0.00105 0.00000 -0.02470 0.00004 0.00000
|
||
|
65 4PY 0.03717 0.00000 -0.00999 -0.03766 0.00000
|
||
|
66 4PZ 0.00000 0.04873 0.00000 0.00000 0.00834
|
||
|
67 5PX -0.79047 0.00000 -0.14376 0.01349 0.00000
|
||
|
68 5PY 0.04308 0.00000 0.44272 0.41933 0.00000
|
||
|
69 5PZ 0.00000 -0.55637 0.00000 0.00000 -0.11458
|
||
|
70 6D 0 0.03550 0.00000 0.02486 0.01084 0.00000
|
||
|
71 6D+1 0.00000 0.00914 0.00000 0.00000 -0.01301
|
||
|
72 6D-1 0.00000 -0.00728 0.00000 0.00000 0.00198
|
||
|
73 6D+2 -0.03253 0.00000 -0.02214 0.00707 0.00000
|
||
|
74 6D-2 0.05878 0.00000 0.03812 0.01168 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.87692 0.98384 1.08557 1.19330 1.25851
|
||
|
1 1 C 1S 0.02703 0.00000 0.02535 0.00000 -0.01156
|
||
|
2 2S -0.16042 0.00000 0.03733 0.00000 -0.04972
|
||
|
3 3S -0.07303 0.00000 0.05672 0.00000 0.03160
|
||
|
4 4S 1.67170 0.00000 -1.11737 0.00000 -1.00183
|
||
|
5 5PX 0.05569 0.00000 0.02774 0.00000 -0.06764
|
||
|
6 5PY 0.04800 0.00000 0.10558 0.00000 -0.08427
|
||
|
7 5PZ 0.00000 -0.04707 0.00000 -0.03323 0.00000
|
||
|
8 6PX -0.06728 0.00000 0.69056 0.00000 -0.35720
|
||
|
9 6PY -0.22871 0.00000 -0.48224 0.00000 0.53273
|
||
|
10 6PZ 0.00000 -0.20707 0.00000 -0.22519 0.00000
|
||
|
11 7PX -1.32558 0.00000 1.24821 0.00000 0.03567
|
||
|
12 7PY 0.19054 0.00000 -0.74040 0.00000 -0.08291
|
||
|
13 7PZ 0.00000 -0.56788 0.00000 -0.26029 0.00000
|
||
|
14 8D 0 -0.00537 0.00000 -0.02800 0.00000 0.03191
|
||
|
15 8D+1 0.00000 -0.01841 0.00000 -0.01812 0.00000
|
||
|
16 8D-1 0.00000 -0.01283 0.00000 0.02433 0.00000
|
||
|
17 8D+2 -0.02078 0.00000 -0.02912 0.00000 0.04155
|
||
|
18 8D-2 -0.00300 0.00000 0.00572 0.00000 -0.01278
|
||
|
19 9D 0 -0.49576 0.00000 0.73103 0.00000 0.18917
|
||
|
20 9D+1 0.00000 0.56308 0.00000 0.84697 0.00000
|
||
|
21 9D-1 0.00000 0.96633 0.00000 -1.05925 0.00000
|
||
|
22 9D+2 -0.14611 0.00000 -1.11084 0.00000 0.51729
|
||
|
23 9D-2 0.78689 0.00000 0.69906 0.00000 1.12860
|
||
|
24 10F 0 0.00000 0.03334 0.00000 0.02392 0.00000
|
||
|
25 10F+1 0.01712 0.00000 -0.04355 0.00000 -0.00678
|
||
|
26 10F-1 0.02698 0.00000 0.04317 0.00000 -0.04022
|
||
|
27 10F+2 0.00000 0.01618 0.00000 -0.03139 0.00000
|
||
|
28 10F-2 0.00000 0.00842 0.00000 0.03561 0.00000
|
||
|
29 10F+3 0.07703 0.00000 0.04933 0.00000 -0.02855
|
||
|
30 10F-3 0.02141 0.00000 -0.02281 0.00000 -0.07130
|
||
|
31 2 O 1S -0.01898 0.00000 -0.03640 0.00000 0.02928
|
||
|
32 2S 0.03673 0.00000 0.27041 0.00000 -0.31244
|
||
|
33 3S 0.02067 0.00000 0.07551 0.00000 -0.09023
|
||
|
34 4S -0.79861 0.00000 -1.21586 0.00000 1.62357
|
||
|
35 5PX -0.11548 0.00000 0.05891 0.00000 0.14380
|
||
|
36 5PY 0.05556 0.00000 0.08518 0.00000 -0.05437
|
||
|
37 5PZ 0.00000 0.09408 0.00000 -0.08419 0.00000
|
||
|
38 6PX -0.35964 0.00000 0.28124 0.00000 0.45287
|
||
|
39 6PY -0.06394 0.00000 -0.04949 0.00000 0.15833
|
||
|
40 6PZ 0.00000 0.28512 0.00000 -0.33893 0.00000
|
||
|
41 7PX 1.68783 0.00000 -0.42682 0.00000 0.06131
|
||
|
42 7PY -0.29236 0.00000 -0.40092 0.00000 0.64702
|
||
|
43 7PZ 0.00000 0.60474 0.00000 -0.07848 0.00000
|
||
|
44 8D 0 -0.00159 0.00000 0.00531 0.00000 -0.00227
|
||
|
45 8D+1 0.00000 0.00382 0.00000 0.00305 0.00000
|
||
|
46 8D-1 0.00000 -0.02364 0.00000 0.01442 0.00000
|
||
|
47 8D+2 0.00226 0.00000 -0.00734 0.00000 0.00289
|
||
|
48 8D-2 -0.02923 0.00000 -0.00035 0.00000 -0.02231
|
||
|
49 9D 0 0.00870 0.00000 0.11290 0.00000 0.01575
|
||
|
50 9D+1 0.00000 0.05458 0.00000 0.15466 0.00000
|
||
|
51 9D-1 0.00000 0.04389 0.00000 -0.04917 0.00000
|
||
|
52 9D+2 0.08250 0.00000 0.01293 0.00000 -0.10908
|
||
|
53 9D-2 0.10080 0.00000 0.03552 0.00000 -0.02008
|
||
|
54 10F 0 0.00000 -0.00804 0.00000 0.00359 0.00000
|
||
|
55 10F+1 -0.00540 0.00000 0.00057 0.00000 -0.00147
|
||
|
56 10F-1 0.00301 0.00000 0.00450 0.00000 -0.00484
|
||
|
57 10F+2 0.00000 -0.00931 0.00000 0.00796 0.00000
|
||
|
58 10F-2 0.00000 0.00032 0.00000 0.00420 0.00000
|
||
|
59 10F+3 -0.02085 0.00000 -0.00723 0.00000 -0.00209
|
||
|
60 10F-3 0.00378 0.00000 0.00536 0.00000 -0.01529
|
||
|
61 3 H 1S -0.01493 0.00000 -0.02812 0.00000 -0.09756
|
||
|
62 2S -0.10690 0.00000 2.26326 0.00000 0.62704
|
||
|
63 3S -0.98576 0.00000 0.58852 0.00000 -0.29129
|
||
|
64 4PX 0.01138 0.00000 0.08469 0.00000 0.02294
|
||
|
65 4PY 0.01276 0.00000 0.02415 0.00000 -0.09286
|
||
|
66 4PZ 0.00000 -0.04340 0.00000 -0.08797 0.00000
|
||
|
67 5PX -0.22241 0.00000 -0.25302 0.00000 -0.06832
|
||
|
68 5PY -0.18466 0.00000 -1.03069 0.00000 1.15723
|
||
|
69 5PZ 0.00000 0.60738 0.00000 1.38932 0.00000
|
||
|
70 6D 0 0.01073 0.00000 -0.02351 0.00000 0.00017
|
||
|
71 6D+1 0.00000 0.01305 0.00000 0.04744 0.00000
|
||
|
72 6D-1 0.00000 0.00121 0.00000 -0.04198 0.00000
|
||
|
73 6D+2 -0.00234 0.00000 -0.01849 0.00000 0.00539
|
||
|
74 6D-2 0.00585 0.00000 -0.05515 0.00000 0.02194
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.33260 1.56849 1.63905 1.85759 1.86348
|
||
|
1 1 C 1S 0.03904 0.07516 0.04336 0.00000 0.00674
|
||
|
2 2S -0.23969 -1.02350 0.61358 0.00000 -0.38377
|
||
|
3 3S -0.01243 -0.38689 0.24352 0.00000 -0.16856
|
||
|
4 4S -1.63175 -2.91570 2.14510 0.00000 -1.97727
|
||
|
5 5PX -0.01210 0.17854 -0.17036 0.00000 0.23706
|
||
|
6 5PY 0.25383 0.09732 0.25190 0.00000 -0.12842
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.08976 0.00000
|
||
|
8 6PX -0.84805 1.79790 -0.58518 0.00000 0.48343
|
||
|
9 6PY 2.16575 -1.76651 0.22993 0.00000 -0.27193
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.02415 0.00000
|
||
|
11 7PX -0.35554 0.88506 -0.75556 0.00000 1.00239
|
||
|
12 7PY 1.95291 -0.55090 -0.04218 0.00000 -0.37041
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.19217 0.00000
|
||
|
14 8D 0 -0.00502 -0.06585 -0.07617 0.00000 0.03255
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00317 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00999 0.00000
|
||
|
17 8D+2 0.03199 -0.12210 -0.13729 0.00000 0.02455
|
||
|
18 8D-2 -0.02113 0.00044 0.02913 0.00000 0.01378
|
||
|
19 9D 0 0.42357 0.91842 0.08329 0.00000 0.63205
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.61400 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.15432 0.00000
|
||
|
22 9D+2 1.30231 0.37255 1.03459 0.00000 -0.64680
|
||
|
23 9D-2 -0.65289 1.49298 -0.35581 0.00000 0.54088
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.02556 0.00000
|
||
|
25 10F+1 0.03648 -0.05263 -0.01590 0.00000 0.00444
|
||
|
26 10F-1 -0.12313 0.08596 0.09564 0.00000 0.08527
|
||
|
27 10F+2 0.00000 0.00000 0.00000 -0.02624 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 -0.11201 0.00000
|
||
|
29 10F+3 -0.00284 -0.04790 -0.04421 0.00000 -0.01062
|
||
|
30 10F-3 -0.07822 0.01277 0.06744 0.00000 -0.12290
|
||
|
31 2 O 1S 0.01299 -0.02290 -0.01308 0.00000 0.00205
|
||
|
32 2S -0.47253 0.31692 1.21324 0.00000 -0.32941
|
||
|
33 3S -0.13042 0.12554 0.33661 0.00000 -0.09848
|
||
|
34 4S 5.11411 -0.25044 -1.91899 0.00000 0.68679
|
||
|
35 5PX -0.02363 0.04375 0.02045 0.00000 0.03226
|
||
|
36 5PY 0.18631 0.11421 0.11388 0.00000 -0.02337
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.01939 0.00000
|
||
|
38 6PX -0.10533 0.18130 -0.03226 0.00000 0.10651
|
||
|
39 6PY 1.11973 -0.00936 0.21179 0.00000 -0.03852
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.04807 0.00000
|
||
|
41 7PX -0.00964 0.10603 0.05534 0.00000 -0.18508
|
||
|
42 7PY 0.81115 -0.39752 -0.80777 0.00000 0.29395
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.05914 0.00000
|
||
|
44 8D 0 0.00314 0.00116 -0.00148 0.00000 0.01118
|
||
|
45 8D+1 0.00000 0.00000 0.00000 -0.01130 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 -0.00141 0.00000
|
||
|
47 8D+2 0.00984 -0.00172 -0.00295 0.00000 -0.00528
|
||
|
48 8D-2 0.00236 -0.00492 -0.00186 0.00000 -0.00118
|
||
|
49 9D 0 0.00540 0.24334 -0.23150 0.00000 -0.81174
|
||
|
50 9D+1 0.00000 0.00000 0.00000 1.00242 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 -0.05224 0.00000
|
||
|
52 9D+2 0.00053 0.26641 0.15043 0.00000 0.49009
|
||
|
53 9D-2 -0.00358 -0.02609 -0.14103 0.00000 0.02698
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 10F+1 -0.00070 0.00144 0.00124 0.00000 0.00072
|
||
|
56 10F-1 -0.00756 0.02589 0.02355 0.00000 -0.00801
|
||
|
57 10F+2 0.00000 0.00000 0.00000 -0.00287 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00162 0.00000
|
||
|
59 10F+3 0.00011 0.00055 0.01364 0.00000 -0.00822
|
||
|
60 10F-3 -0.00932 0.03272 0.02955 0.00000 -0.00835
|
||
|
61 3 H 1S 0.04179 0.11417 -0.09193 0.00000 -0.09067
|
||
|
62 2S -1.82913 3.79170 -1.41417 0.00000 2.03253
|
||
|
63 3S -0.44461 1.47607 -0.87799 0.00000 0.77963
|
||
|
64 4PX 0.02364 -0.09074 0.05153 0.00000 -0.01873
|
||
|
65 4PY 0.00659 0.02175 -0.04749 0.00000 0.03535
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.03221 0.00000
|
||
|
67 5PX -1.00483 2.58975 -0.56492 0.00000 0.57610
|
||
|
68 5PY 0.42431 -1.00346 1.07030 0.00000 -0.67062
|
||
|
69 5PZ 0.00000 0.00000 0.00000 -0.49421 0.00000
|
||
|
70 6D 0 0.04030 -0.03157 0.01963 0.00000 -0.01126
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00627 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 -0.00845 0.00000
|
||
|
73 6D+2 -0.00151 0.07165 0.05883 0.00000 -0.00845
|
||
|
74 6D-2 0.05824 -0.05578 -0.00230 0.00000 -0.01532
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.18049 2.20021 2.27874 2.32173 2.43881
|
||
|
1 1 C 1S 0.00000 0.06436 -0.01445 0.00000 0.01163
|
||
|
2 2S 0.00000 -0.91858 -0.66355 0.00000 -0.93544
|
||
|
3 3S 0.00000 -0.51346 -0.30138 0.00000 -0.48105
|
||
|
4 4S 0.00000 -1.86325 -0.77418 0.00000 -1.66715
|
||
|
5 5PX 0.00000 -0.65572 0.01080 0.00000 0.20771
|
||
|
6 5PY 0.00000 -0.39619 -0.40083 0.00000 0.04028
|
||
|
7 5PZ -0.56493 0.00000 0.00000 -1.13648 0.00000
|
||
|
8 6PX 0.00000 0.57610 -0.68892 0.00000 0.41963
|
||
|
9 6PY 0.00000 1.54727 3.30562 0.00000 0.63751
|
||
|
10 6PZ 0.02432 0.00000 0.00000 1.66901 0.00000
|
||
|
11 7PX 0.00000 -0.22644 -0.21585 0.00000 0.78182
|
||
|
12 7PY 0.00000 -0.05361 0.73828 0.00000 0.02631
|
||
|
13 7PZ -0.47528 0.00000 0.00000 -0.34051 0.00000
|
||
|
14 8D 0 0.00000 0.01815 -0.04539 0.00000 0.11219
|
||
|
15 8D+1 -0.00170 0.00000 0.00000 -0.01784 0.00000
|
||
|
16 8D-1 -0.13518 0.00000 0.00000 0.11429 0.00000
|
||
|
17 8D+2 0.00000 0.02652 0.05198 0.00000 -0.12585
|
||
|
18 8D-2 0.00000 -0.08703 -0.00830 0.00000 0.15797
|
||
|
19 9D 0 0.00000 0.48079 0.02482 0.00000 0.17138
|
||
|
20 9D+1 -0.14836 0.00000 0.00000 -0.05208 0.00000
|
||
|
21 9D-1 0.95518 0.00000 0.00000 -0.48915 0.00000
|
||
|
22 9D+2 0.00000 0.47810 0.73099 0.00000 0.31100
|
||
|
23 9D-2 0.00000 1.01977 -1.20584 0.00000 -0.33910
|
||
|
24 10F 0 0.04167 0.00000 0.00000 0.05863 0.00000
|
||
|
25 10F+1 0.00000 -0.01521 0.16648 0.00000 -0.27672
|
||
|
26 10F-1 0.00000 -0.02842 -0.16762 0.00000 0.10629
|
||
|
27 10F+2 0.00474 0.00000 0.00000 0.03818 0.00000
|
||
|
28 10F-2 -0.01160 0.00000 0.00000 0.01590 0.00000
|
||
|
29 10F+3 0.00000 0.05490 0.02508 0.00000 -0.05200
|
||
|
30 10F-3 0.00000 -0.07645 0.09745 0.00000 -0.37144
|
||
|
31 2 O 1S 0.00000 0.00996 0.01592 0.00000 0.00685
|
||
|
32 2S 0.00000 0.10286 -0.06966 0.00000 0.01148
|
||
|
33 3S 0.00000 -0.01477 -0.09566 0.00000 -0.02474
|
||
|
34 4S 0.00000 2.30059 3.72803 0.00000 1.69517
|
||
|
35 5PX 0.00000 0.01321 -0.03480 0.00000 0.01188
|
||
|
36 5PY 0.00000 0.06272 0.08954 0.00000 0.08556
|
||
|
37 5PZ -0.01187 0.00000 0.00000 -0.01993 0.00000
|
||
|
38 6PX 0.00000 0.05832 -0.06145 0.00000 -0.06767
|
||
|
39 6PY 0.00000 0.51616 0.68955 0.00000 0.33084
|
||
|
40 6PZ 0.02872 0.00000 0.00000 -0.08533 0.00000
|
||
|
41 7PX 0.00000 0.63036 -0.51188 0.00000 -0.49902
|
||
|
42 7PY 0.00000 0.99145 1.67706 0.00000 0.70465
|
||
|
43 7PZ 0.85584 0.00000 0.00000 -0.45938 0.00000
|
||
|
44 8D 0 0.00000 0.00341 0.00532 0.00000 -0.00103
|
||
|
45 8D+1 -0.00019 0.00000 0.00000 -0.00024 0.00000
|
||
|
46 8D-1 -0.00332 0.00000 0.00000 0.00130 0.00000
|
||
|
47 8D+2 0.00000 0.00561 0.00542 0.00000 0.00173
|
||
|
48 8D-2 0.00000 -0.00217 -0.00226 0.00000 0.00401
|
||
|
49 9D 0 0.00000 -0.34119 -0.52690 0.00000 -0.07335
|
||
|
50 9D+1 0.09386 0.00000 0.00000 0.04492 0.00000
|
||
|
51 9D-1 1.16622 0.00000 0.00000 -0.60138 0.00000
|
||
|
52 9D+2 0.00000 -0.45840 -0.87147 0.00000 -0.62430
|
||
|
53 9D-2 0.00000 0.86995 -0.73922 0.00000 -0.30474
|
||
|
54 10F 0 -0.00073 0.00000 0.00000 0.02926 0.00000
|
||
|
55 10F+1 0.00000 0.00071 0.00183 0.00000 0.00146
|
||
|
56 10F-1 0.00000 -0.02290 -0.04102 0.00000 -0.00587
|
||
|
57 10F+2 -0.00303 0.00000 0.00000 0.03636 0.00000
|
||
|
58 10F-2 -0.00245 0.00000 0.00000 -0.00103 0.00000
|
||
|
59 10F+3 0.00000 0.00215 0.00579 0.00000 0.01931
|
||
|
60 10F-3 0.00000 -0.03291 -0.04594 0.00000 -0.00804
|
||
|
61 3 H 1S 0.00000 -0.03504 0.56197 0.00000 -0.99862
|
||
|
62 2S 0.00000 0.92420 -3.06000 0.00000 1.98547
|
||
|
63 3S 0.00000 0.27258 0.17697 0.00000 0.20561
|
||
|
64 4PX 0.00000 0.03781 -0.07136 0.00000 0.04698
|
||
|
65 4PY 0.00000 -0.03873 0.12753 0.00000 0.01676
|
||
|
66 4PZ -0.00027 0.00000 0.00000 0.03265 0.00000
|
||
|
67 5PX 0.00000 0.36534 -1.04752 0.00000 0.45561
|
||
|
68 5PY 0.00000 -0.01572 0.36478 0.00000 -0.47171
|
||
|
69 5PZ -0.20581 0.00000 0.00000 -0.12866 0.00000
|
||
|
70 6D 0 0.00000 0.00923 0.06625 0.00000 0.01575
|
||
|
71 6D+1 0.00200 0.00000 0.00000 -0.01682 0.00000
|
||
|
72 6D-1 0.07060 0.00000 0.00000 -0.05565 0.00000
|
||
|
73 6D+2 0.00000 -0.01792 -0.01882 0.00000 0.05294
|
||
|
74 6D-2 0.00000 -0.02816 0.13197 0.00000 0.01351
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.54314 2.78265 2.87501 2.97145 3.00240
|
||
|
1 1 C 1S 0.08827 0.04898 0.00000 0.04510 0.00000
|
||
|
2 2S 0.03816 -0.41675 0.00000 -0.06055 0.00000
|
||
|
3 3S -0.17394 -0.35203 0.00000 -0.15424 0.00000
|
||
|
4 4S -1.02138 -0.28930 0.00000 -0.28388 0.00000
|
||
|
5 5PX -0.90582 -0.23108 0.00000 -0.24153 0.00000
|
||
|
6 5PY -0.24257 0.76887 0.00000 0.33549 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.00858 0.00000 0.00721
|
||
|
8 6PX 2.93867 1.00449 0.00000 0.91581 0.00000
|
||
|
9 6PY -1.63609 -1.50815 0.00000 -1.21014 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.12470 0.00000 -0.00156
|
||
|
11 7PX 0.52085 0.10602 0.00000 0.12756 0.00000
|
||
|
12 7PY -0.51032 -0.11363 0.00000 -0.04341 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.04881 0.00000 -0.18578
|
||
|
14 8D 0 0.11881 -0.07932 0.00000 0.20335 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.33034 0.00000 0.49131
|
||
|
16 8D-1 0.00000 0.00000 -0.06033 0.00000 -0.32305
|
||
|
17 8D+2 -0.00932 -0.05972 0.00000 -0.26833 0.00000
|
||
|
18 8D-2 0.18330 0.01474 0.00000 -0.16401 0.00000
|
||
|
19 9D 0 0.25835 0.29995 0.00000 0.10074 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.10558 0.00000 -0.36760
|
||
|
21 9D-1 0.00000 0.00000 -0.18028 0.00000 0.44461
|
||
|
22 9D+2 -0.79070 -0.22423 0.00000 -0.25758 0.00000
|
||
|
23 9D-2 -0.14080 0.49493 0.00000 0.48249 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.59912 0.00000 0.06256
|
||
|
25 10F+1 0.03288 0.45564 0.00000 -0.50732 0.00000
|
||
|
26 10F-1 0.15767 -0.22315 0.00000 -0.54191 0.00000
|
||
|
27 10F+2 0.00000 0.00000 -0.48320 0.00000 0.20732
|
||
|
28 10F-2 0.00000 0.00000 -0.24656 0.00000 0.59698
|
||
|
29 10F+3 -0.03239 -0.05599 0.00000 0.23318 0.00000
|
||
|
30 10F-3 -0.16149 -0.32870 0.00000 0.05613 0.00000
|
||
|
31 2 O 1S 0.00409 -0.00299 0.00000 0.01843 0.00000
|
||
|
32 2S -0.00722 0.03083 0.00000 0.00181 0.00000
|
||
|
33 3S 0.00336 0.03202 0.00000 -0.00801 0.00000
|
||
|
34 4S -1.54693 -0.60659 0.00000 -0.70847 0.00000
|
||
|
35 5PX -0.05613 0.00673 0.00000 -0.01794 0.00000
|
||
|
36 5PY -0.11185 0.04877 0.00000 -0.08241 0.00000
|
||
|
37 5PZ 0.00000 0.00000 -0.05357 0.00000 -0.02283
|
||
|
38 6PX -0.09335 0.03416 0.00000 0.06241 0.00000
|
||
|
39 6PY -0.21780 -0.06710 0.00000 -0.06123 0.00000
|
||
|
40 6PZ 0.00000 0.00000 -0.00267 0.00000 0.12148
|
||
|
41 7PX -0.71557 0.07212 0.00000 0.04035 0.00000
|
||
|
42 7PY -0.87958 -0.25243 0.00000 -0.42754 0.00000
|
||
|
43 7PZ 0.00000 0.00000 -0.11785 0.00000 0.23611
|
||
|
44 8D 0 -0.00097 -0.00126 0.00000 -0.00126 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00358 0.00000 -0.00134
|
||
|
46 8D-1 0.00000 0.00000 0.00097 0.00000 0.00429
|
||
|
47 8D+2 0.00080 -0.00055 0.00000 -0.01038 0.00000
|
||
|
48 8D-2 0.00282 0.00242 0.00000 0.00176 0.00000
|
||
|
49 9D 0 0.32367 -0.24639 0.00000 -0.23307 0.00000
|
||
|
50 9D+1 0.00000 0.00000 -0.13144 0.00000 0.31868
|
||
|
51 9D-1 0.00000 0.00000 -0.17886 0.00000 0.07820
|
||
|
52 9D+2 0.61715 -0.27403 0.00000 0.18586 0.00000
|
||
|
53 9D-2 -0.74256 0.05057 0.00000 -0.04131 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.02104 0.00000 -0.03521
|
||
|
55 10F+1 0.01874 0.01765 0.00000 -0.02439 0.00000
|
||
|
56 10F-1 0.00637 0.04611 0.00000 0.06804 0.00000
|
||
|
57 10F+2 0.00000 0.00000 -0.02109 0.00000 -0.03905
|
||
|
58 10F-2 0.00000 0.00000 0.02539 0.00000 -0.01341
|
||
|
59 10F+3 0.04217 -0.00836 0.00000 -0.01348 0.00000
|
||
|
60 10F-3 0.00112 0.05556 0.00000 0.01344 0.00000
|
||
|
61 3 H 1S -0.36176 -0.06813 0.00000 0.11187 0.00000
|
||
|
62 2S 3.14767 1.67596 0.00000 1.21869 0.00000
|
||
|
63 3S 0.44651 0.09397 0.00000 0.16187 0.00000
|
||
|
64 4PX 0.03369 0.02564 0.00000 0.09756 0.00000
|
||
|
65 4PY 0.01254 -0.01627 0.00000 0.19722 0.00000
|
||
|
66 4PZ 0.00000 0.00000 -0.17674 0.00000 -0.31527
|
||
|
67 5PX 1.10222 0.74695 0.00000 0.44102 0.00000
|
||
|
68 5PY -1.29301 -0.39352 0.00000 -0.62738 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.24984 0.00000 0.14251
|
||
|
70 6D 0 -0.10040 -0.29774 0.00000 0.04468 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.02812 0.00000 -0.33255
|
||
|
72 6D-1 0.00000 0.00000 0.29768 0.00000 -0.05510
|
||
|
73 6D+2 0.09512 -0.01927 0.00000 0.19504 0.00000
|
||
|
74 6D-2 -0.14940 0.04522 0.00000 -0.08005 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.14650 3.20524 3.23669 3.29811 3.44173
|
||
|
1 1 C 1S -0.02256 0.04992 0.00000 0.00000 0.01072
|
||
|
2 2S 0.05079 -0.22411 0.00000 0.00000 -0.30986
|
||
|
3 3S 0.21688 -0.16964 0.00000 0.00000 -0.29064
|
||
|
4 4S -0.07654 -0.95556 0.00000 0.00000 0.10089
|
||
|
5 5PX 0.15675 -0.13167 0.00000 0.00000 -0.16677
|
||
|
6 5PY -0.21100 0.06708 0.00000 0.00000 0.37851
|
||
|
7 5PZ 0.00000 0.00000 -0.05788 -0.04316 0.00000
|
||
|
8 6PX -0.50628 0.98769 0.00000 0.00000 0.89584
|
||
|
9 6PY 0.33686 -0.35216 0.00000 0.00000 -0.83044
|
||
|
10 6PZ 0.00000 0.00000 0.25870 0.04158 0.00000
|
||
|
11 7PX -0.13464 0.60260 0.00000 0.00000 0.31818
|
||
|
12 7PY 0.14693 -0.30468 0.00000 0.00000 -0.61393
|
||
|
13 7PZ 0.00000 0.00000 0.19623 -0.03755 0.00000
|
||
|
14 8D 0 -0.15229 -0.86434 0.00000 0.00000 0.42664
|
||
|
15 8D+1 0.00000 0.00000 0.81354 0.44631 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.66833 -0.58170 0.00000
|
||
|
17 8D+2 -0.09588 0.45364 0.00000 0.00000 0.40004
|
||
|
18 8D-2 -0.77315 0.03736 0.00000 0.00000 -0.54792
|
||
|
19 9D 0 0.20499 0.76785 0.00000 0.00000 -0.37818
|
||
|
20 9D+1 0.00000 0.00000 -0.58351 -0.49623 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.52201 0.89832 0.00000
|
||
|
22 9D+2 0.29678 -0.66816 0.00000 0.00000 -0.94856
|
||
|
23 9D-2 0.90301 0.10000 0.00000 0.00000 0.15208
|
||
|
24 10F 0 0.00000 0.00000 -0.49134 -0.02852 0.00000
|
||
|
25 10F+1 0.14903 -0.41832 0.00000 0.00000 -0.06203
|
||
|
26 10F-1 0.25416 -0.12263 0.00000 0.00000 0.14456
|
||
|
27 10F+2 0.00000 0.00000 -0.12485 0.57368 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.12307 -0.71797 0.00000
|
||
|
29 10F+3 0.44458 -0.10675 0.00000 0.00000 -0.36276
|
||
|
30 10F-3 -0.27140 -0.24895 0.00000 0.00000 0.32423
|
||
|
31 2 O 1S 0.01963 0.01492 0.00000 0.00000 -0.04433
|
||
|
32 2S 0.11498 0.02551 0.00000 0.00000 -0.46843
|
||
|
33 3S 0.03032 -0.01596 0.00000 0.00000 -0.17839
|
||
|
34 4S 0.33406 -0.06947 0.00000 0.00000 -0.57390
|
||
|
35 5PX 0.00545 -0.02820 0.00000 0.00000 -0.27980
|
||
|
36 5PY -0.06555 -0.04790 0.00000 0.00000 0.26921
|
||
|
37 5PZ 0.00000 0.00000 0.07176 0.03394 0.00000
|
||
|
38 6PX 0.26486 -0.04681 0.00000 0.00000 0.09184
|
||
|
39 6PY 0.12314 0.09978 0.00000 0.00000 -0.52771
|
||
|
40 6PZ 0.00000 0.00000 -0.23378 0.21120 0.00000
|
||
|
41 7PX 0.40763 -0.37206 0.00000 0.00000 -0.40692
|
||
|
42 7PY -0.01083 -0.02876 0.00000 0.00000 0.36204
|
||
|
43 7PZ 0.00000 0.00000 -0.26898 0.35343 0.00000
|
||
|
44 8D 0 -0.01463 -0.01674 0.00000 0.00000 0.02037
|
||
|
45 8D+1 0.00000 0.00000 0.01123 0.01658 0.00000
|
||
|
46 8D-1 0.00000 0.00000 -0.01010 0.00688 0.00000
|
||
|
47 8D+2 -0.01193 0.00072 0.00000 0.00000 0.03917
|
||
|
48 8D-2 0.01002 0.00192 0.00000 0.00000 0.03453
|
||
|
49 9D 0 0.20279 -0.14233 0.00000 0.00000 -0.29623
|
||
|
50 9D+1 0.00000 0.00000 0.01913 -0.19796 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.07500 0.20252 0.00000
|
||
|
52 9D+2 0.07913 0.01043 0.00000 0.00000 -0.34167
|
||
|
53 9D-2 0.19679 -0.31379 0.00000 0.00000 -0.58260
|
||
|
54 10F 0 0.00000 0.00000 0.05601 -0.08106 0.00000
|
||
|
55 10F+1 -0.03161 -0.01081 0.00000 0.00000 -0.00594
|
||
|
56 10F-1 -0.03014 -0.02110 0.00000 0.00000 0.04146
|
||
|
57 10F+2 0.00000 0.00000 0.09741 -0.07465 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.04719 0.07648 0.00000
|
||
|
59 10F+3 -0.12646 0.01867 0.00000 0.00000 -0.04310
|
||
|
60 10F-3 0.00267 0.03389 0.00000 0.00000 0.00013
|
||
|
61 3 H 1S 0.01072 0.04939 0.00000 0.00000 -0.27451
|
||
|
62 2S 0.01676 1.44795 0.00000 0.00000 1.19914
|
||
|
63 3S -0.25979 0.36862 0.00000 0.00000 0.06482
|
||
|
64 4PX 0.46034 0.20081 0.00000 0.00000 0.03404
|
||
|
65 4PY 0.01187 -0.27017 0.00000 0.00000 -0.31764
|
||
|
66 4PZ 0.00000 0.00000 0.01218 0.10836 0.00000
|
||
|
67 5PX -0.48079 0.14001 0.00000 0.00000 0.24640
|
||
|
68 5PY 0.26792 -0.37487 0.00000 0.00000 -0.09034
|
||
|
69 5PZ 0.00000 0.00000 -0.28126 -0.66358 0.00000
|
||
|
70 6D 0 -0.07686 -0.00525 0.00000 0.00000 0.17348
|
||
|
71 6D+1 0.00000 0.00000 -0.00771 -0.18469 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.10322 -0.01246 0.00000
|
||
|
73 6D+2 0.09282 -0.02322 0.00000 0.00000 -0.07349
|
||
|
74 6D-2 0.06881 -0.20083 0.00000 0.00000 -0.14378
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.50780 3.52091 3.60253 3.70488 3.88478
|
||
|
1 1 C 1S 0.00000 -0.09731 0.10600 0.07324 0.00000
|
||
|
2 2S 0.00000 0.20855 0.10825 0.07833 0.00000
|
||
|
3 3S 0.00000 0.51339 -0.14777 -0.15160 0.00000
|
||
|
4 4S 0.00000 0.37984 -0.59157 -0.19078 0.00000
|
||
|
5 5PX 0.00000 0.10676 0.04844 0.09458 0.00000
|
||
|
6 5PY 0.00000 -0.42975 -0.26433 -0.25514 0.00000
|
||
|
7 5PZ 0.19713 0.00000 0.00000 0.00000 0.04668
|
||
|
8 6PX 0.00000 -0.93181 0.28440 -0.41413 0.00000
|
||
|
9 6PY 0.00000 1.39584 0.50787 1.27368 0.00000
|
||
|
10 6PZ -0.76246 0.00000 0.00000 0.00000 -0.25222
|
||
|
11 7PX 0.00000 -0.26550 -0.01439 0.08939 0.00000
|
||
|
12 7PY 0.00000 0.53269 0.13053 0.07120 0.00000
|
||
|
13 7PZ -0.21812 0.00000 0.00000 0.00000 -0.11009
|
||
|
14 8D 0 0.00000 -0.27071 0.08307 0.25059 0.00000
|
||
|
15 8D+1 -0.04231 0.00000 0.00000 0.00000 0.00340
|
||
|
16 8D-1 0.50800 0.00000 0.00000 0.00000 0.04831
|
||
|
17 8D+2 0.00000 -0.30943 -0.46676 0.45054 0.00000
|
||
|
18 8D-2 0.00000 -0.11721 -0.24879 0.01850 0.00000
|
||
|
19 9D 0 0.00000 0.13471 0.25307 0.09540 0.00000
|
||
|
20 9D+1 0.18899 0.00000 0.00000 0.00000 -0.11159
|
||
|
21 9D-1 0.44664 0.00000 0.00000 0.00000 0.13304
|
||
|
22 9D+2 0.00000 1.02590 1.02719 0.06591 0.00000
|
||
|
23 9D-2 0.00000 -0.64438 -0.10541 -0.44654 0.00000
|
||
|
24 10F 0 0.72579 0.00000 0.00000 0.00000 0.16833
|
||
|
25 10F+1 0.00000 0.27790 -0.23894 -0.38842 0.00000
|
||
|
26 10F-1 0.00000 -0.59242 -0.05347 -0.14691 0.00000
|
||
|
27 10F+2 0.42105 0.00000 0.00000 0.00000 0.74354
|
||
|
28 10F-2 -0.07163 0.00000 0.00000 0.00000 0.21268
|
||
|
29 10F+3 0.00000 -0.32793 -0.78294 0.17435 0.00000
|
||
|
30 10F-3 0.00000 0.35581 -0.55251 0.00455 0.00000
|
||
|
31 2 O 1S 0.00000 0.02105 0.02162 -0.03566 0.00000
|
||
|
32 2S 0.00000 0.31704 0.54054 0.29483 0.00000
|
||
|
33 3S 0.00000 0.14199 0.23968 0.13920 0.00000
|
||
|
34 4S 0.00000 0.97181 0.34804 0.64262 0.00000
|
||
|
35 5PX 0.00000 -0.13906 -0.32833 -0.15140 0.00000
|
||
|
36 5PY 0.00000 -0.08434 -0.28417 0.21031 0.00000
|
||
|
37 5PZ 0.51589 0.00000 0.00000 0.00000 0.39706
|
||
|
38 6PX 0.00000 -0.00229 -0.01286 0.14573 0.00000
|
||
|
39 6PY 0.00000 0.33323 0.67498 0.32673 0.00000
|
||
|
40 6PZ -0.09281 0.00000 0.00000 0.00000 -0.14962
|
||
|
41 7PX 0.00000 -0.20544 -0.28466 -0.22930 0.00000
|
||
|
42 7PY 0.00000 0.08182 -0.31230 0.25770 0.00000
|
||
|
43 7PZ 0.71702 0.00000 0.00000 0.00000 0.33371
|
||
|
44 8D 0 0.00000 -0.01197 -0.01285 0.02889 0.00000
|
||
|
45 8D+1 -0.00492 0.00000 0.00000 0.00000 0.00430
|
||
|
46 8D-1 -0.04996 0.00000 0.00000 0.00000 -0.05543
|
||
|
47 8D+2 0.00000 -0.04014 -0.02466 0.04989 0.00000
|
||
|
48 8D-2 0.00000 0.01166 0.05796 -0.00807 0.00000
|
||
|
49 9D 0 0.00000 -0.01186 0.21928 -0.14918 0.00000
|
||
|
50 9D+1 -0.08082 0.00000 0.00000 0.00000 0.11074
|
||
|
51 9D-1 0.90239 0.00000 0.00000 0.00000 0.37189
|
||
|
52 9D+2 0.00000 0.34433 0.10472 -0.12903 0.00000
|
||
|
53 9D-2 0.00000 -0.21611 -0.55175 -0.06191 0.00000
|
||
|
54 10F 0 0.01649 0.00000 0.00000 0.00000 -0.04861
|
||
|
55 10F+1 0.00000 0.02256 -0.00374 -0.03332 0.00000
|
||
|
56 10F-1 0.00000 0.00821 -0.01885 -0.02938 0.00000
|
||
|
57 10F+2 -0.01094 0.00000 0.00000 0.00000 -0.01153
|
||
|
58 10F-2 0.01973 0.00000 0.00000 0.00000 -0.06073
|
||
|
59 10F+3 0.00000 0.01323 0.01720 0.00641 0.00000
|
||
|
60 10F-3 0.00000 -0.09911 0.01271 -0.08204 0.00000
|
||
|
61 3 H 1S 0.00000 -0.69897 0.48283 0.04618 0.00000
|
||
|
62 2S 0.00000 -1.13046 -0.42974 -0.83593 0.00000
|
||
|
63 3S 0.00000 -0.61462 0.27570 0.06449 0.00000
|
||
|
64 4PX 0.00000 0.17866 -0.21096 0.00073 0.00000
|
||
|
65 4PY 0.00000 -0.23492 -0.16906 -0.06143 0.00000
|
||
|
66 4PZ 0.01154 0.00000 0.00000 0.00000 -0.12375
|
||
|
67 5PX 0.00000 -0.72244 0.45390 -0.49236 0.00000
|
||
|
68 5PY 0.00000 0.85840 0.41325 0.09598 0.00000
|
||
|
69 5PZ 0.17971 0.00000 0.00000 0.00000 0.06808
|
||
|
70 6D 0 0.00000 0.12429 -0.20923 -0.75057 0.00000
|
||
|
71 6D+1 -0.19814 0.00000 0.00000 0.00000 0.50204
|
||
|
72 6D-1 -0.38849 0.00000 0.00000 0.00000 0.71447
|
||
|
73 6D+2 0.00000 -0.05983 0.17891 -0.26189 0.00000
|
||
|
74 6D-2 0.00000 0.42977 -0.18060 0.34557 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.08006 4.09922 4.17916 4.50507 4.62443
|
||
|
1 1 C 1S 0.07312 0.00000 0.25986 0.00000 0.15758
|
||
|
2 2S 0.08622 0.00000 0.29509 0.00000 0.36124
|
||
|
3 3S -0.13630 0.00000 -0.54070 0.00000 -0.28535
|
||
|
4 4S -0.32992 0.00000 0.62275 0.00000 0.00848
|
||
|
5 5PX 0.11192 0.00000 0.36932 0.00000 0.19645
|
||
|
6 5PY -0.15855 0.00000 -0.43308 0.00000 0.07884
|
||
|
7 5PZ 0.00000 0.00003 0.00000 0.17404 0.00000
|
||
|
8 6PX -0.37886 0.00000 -1.58670 0.00000 -0.95492
|
||
|
9 6PY 1.36249 0.00000 3.11935 0.00000 0.12993
|
||
|
10 6PZ 0.00000 0.30415 0.00000 -0.63426 0.00000
|
||
|
11 7PX 0.24934 0.00000 -0.66714 0.00000 -0.00690
|
||
|
12 7PY 0.27536 0.00000 0.48715 0.00000 -0.11295
|
||
|
13 7PZ 0.00000 0.19628 0.00000 0.12017 0.00000
|
||
|
14 8D 0 0.10126 0.00000 0.51297 0.00000 0.11087
|
||
|
15 8D+1 0.00000 0.02100 0.00000 0.01734 0.00000
|
||
|
16 8D-1 0.00000 -0.00215 0.00000 0.25397 0.00000
|
||
|
17 8D+2 0.18109 0.00000 0.57460 0.00000 0.22277
|
||
|
18 8D-2 0.09932 0.00000 0.05076 0.00000 0.25762
|
||
|
19 9D 0 0.03276 0.00000 -0.26429 0.00000 -0.06223
|
||
|
20 9D+1 0.00000 -0.33821 0.00000 -0.10970 0.00000
|
||
|
21 9D-1 0.00000 0.11192 0.00000 0.61207 0.00000
|
||
|
22 9D+2 0.03649 0.00000 0.96743 0.00000 0.26297
|
||
|
23 9D-2 -0.42974 0.00000 -0.76247 0.00000 0.58055
|
||
|
24 10F 0 0.00000 0.00033 0.00000 0.41270 0.00000
|
||
|
25 10F+1 0.09646 0.00000 0.23581 0.00000 0.14346
|
||
|
26 10F-1 -0.27568 0.00000 -0.66029 0.00000 0.13645
|
||
|
27 10F+2 0.00000 -0.03476 0.00000 0.63904 0.00000
|
||
|
28 10F-2 0.00000 0.11687 0.00000 -0.01224 0.00000
|
||
|
29 10F+3 0.00910 0.00000 0.08309 0.00000 0.27880
|
||
|
30 10F-3 -0.26130 0.00000 -0.59772 0.00000 -0.01148
|
||
|
31 2 O 1S -0.00490 0.00000 -0.05175 0.00000 -0.02586
|
||
|
32 2S 0.32921 0.00000 0.91823 0.00000 -0.02032
|
||
|
33 3S 0.12423 0.00000 0.46080 0.00000 0.03448
|
||
|
34 4S 0.78336 0.00000 1.49904 0.00000 0.20919
|
||
|
35 5PX -0.51167 0.00000 0.45854 0.00000 -0.81759
|
||
|
36 5PY 0.01297 0.00000 -0.05549 0.00000 -0.28663
|
||
|
37 5PZ 0.00000 0.12030 0.00000 -1.03252 0.00000
|
||
|
38 6PX 0.56924 0.00000 -0.52814 0.00000 1.33216
|
||
|
39 6PY 0.55921 0.00000 1.51752 0.00000 0.43912
|
||
|
40 6PZ 0.00000 -0.13716 0.00000 1.70906 0.00000
|
||
|
41 7PX -0.41484 0.00000 0.28712 0.00000 -0.10117
|
||
|
42 7PY 0.13721 0.00000 0.29980 0.00000 0.02198
|
||
|
43 7PZ 0.00000 -0.03694 0.00000 -0.18336 0.00000
|
||
|
44 8D 0 0.03035 0.00000 0.06925 0.00000 0.00227
|
||
|
45 8D+1 0.00000 0.01184 0.00000 0.00726 0.00000
|
||
|
46 8D-1 0.00000 -0.00120 0.00000 -0.06186 0.00000
|
||
|
47 8D+2 0.02998 0.00000 0.08243 0.00000 0.02057
|
||
|
48 8D-2 -0.00155 0.00000 -0.03162 0.00000 -0.02905
|
||
|
49 9D 0 -0.08260 0.00000 -0.22736 0.00000 -0.05397
|
||
|
50 9D+1 0.00000 0.11363 0.00000 0.01972 0.00000
|
||
|
51 9D-1 0.00000 -0.06266 0.00000 0.73674 0.00000
|
||
|
52 9D+2 -0.14512 0.00000 -0.49644 0.00000 -0.18883
|
||
|
53 9D-2 -0.00052 0.00000 0.06911 0.00000 0.55262
|
||
|
54 10F 0 0.00000 0.00066 0.00000 0.12053 0.00000
|
||
|
55 10F+1 0.03186 0.00000 0.00882 0.00000 0.05411
|
||
|
56 10F-1 -0.02630 0.00000 -0.02462 0.00000 0.03585
|
||
|
57 10F+2 0.00000 -0.02497 0.00000 0.16398 0.00000
|
||
|
58 10F-2 0.00000 -0.06358 0.00000 -0.01267 0.00000
|
||
|
59 10F+3 0.03675 0.00000 -0.00131 0.00000 0.22457
|
||
|
60 10F-3 -0.02593 0.00000 -0.06863 0.00000 0.13290
|
||
|
61 3 H 1S -0.00271 0.00000 0.11282 0.00000 0.13281
|
||
|
62 2S -0.76099 0.00000 -2.90433 0.00000 -0.40219
|
||
|
63 3S 0.08706 0.00000 -0.49247 0.00000 -0.07035
|
||
|
64 4PX 0.55745 0.00000 0.09406 0.00000 0.09231
|
||
|
65 4PY 0.77970 0.00000 -0.35891 0.00000 -0.46287
|
||
|
66 4PZ 0.00000 1.17593 0.00000 0.12134 0.00000
|
||
|
67 5PX -0.89227 0.00000 -1.21084 0.00000 -0.11677
|
||
|
68 5PY -0.54732 0.00000 0.96827 0.00000 0.84190
|
||
|
69 5PZ 0.00000 -1.04730 0.00000 -0.21132 0.00000
|
||
|
70 6D 0 0.17224 0.00000 0.26148 0.00000 0.11475
|
||
|
71 6D+1 0.00000 -0.40118 0.00000 0.00491 0.00000
|
||
|
72 6D-1 0.00000 0.35063 0.00000 0.12906 0.00000
|
||
|
73 6D+2 -0.48192 0.00000 0.07180 0.00000 0.47960
|
||
|
74 6D-2 -0.27699 0.00000 -0.22274 0.00000 0.18450
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.77112 4.90227 5.03685 5.13722 5.54193
|
||
|
1 1 C 1S -0.25001 0.00000 0.05450 0.14987 -0.17139
|
||
|
2 2S -0.72867 0.00000 -0.36463 -0.21265 -0.34094
|
||
|
3 3S 0.33639 0.00000 -0.44868 -0.73616 0.34543
|
||
|
4 4S -0.58935 0.00000 -0.72533 -0.32254 -0.64021
|
||
|
5 5PX 0.14767 0.00000 0.24534 0.31696 -0.03992
|
||
|
6 5PY -0.20001 0.00000 -0.13903 -0.12637 -0.06611
|
||
|
7 5PZ 0.00000 0.12557 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.03379 0.00000 0.59977 0.59066 -2.13931
|
||
|
9 6PY -0.43475 0.00000 -0.33638 -0.86562 3.93456
|
||
|
10 6PZ 0.00000 -0.79826 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.27642 0.00000 0.36292 0.15501 -0.26001
|
||
|
12 7PY -0.26315 0.00000 -0.31319 0.08243 0.77645
|
||
|
13 7PZ 0.00000 0.03065 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.18364 0.00000 -0.00112 0.09157 -0.16770
|
||
|
15 8D+1 0.00000 0.52457 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 -0.26251 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.22336 0.00000 -0.43784 0.06058 0.67215
|
||
|
18 8D-2 -0.09671 0.00000 0.02309 0.35393 -0.58550
|
||
|
19 9D 0 0.15932 0.00000 0.04195 -0.14518 0.04455
|
||
|
20 9D+1 0.00000 0.37781 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.24463 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.27719 0.00000 -0.58200 0.04623 0.91386
|
||
|
23 9D-2 0.47139 0.00000 0.36277 -0.52320 -0.47747
|
||
|
24 10F 0 0.00000 0.57063 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.30150 0.00000 0.08466 0.07603 0.19985
|
||
|
26 10F-1 -0.30114 0.00000 -0.06370 0.23367 -0.29489
|
||
|
27 10F+2 0.00000 -0.19213 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.62678 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.05553 0.00000 0.97184 -0.68003 0.38724
|
||
|
30 10F-3 -0.01993 0.00000 0.09716 0.63463 0.05338
|
||
|
31 2 O 1S 0.02159 0.00000 0.00668 -0.02287 -0.15986
|
||
|
32 2S 0.28850 0.00000 -0.18429 -0.38611 0.00108
|
||
|
33 3S 0.08685 0.00000 -0.08446 -0.15205 0.37521
|
||
|
34 4S -0.31243 0.00000 -0.27489 0.09898 3.80434
|
||
|
35 5PX -0.27855 0.00000 -0.14642 0.19470 -0.04994
|
||
|
36 5PY 0.65583 0.00000 -0.10508 -0.39517 -0.64447
|
||
|
37 5PZ 0.00000 -0.03592 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.43695 0.00000 0.55460 -0.57490 0.21201
|
||
|
39 6PY -0.69545 0.00000 -0.10107 0.12885 1.99417
|
||
|
40 6PZ 0.00000 0.10138 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.01287 0.00000 -0.02458 -0.17124 0.09588
|
||
|
42 7PY 0.14168 0.00000 -0.07300 -0.14119 1.12229
|
||
|
43 7PZ 0.00000 -0.01144 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.02995 0.00000 -0.02898 0.03332 0.05964
|
||
|
45 8D+1 0.00000 -0.04601 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.01119 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.03347 0.00000 -0.07408 -0.03573 0.01124
|
||
|
48 8D-2 0.05180 0.00000 -0.14090 0.06753 0.00882
|
||
|
49 9D 0 0.04989 0.00000 -0.01503 -0.00616 -0.38887
|
||
|
50 9D+1 0.00000 0.07199 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.07808 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.14216 0.00000 0.13382 0.01325 -0.65014
|
||
|
53 9D-2 0.15857 0.00000 0.44996 -0.39658 0.20286
|
||
|
54 10F 0 0.00000 0.11760 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.08648 0.00000 0.02578 0.15890 0.38586
|
||
|
56 10F-1 -0.12581 0.00000 0.19670 0.22334 0.21219
|
||
|
57 10F+2 0.00000 -0.15025 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 -0.16327 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.01912 0.00000 0.11293 -0.09551 -0.21316
|
||
|
60 10F-3 -0.17485 0.00000 -0.18731 0.11430 -0.04670
|
||
|
61 3 H 1S -0.43025 0.00000 -0.47469 -0.60854 -0.07455
|
||
|
62 2S 1.08861 0.00000 1.74851 1.21779 -3.34406
|
||
|
63 3S 0.46504 0.00000 0.41560 0.15572 -0.06400
|
||
|
64 4PX -0.71474 0.00000 -0.47823 0.09957 -0.73511
|
||
|
65 4PY 0.39591 0.00000 -0.21522 0.47615 0.35355
|
||
|
66 4PZ 0.00000 0.42883 0.00000 0.00000 0.00000
|
||
|
67 5PX 1.19303 0.00000 0.77181 0.98709 -1.41056
|
||
|
68 5PY -0.23264 0.00000 -1.02078 -0.60151 0.87571
|
||
|
69 5PZ 0.00000 0.66726 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.01628 0.00000 -0.30250 -0.57570 0.42221
|
||
|
71 6D+1 0.00000 1.04758 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 -0.69344 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.59257 0.00000 -0.60888 0.76480 -0.44218
|
||
|
74 6D-2 -0.15687 0.00000 -0.87473 -0.38736 0.63704
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.59422 5.60146 6.02244 6.11073 6.59790
|
||
|
1 1 C 1S 0.00000 -0.09054 0.00000 -0.10164 0.17705
|
||
|
2 2S 0.00000 -0.31705 0.00000 -0.61503 -0.28118
|
||
|
3 3S 0.00000 0.07867 0.00000 -0.04954 -0.72614
|
||
|
4 4S 0.00000 -0.42541 0.00000 -0.72228 -0.53138
|
||
|
5 5PX 0.00000 0.05775 0.00000 0.10085 -0.00364
|
||
|
6 5PY 0.00000 -0.07821 0.00000 -0.08925 0.60072
|
||
|
7 5PZ -0.02702 0.00000 0.04527 0.00000 0.00000
|
||
|
8 6PX 0.00000 -0.90452 0.00000 -0.31580 -0.03629
|
||
|
9 6PY 0.00000 1.62964 0.00000 1.30808 0.41030
|
||
|
10 6PZ 0.16395 0.00000 -0.23039 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.06993 0.00000 0.12420 0.06459
|
||
|
12 7PY 0.00000 0.36976 0.00000 0.25503 0.21766
|
||
|
13 7PZ 0.00046 0.00000 0.00946 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.08183 0.00000 0.09809 0.31437
|
||
|
15 8D+1 -0.09372 0.00000 -0.01559 0.00000 0.00000
|
||
|
16 8D-1 0.03580 0.00000 -0.07330 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.34542 0.00000 0.12897 0.58470
|
||
|
18 8D-2 0.00000 -0.19132 0.00000 -0.19930 0.09746
|
||
|
19 9D 0 0.00000 -0.00525 0.00000 0.09281 -0.03978
|
||
|
20 9D+1 -0.11702 0.00000 0.07532 0.00000 0.00000
|
||
|
21 9D-1 0.06711 0.00000 -0.13716 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.51074 0.00000 0.12229 -0.11081
|
||
|
23 9D-2 0.00000 -0.28213 0.00000 -0.29067 -0.02060
|
||
|
24 10F 0 -0.20399 0.00000 0.17894 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.28274 0.00000 0.13989 -0.00242
|
||
|
26 10F-1 0.00000 -0.11299 0.00000 -0.47394 -0.03844
|
||
|
27 10F+2 0.12877 0.00000 -0.06573 0.00000 0.00000
|
||
|
28 10F-2 -0.08390 0.00000 0.60326 0.00000 0.00000
|
||
|
29 10F+3 0.00000 -0.00165 0.00000 0.20542 -0.01728
|
||
|
30 10F-3 0.00000 0.13221 0.00000 0.42053 -0.14015
|
||
|
31 2 O 1S 0.00000 -0.07847 0.00000 -0.09369 -0.25747
|
||
|
32 2S 0.00000 -0.04202 0.00000 -0.17573 -0.55435
|
||
|
33 3S 0.00000 0.16260 0.00000 0.15101 0.42067
|
||
|
34 4S 0.00000 1.80011 0.00000 1.63480 1.41550
|
||
|
35 5PX 0.00000 -0.01979 0.00000 0.03981 -0.02226
|
||
|
36 5PY 0.00000 -0.31227 0.00000 -0.28067 -0.36767
|
||
|
37 5PZ 0.00637 0.00000 0.00806 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.04131 0.00000 -0.02111 0.03810
|
||
|
39 6PY 0.00000 0.89480 0.00000 0.75904 0.97863
|
||
|
40 6PZ -0.01302 0.00000 -0.00432 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.01429 0.00000 -0.06129 -0.03929
|
||
|
42 7PY 0.00000 0.51623 0.00000 0.48523 0.34434
|
||
|
43 7PZ 0.00444 0.00000 -0.02266 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.05765 0.00000 -0.23332 -0.22316
|
||
|
45 8D+1 0.03609 0.00000 0.20674 0.00000 0.00000
|
||
|
46 8D-1 -0.00935 0.00000 -0.02511 0.00000 0.00000
|
||
|
47 8D+2 0.00000 -0.00657 0.00000 0.06976 -0.44855
|
||
|
48 8D-2 0.00000 0.04533 0.00000 -0.12428 0.04776
|
||
|
49 9D 0 0.00000 -0.17424 0.00000 -0.20397 -0.21010
|
||
|
50 9D+1 -0.00463 0.00000 0.07690 0.00000 0.00000
|
||
|
51 9D-1 -0.00878 0.00000 0.01385 0.00000 0.00000
|
||
|
52 9D+2 0.00000 -0.28825 0.00000 -0.19631 -0.35854
|
||
|
53 9D-2 0.00000 0.03241 0.00000 0.06779 -0.00347
|
||
|
54 10F 0 0.78405 0.00000 -0.06848 0.00000 0.00000
|
||
|
55 10F+1 0.00000 -0.87506 0.00000 -0.04231 -0.02095
|
||
|
56 10F-1 0.00000 0.18333 0.00000 -0.75081 -0.54557
|
||
|
57 10F+2 -0.58667 0.00000 0.07836 0.00000 0.00000
|
||
|
58 10F-2 0.13081 0.00000 1.00729 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.13676 0.00000 0.07301 -0.08041
|
||
|
60 10F-3 0.00000 -0.04856 0.00000 0.55766 -0.79024
|
||
|
61 3 H 1S 0.00000 -0.23640 0.00000 -0.49966 0.06428
|
||
|
62 2S 0.00000 -1.20235 0.00000 -0.19943 -0.03798
|
||
|
63 3S 0.00000 0.04299 0.00000 0.18920 0.02773
|
||
|
64 4PX 0.00000 -0.38030 0.00000 -0.44218 0.10335
|
||
|
65 4PY 0.00000 0.33067 0.00000 0.23558 0.00440
|
||
|
66 4PZ -0.09500 0.00000 0.20770 0.00000 0.00000
|
||
|
67 5PX 0.00000 -0.32265 0.00000 0.00155 -0.11040
|
||
|
68 5PY 0.00000 0.27060 0.00000 -0.28647 -0.01746
|
||
|
69 5PZ -0.16240 0.00000 0.21360 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.13399 0.00000 -0.05295 0.02904
|
||
|
71 6D+1 -0.17687 0.00000 0.34938 0.00000 0.00000
|
||
|
72 6D-1 0.17431 0.00000 -0.11448 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.02784 0.00000 -0.22258 0.11825
|
||
|
74 6D-2 0.00000 0.20258 0.00000 -0.08881 0.01026
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.64396 6.79898 6.80165 6.98916 7.26766
|
||
|
1 1 C 1S 0.00000 0.04509 0.00000 0.03790 0.00000
|
||
|
2 2S 0.00000 0.22812 0.00000 0.09150 0.00000
|
||
|
3 3S 0.00000 -0.05756 0.00000 -0.08490 0.00000
|
||
|
4 4S 0.00000 -0.13905 0.00000 -0.05324 0.00000
|
||
|
5 5PX 0.00000 -0.04011 0.00000 0.04993 0.00000
|
||
|
6 5PY 0.00000 0.05292 0.00000 -0.14151 0.00000
|
||
|
7 5PZ -0.00277 0.00000 0.00551 0.00000 0.01082
|
||
|
8 6PX 0.00000 0.20532 0.00000 -0.45310 0.00000
|
||
|
9 6PY 0.00000 -0.30167 0.00000 0.45597 0.00000
|
||
|
10 6PZ -0.48776 0.00000 0.00363 0.00000 -0.84885
|
||
|
11 7PX 0.00000 0.10852 0.00000 0.18976 0.00000
|
||
|
12 7PY 0.00000 -0.13544 0.00000 -0.06835 0.00000
|
||
|
13 7PZ 0.07154 0.00000 -0.03549 0.00000 -0.10311
|
||
|
14 8D 0 0.00000 -0.05364 0.00000 0.03266 0.00000
|
||
|
15 8D+1 -0.00518 0.00000 -0.00365 0.00000 0.00607
|
||
|
16 8D-1 0.59045 0.00000 -0.03696 0.00000 0.48291
|
||
|
17 8D+2 0.00000 0.00737 0.00000 -0.12738 0.00000
|
||
|
18 8D-2 0.00000 -0.21217 0.00000 0.53211 0.00000
|
||
|
19 9D 0 0.00000 0.15320 0.00000 0.00920 0.00000
|
||
|
20 9D+1 0.00983 0.00000 0.20659 0.00000 -0.00780
|
||
|
21 9D-1 0.15479 0.00000 -0.04811 0.00000 0.63857
|
||
|
22 9D+2 0.00000 -0.17841 0.00000 -0.33667 0.00000
|
||
|
23 9D-2 0.00000 0.07255 0.00000 0.01838 0.00000
|
||
|
24 10F 0 0.39144 0.00000 -0.01174 0.00000 0.32632
|
||
|
25 10F+1 0.00000 -0.05026 0.00000 0.14196 0.00000
|
||
|
26 10F-1 0.00000 -0.08797 0.00000 -0.20267 0.00000
|
||
|
27 10F+2 0.52378 0.00000 -0.06714 0.00000 0.42015
|
||
|
28 10F-2 0.02972 0.00000 -0.15578 0.00000 -0.00037
|
||
|
29 10F+3 0.00000 -0.19362 0.00000 1.03484 0.00000
|
||
|
30 10F-3 0.00000 0.14289 0.00000 0.02011 0.00000
|
||
|
31 2 O 1S 0.00000 0.03487 0.00000 0.01499 0.00000
|
||
|
32 2S 0.00000 0.03403 0.00000 0.03749 0.00000
|
||
|
33 3S 0.00000 -0.08890 0.00000 -0.02439 0.00000
|
||
|
34 4S 0.00000 -0.33380 0.00000 -0.01629 0.00000
|
||
|
35 5PX 0.00000 0.06418 0.00000 -0.25450 0.00000
|
||
|
36 5PY 0.00000 0.01801 0.00000 0.00759 0.00000
|
||
|
37 5PZ -0.27484 0.00000 0.02449 0.00000 -0.23384
|
||
|
38 6PX 0.00000 -0.17722 0.00000 0.81089 0.00000
|
||
|
39 6PY 0.00000 -0.13870 0.00000 0.04014 0.00000
|
||
|
40 6PZ 0.72399 0.00000 -0.06935 0.00000 0.66343
|
||
|
41 7PX 0.00000 -0.01017 0.00000 -0.07700 0.00000
|
||
|
42 7PY 0.00000 -0.09914 0.00000 0.03828 0.00000
|
||
|
43 7PZ 0.01759 0.00000 0.00593 0.00000 0.53198
|
||
|
44 8D 0 0.00000 0.94546 0.00000 0.28232 0.00000
|
||
|
45 8D+1 0.08441 0.00000 1.15397 0.00000 -0.00256
|
||
|
46 8D-1 0.68647 0.00000 -0.04636 0.00000 -1.00708
|
||
|
47 8D+2 0.00000 -0.55857 0.00000 -0.17588 0.00000
|
||
|
48 8D-2 0.00000 -0.25548 0.00000 0.69010 0.00000
|
||
|
49 9D 0 0.00000 -0.53636 0.00000 -0.22771 0.00000
|
||
|
50 9D+1 -0.03521 0.00000 -0.68834 0.00000 0.00264
|
||
|
51 9D-1 0.26680 0.00000 -0.02612 0.00000 1.38749
|
||
|
52 9D+2 0.00000 0.38253 0.00000 0.13608 0.00000
|
||
|
53 9D-2 0.00000 -0.03267 0.00000 0.31199 0.00000
|
||
|
54 10F 0 -0.54904 0.00000 0.03117 0.00000 -0.48771
|
||
|
55 10F+1 0.00000 0.05954 0.00000 -0.18582 0.00000
|
||
|
56 10F-1 0.00000 -0.17687 0.00000 -0.11963 0.00000
|
||
|
57 10F+2 -0.71699 0.00000 0.05032 0.00000 -0.63010
|
||
|
58 10F-2 0.02393 0.00000 -0.23415 0.00000 0.00006
|
||
|
59 10F+3 0.00000 0.24367 0.00000 -0.80577 0.00000
|
||
|
60 10F-3 0.00000 0.12444 0.00000 0.19070 0.00000
|
||
|
61 3 H 1S 0.00000 -0.04771 0.00000 -0.12664 0.00000
|
||
|
62 2S 0.00000 0.31021 0.00000 -0.04153 0.00000
|
||
|
63 3S 0.00000 0.09739 0.00000 0.08188 0.00000
|
||
|
64 4PX 0.00000 -0.04106 0.00000 -0.15114 0.00000
|
||
|
65 4PY 0.00000 0.07116 0.00000 -0.25207 0.00000
|
||
|
66 4PZ 0.00827 0.00000 -0.05501 0.00000 0.00248
|
||
|
67 5PX 0.00000 0.08741 0.00000 -0.25858 0.00000
|
||
|
68 5PY 0.00000 -0.06071 0.00000 -0.26351 0.00000
|
||
|
69 5PZ 0.02479 0.00000 0.12555 0.00000 -0.01415
|
||
|
70 6D 0 0.00000 -0.00182 0.00000 -0.00171 0.00000
|
||
|
71 6D+1 0.05856 0.00000 -0.00902 0.00000 0.00631
|
||
|
72 6D-1 0.08057 0.00000 -0.05968 0.00000 -0.01078
|
||
|
73 6D+2 0.00000 0.00980 0.00000 -0.40919 0.00000
|
||
|
74 6D-2 0.00000 0.08397 0.00000 -0.28570 0.00000
|
||
|
71 72 73 74
|
||
|
V V V V
|
||
|
Eigenvalues -- 7.34573 7.50146 9.41824 12.73457
|
||
|
1 1 C 1S -0.03348 -0.02359 -1.51067 1.21279
|
||
|
2 2S -0.16924 -0.84582 -6.91794 6.29957
|
||
|
3 3S 0.02919 -0.65825 1.94970 -1.62322
|
||
|
4 4S 0.03659 -0.34668 -3.73402 1.64842
|
||
|
5 5PX 0.04537 0.02529 -0.27285 0.01319
|
||
|
6 5PY -0.00716 0.53314 0.10939 -0.00373
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.96916 -0.04325 4.26416 -1.08019
|
||
|
9 6PY 0.08131 0.61058 -1.52450 -3.79157
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.17907 0.07238 1.11749 -0.14047
|
||
|
12 7PY -0.02536 0.00378 0.03961 -0.17482
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.01817 0.09697 0.39160 -0.75161
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.03435 0.19082 -0.13664 -0.91339
|
||
|
18 8D-2 0.53992 -0.01269 0.49637 -0.20877
|
||
|
19 9D 0 -0.00234 -0.09490 1.25025 -1.14799
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.10681 -0.16269 -0.54184 -1.53156
|
||
|
23 9D-2 0.78346 -0.11256 1.55214 -0.48004
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.16255 0.01341 -0.41481 0.10349
|
||
|
26 10F-1 0.00361 0.12804 0.24201 0.55793
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.60741 0.01970 -0.18690 0.04277
|
||
|
30 10F-3 -0.05543 0.25720 -0.55916 1.01723
|
||
|
31 2 O 1S -0.02199 0.09641 -0.74901 -1.30914
|
||
|
32 2S -0.02873 -0.08303 -2.12435 -4.74131
|
||
|
33 3S 0.05866 -0.44747 1.34792 2.17829
|
||
|
34 4S 0.14524 1.42309 3.86646 -3.01701
|
||
|
35 5PX -0.27932 0.00618 0.00933 0.00882
|
||
|
36 5PY 0.00155 -0.41079 -0.08251 0.54864
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.79878 -0.01172 -0.05464 -0.01712
|
||
|
39 6PY 0.03960 0.69259 0.50700 -3.51185
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.60080 -0.07035 -0.16836 -0.05271
|
||
|
42 7PY 0.09001 0.88666 1.33645 -1.14968
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.02339 0.56071 0.14634 0.14352
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.07594 0.96230 0.06636 0.24975
|
||
|
48 8D-2 -0.95861 0.07516 0.03800 0.01391
|
||
|
49 9D 0 -0.02032 -0.68746 -0.36169 0.56641
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 -0.08288 -1.15858 -0.40118 1.00981
|
||
|
53 9D-2 1.48363 -0.07119 -0.22841 -0.01494
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 -0.21258 0.00006 0.04155 -0.00384
|
||
|
56 10F-1 0.01109 -0.37353 0.03846 0.20086
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.83513 0.01025 0.10764 0.00250
|
||
|
60 10F-3 -0.02064 -0.43329 -0.03668 0.30816
|
||
|
61 3 H 1S 0.03547 -0.09354 0.00949 -0.07595
|
||
|
62 2S 0.00548 -0.05024 7.20140 -1.76850
|
||
|
63 3S -0.06822 0.07245 0.85197 -0.25501
|
||
|
64 4PX -0.03980 -0.04994 0.58852 -0.20358
|
||
|
65 4PY -0.14049 0.02134 -0.35674 0.22395
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.06163 -0.03523 2.98518 -0.96421
|
||
|
68 5PY 0.19911 -0.04077 -2.21278 0.39949
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.03234 -0.03459 -0.48425 0.16827
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.02024 -0.01006 0.27545 -0.07694
|
||
|
74 6D-2 -0.09018 -0.00691 -0.78374 0.33604
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99747
|
||
|
2 2S -0.10744 0.25484
|
||
|
3 3S 0.01622 0.06078 0.01638
|
||
|
4 4S -0.05914 0.17504 0.04304 0.23369
|
||
|
5 5PX -0.01200 0.03869 0.01068 0.09343 0.08187
|
||
|
6 5PY -0.00724 0.02915 0.00663 0.07959 0.01586
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX -0.01521 0.05489 0.01511 0.13668 0.11208
|
||
|
9 6PY -0.01481 0.05022 0.01178 0.10261 0.02423
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.01392 0.04326 0.01130 0.08746 0.05874
|
||
|
12 7PY -0.01496 0.04444 0.01100 0.06025 0.02442
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00127 -0.00398 -0.00094 0.00143 0.00190
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00082 -0.00237 -0.00062 0.00296 -0.00017
|
||
|
18 8D-2 -0.00008 0.00055 0.00025 0.00806 0.00405
|
||
|
19 9D 0 0.00251 -0.00579 -0.00136 -0.00257 0.00048
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00061 -0.00080 -0.00018 0.00170 -0.00084
|
||
|
23 9D-2 0.00042 0.00162 0.00060 0.01504 0.00753
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 -0.00027 0.00080 0.00019 0.00022 -0.00035
|
||
|
26 10F-1 -0.00004 0.00026 0.00007 -0.00075 -0.00018
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.00024 0.00074 0.00018 0.00124 -0.00068
|
||
|
30 10F-3 -0.00124 0.00389 0.00094 0.00088 -0.00013
|
||
|
31 2 O 1S 0.00549 -0.00581 -0.00079 0.00156 0.00157
|
||
|
32 2S -0.01092 0.00866 0.00025 -0.00817 -0.00469
|
||
|
33 3S -0.00187 0.00015 -0.00049 -0.00289 -0.00153
|
||
|
34 4S 0.01427 -0.04456 -0.01209 -0.01993 -0.00900
|
||
|
35 5PX 0.00527 -0.01882 -0.00494 -0.06165 0.00159
|
||
|
36 5PY -0.02529 0.05684 0.01448 -0.02719 -0.00518
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00633 -0.02280 -0.00599 -0.07633 0.00338
|
||
|
39 6PY -0.03091 0.06817 0.01738 -0.03354 -0.00589
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.01018 -0.03409 -0.00900 -0.09413 -0.02311
|
||
|
42 7PY -0.00961 0.02019 0.00551 -0.03550 -0.00920
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00077 -0.00165 -0.00040 0.00047 0.00013
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00132 -0.00295 -0.00073 0.00063 0.00005
|
||
|
48 8D-2 -0.00028 0.00084 0.00023 0.00146 0.00213
|
||
|
49 9D 0 0.00120 -0.00215 -0.00054 0.00235 0.00056
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00295 -0.00601 -0.00149 0.00191 -0.00002
|
||
|
53 9D-2 -0.00041 0.00132 0.00036 0.00116 0.00391
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00003 -0.00009 -0.00002 -0.00015 -0.00017
|
||
|
56 10F-1 0.00032 -0.00073 -0.00018 0.00045 0.00012
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00016 -0.00043 -0.00012 -0.00052 -0.00112
|
||
|
60 10F-3 0.00057 -0.00130 -0.00032 0.00041 0.00002
|
||
|
61 3 H 1S -0.01231 0.02862 0.00577 -0.01350 -0.04026
|
||
|
62 2S -0.00689 0.01307 0.00113 -0.05932 -0.07961
|
||
|
63 3S 0.00741 -0.02761 -0.00774 -0.06903 -0.04715
|
||
|
64 4PX -0.00162 0.00383 0.00085 0.00225 -0.00149
|
||
|
65 4PY 0.00053 -0.00086 -0.00014 0.00145 0.00281
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.00025 0.00229 0.00047 0.00365 -0.00162
|
||
|
68 5PY -0.00067 0.00160 0.00047 0.00415 0.00412
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00016 -0.00025 -0.00005 -0.00012 0.00037
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 -0.00024 0.00060 0.00014 0.00111 0.00035
|
||
|
74 6D-2 0.00023 -0.00009 0.00001 0.00021 0.00107
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.07404
|
||
|
7 5PZ 0.00000 0.02751
|
||
|
8 6PX 0.03071 0.00000 0.15478
|
||
|
9 6PY 0.07938 0.00000 0.04273 0.08719
|
||
|
10 6PZ 0.00000 0.03671 0.00000 0.00000 0.04897
|
||
|
11 7PX 0.02301 0.00000 0.08223 0.03102 0.00000
|
||
|
12 7PY 0.02219 0.00000 0.03604 0.02795 0.00000
|
||
|
13 7PZ 0.00000 0.01860 0.00000 0.00000 0.02482
|
||
|
14 8D 0 0.00243 0.00000 0.00293 0.00236 0.00000
|
||
|
15 8D+1 0.00000 -0.00018 0.00000 0.00000 -0.00024
|
||
|
16 8D-1 0.00000 -0.00402 0.00000 0.00000 -0.00536
|
||
|
17 8D+2 0.00622 0.00000 0.00060 0.00619 0.00000
|
||
|
18 8D-2 0.00026 0.00000 0.00590 0.00111 0.00000
|
||
|
19 9D 0 0.00133 0.00000 0.00082 0.00085 0.00000
|
||
|
20 9D+1 0.00000 -0.00085 0.00000 0.00000 -0.00113
|
||
|
21 9D-1 0.00000 -0.00682 0.00000 0.00000 -0.00910
|
||
|
22 9D+2 0.00333 0.00000 -0.00055 0.00334 0.00000
|
||
|
23 9D-2 0.00332 0.00000 0.01114 0.00475 0.00000
|
||
|
24 10F 0 0.00000 -0.00093 0.00000 0.00000 -0.00124
|
||
|
25 10F+1 -0.00024 0.00000 -0.00048 -0.00018 0.00000
|
||
|
26 10F-1 -0.00091 0.00000 -0.00038 -0.00094 0.00000
|
||
|
27 10F+2 0.00000 -0.00136 0.00000 0.00000 -0.00182
|
||
|
28 10F-2 0.00000 -0.00005 0.00000 0.00000 -0.00007
|
||
|
29 10F+3 0.00014 0.00000 -0.00079 0.00031 0.00000
|
||
|
30 10F-3 -0.00154 0.00000 -0.00040 -0.00130 0.00000
|
||
|
31 2 O 1S 0.01593 0.00000 0.00644 0.01290 0.00000
|
||
|
32 2S -0.03669 0.00000 -0.01483 -0.03389 0.00000
|
||
|
33 3S -0.00919 0.00000 -0.00428 -0.00863 0.00000
|
||
|
34 4S -0.00399 0.00000 -0.01506 -0.00537 0.00000
|
||
|
35 5PX -0.00777 0.00000 -0.00317 -0.01514 0.00000
|
||
|
36 5PY -0.06378 0.00000 -0.01432 -0.06317 0.00000
|
||
|
37 5PZ 0.00000 0.04814 0.00000 0.00000 0.06423
|
||
|
38 6PX -0.00935 0.00000 -0.00212 -0.01853 0.00000
|
||
|
39 6PY -0.07841 0.00000 -0.01695 -0.07770 0.00000
|
||
|
40 6PZ 0.00000 0.06219 0.00000 0.00000 0.08296
|
||
|
41 7PX -0.01532 0.00000 -0.03735 -0.02562 0.00000
|
||
|
42 7PY -0.04551 0.00000 -0.01736 -0.04718 0.00000
|
||
|
43 7PZ 0.00000 0.04231 0.00000 0.00000 0.05645
|
||
|
44 8D 0 0.00159 0.00000 0.00038 0.00154 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00177 0.00000 0.00000 0.00236
|
||
|
47 8D+2 0.00277 0.00000 0.00042 0.00267 0.00000
|
||
|
48 8D-2 0.00040 0.00000 0.00284 0.00049 0.00000
|
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67 5PX -0.00008 0.00000 0.00000 -0.00006 -0.00017
|
||
|
68 5PY 0.00002 0.00000 0.00000 0.00005 0.00007
|
||
|
69 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
71 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
73 6D+2 -0.00001 0.00000 0.00000 -0.00001 -0.00002
|
||
|
74 6D-2 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
31 32 33 34 35
|
||
|
31 2 O 1S 1.00080
|
||
|
32 2S -0.12300 0.28034
|
||
|
33 3S 0.01074 0.07753 0.02360
|
||
|
34 4S -0.06734 0.17374 0.04935 0.12691
|
||
|
35 5PX -0.00100 0.00239 0.00088 0.00374 0.13183
|
||
|
36 5PY 0.01186 -0.03124 -0.01060 -0.05874 0.00226
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.00122 0.00280 0.00104 0.00448 0.16738
|
||
|
39 6PY 0.01034 -0.03795 -0.01308 -0.07156 0.00208
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX -0.00157 0.00382 0.00133 0.00627 0.13316
|
||
|
42 7PY 0.01571 -0.04233 -0.01301 -0.05047 0.00459
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00022 -0.00077 -0.00017 0.00047 -0.00007
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00041 -0.00106 -0.00022 0.00103 -0.00002
|
||
|
48 8D-2 0.00005 -0.00017 -0.00005 -0.00022 0.00240
|
||
|
49 9D 0 0.00079 -0.00105 -0.00018 0.00129 -0.00026
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00137 -0.00140 -0.00017 0.00300 0.00001
|
||
|
53 9D-2 0.00004 -0.00023 -0.00006 -0.00032 0.00806
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00001 -0.00002 0.00000 0.00001 -0.00009
|
||
|
56 10F-1 0.00037 -0.00065 -0.00015 0.00010 -0.00007
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00003 0.00000 0.00000 0.00009 -0.00173
|
||
|
60 10F-3 0.00045 -0.00080 -0.00018 0.00032 0.00003
|
||
|
61 3 H 1S 0.00181 -0.00447 -0.00118 -0.00209 0.01565
|
||
|
62 2S 0.00773 -0.01556 -0.00382 -0.00124 0.04942
|
||
|
63 3S -0.00174 0.00526 0.00181 0.01020 0.04306
|
||
|
64 4PX 0.00063 -0.00134 -0.00036 -0.00074 0.00034
|
||
|
65 4PY -0.00020 0.00043 0.00011 0.00015 -0.00011
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00286 -0.00600 -0.00154 -0.00168 0.00288
|
||
|
68 5PY -0.00175 0.00335 0.00087 0.00109 -0.00302
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00022 0.00060 0.00016 0.00026 -0.00001
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00031 -0.00058 -0.00015 -0.00016 0.00034
|
||
|
74 6D-2 -0.00044 0.00092 0.00024 0.00027 0.00005
|
||
|
36 37 38 39 40
|
||
|
36 5PY 0.10182
|
||
|
37 5PZ 0.00000 0.08424
|
||
|
38 6PX 0.00270 0.00000 0.21253
|
||
|
39 6PY 0.12440 0.00000 0.00245 0.15203
|
||
|
40 6PZ 0.00000 0.10881 0.00000 0.00000 0.14055
|
||
|
41 7PX 0.00563 0.00000 0.16864 0.00610 0.00000
|
||
|
42 7PY 0.07082 0.00000 0.00560 0.08658 0.00000
|
||
|
43 7PZ 0.00000 0.07403 0.00000 0.00000 0.09563
|
||
|
44 8D 0 -0.00220 0.00000 -0.00008 -0.00269 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00310 0.00000 0.00000 0.00401
|
||
|
47 8D+2 -0.00394 0.00000 -0.00003 -0.00481 0.00000
|
||
|
48 8D-2 -0.00015 0.00000 0.00309 -0.00018 0.00000
|
||
|
49 9D 0 -0.00502 0.00000 -0.00032 -0.00614 0.00000
|
||
|
50 9D+1 0.00000 -0.00023 0.00000 0.00000 -0.00029
|
||
|
51 9D-1 0.00000 0.00916 0.00000 0.00000 0.01183
|
||
|
52 9D+2 -0.00930 0.00000 0.00002 -0.01137 0.00000
|
||
|
53 9D-2 -0.00022 0.00000 0.01030 -0.00029 0.00000
|
||
|
54 10F 0 0.00000 -0.00087 0.00000 0.00000 -0.00113
|
||
|
55 10F+1 -0.00002 0.00000 -0.00012 -0.00003 0.00000
|
||
|
56 10F-1 -0.00119 0.00000 -0.00008 -0.00146 0.00000
|
||
|
57 10F+2 0.00000 -0.00159 0.00000 0.00000 -0.00205
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.00001 0.00000 -0.00222 -0.00001 0.00000
|
||
|
60 10F-3 -0.00190 0.00000 0.00004 -0.00233 0.00000
|
||
|
61 3 H 1S -0.00531 0.00000 0.01935 -0.00727 0.00000
|
||
|
62 2S -0.01580 0.00000 0.06163 -0.02065 0.00000
|
||
|
63 3S -0.00462 0.00000 0.05390 -0.00618 0.00000
|
||
|
64 4PX -0.00120 0.00000 0.00042 -0.00152 0.00000
|
||
|
65 4PY 0.00022 0.00000 -0.00011 0.00030 0.00000
|
||
|
66 4PZ 0.00000 0.00085 0.00000 0.00000 0.00109
|
||
|
67 5PX -0.00590 0.00000 0.00366 -0.00731 0.00000
|
||
|
68 5PY 0.00142 0.00000 -0.00377 0.00180 0.00000
|
||
|
69 5PZ 0.00000 0.00186 0.00000 0.00000 0.00241
|
||
|
70 6D 0 0.00029 0.00000 -0.00001 0.00036 0.00000
|
||
|
71 6D+1 0.00000 0.00027 0.00000 0.00000 0.00034
|
||
|
72 6D-1 0.00000 -0.00022 0.00000 0.00000 -0.00029
|
||
|
73 6D+2 -0.00076 0.00000 0.00043 -0.00094 0.00000
|
||
|
74 6D-2 0.00070 0.00000 0.00008 0.00087 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.14209
|
||
|
42 7PY 0.00893 0.05232
|
||
|
43 7PZ 0.00000 0.00000 0.06506
|
||
|
44 8D 0 -0.00014 -0.00140 0.00000 0.00006
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00273 0.00000 0.00000
|
||
|
47 8D+2 -0.00010 -0.00252 0.00000 0.00010 0.00000
|
||
|
48 8D-2 0.00179 -0.00020 0.00000 0.00000 0.00000
|
||
|
49 9D 0 -0.00055 -0.00337 0.00000 0.00012 0.00000
|
||
|
50 9D+1 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00805 0.00000 0.00000
|
||
|
52 9D+2 -0.00015 -0.00609 0.00000 0.00022 0.00000
|
||
|
53 9D-2 0.00697 -0.00027 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 -0.00077 0.00000 0.00000
|
||
|
55 10F+1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 -0.00013 -0.00076 0.00000 0.00003 0.00000
|
||
|
57 10F+2 0.00000 0.00000 -0.00140 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.00142 0.00004 0.00000 0.00000 0.00000
|
||
|
60 10F-3 -0.00001 -0.00121 0.00000 0.00005 0.00000
|
||
|
61 3 H 1S 0.02658 -0.00368 0.00000 0.00008 0.00000
|
||
|
62 2S 0.07201 -0.00726 0.00000 0.00037 0.00000
|
||
|
63 3S 0.05760 0.00072 0.00000 0.00008 0.00000
|
||
|
64 4PX 0.00064 -0.00096 0.00000 0.00003 0.00000
|
||
|
65 4PY -0.00090 0.00007 0.00000 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00074 0.00000 0.00000
|
||
|
67 5PX 0.00310 -0.00383 0.00000 0.00016 0.00000
|
||
|
68 5PY -0.00421 0.00046 0.00000 -0.00005 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.00164 0.00000 0.00000
|
||
|
70 6D 0 -0.00011 0.00016 0.00000 -0.00001 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
73 6D+2 0.00020 -0.00055 0.00000 0.00002 0.00000
|
||
|
74 6D-2 -0.00023 0.00040 0.00000 -0.00002 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8D-1 0.00011
|
||
|
47 8D+2 0.00000 0.00017
|
||
|
48 8D-2 0.00000 0.00000 0.00010
|
||
|
49 9D 0 0.00000 0.00021 0.00001 0.00028
|
||
|
50 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00034 0.00000 0.00000 0.00000 -0.00002
|
||
|
52 9D+2 0.00000 0.00040 0.00001 0.00050 0.00000
|
||
|
53 9D-2 0.00000 0.00001 0.00025 0.00002 0.00000
|
||
|
54 10F 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00005 0.00000 0.00007 0.00000
|
||
|
57 10F+2 -0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00009 0.00000 0.00011 0.00000
|
||
|
61 3 H 1S 0.00000 0.00025 -0.00068 0.00040 0.00000
|
||
|
62 2S 0.00000 0.00086 -0.00105 0.00096 0.00000
|
||
|
63 3S 0.00000 0.00028 -0.00043 0.00003 0.00000
|
||
|
64 4PX 0.00000 0.00005 -0.00002 0.00009 0.00000
|
||
|
65 4PY 0.00000 -0.00001 0.00007 -0.00002 0.00000
|
||
|
66 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 0.00028 0.00003 0.00039 0.00000
|
||
|
68 5PY 0.00000 -0.00009 0.00005 -0.00010 0.00000
|
||
|
69 5PZ 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 -0.00002 0.00001 -0.00002 0.00000
|
||
|
71 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00003 0.00002 0.00005 0.00000
|
||
|
74 6D-2 0.00000 -0.00004 0.00003 -0.00005 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00100
|
||
|
52 9D+2 0.00000 0.00092
|
||
|
53 9D-2 0.00000 0.00001 0.00067
|
||
|
54 10F 0 -0.00009 0.00000 0.00000 0.00001
|
||
|
55 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
57 10F+2 -0.00017 0.00000 0.00000 0.00002 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00001 -0.00016 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00020 0.00001 0.00000 0.00000
|
||
|
61 3 H 1S 0.00000 0.00089 -0.00070 0.00000 0.00008
|
||
|
62 2S 0.00000 0.00244 -0.00039 0.00000 0.00015
|
||
|
63 3S 0.00000 0.00079 0.00044 0.00000 0.00007
|
||
|
64 4PX 0.00000 0.00015 -0.00003 0.00000 0.00000
|
||
|
65 4PY 0.00000 -0.00005 0.00011 0.00000 -0.00001
|
||
|
66 4PZ 0.00009 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 5PX 0.00000 0.00068 0.00014 0.00000 0.00000
|
||
|
68 5PY 0.00000 -0.00023 0.00000 0.00000 -0.00001
|
||
|
69 5PZ 0.00020 0.00000 0.00000 -0.00002 0.00000
|
||
|
70 6D 0 0.00000 -0.00004 0.00001 0.00000 0.00000
|
||
|
71 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00008 0.00004 0.00000 0.00000
|
||
|
74 6D-2 0.00000 -0.00009 0.00005 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00002
|
||
|
57 10F+2 0.00000 0.00003
|
||
|
58 10F-2 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00004
|
||
|
60 10F-3 0.00003 0.00000 0.00000 0.00000 0.00004
|
||
|
61 3 H 1S 0.00007 0.00000 0.00000 0.00031 0.00018
|
||
|
62 2S 0.00022 0.00000 0.00000 0.00040 0.00053
|
||
|
63 3S 0.00001 0.00000 0.00000 0.00007 0.00016
|
||
|
64 4PX 0.00002 0.00000 0.00000 0.00001 0.00003
|
||
|
65 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00001
|
||
|
66 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00010 0.00000 0.00000 -0.00002 0.00015
|
||
|
68 5PY -0.00003 0.00000 0.00000 -0.00002 -0.00005
|
||
|
69 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
71 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
74 6D-2 -0.00001 0.00000 0.00000 -0.00001 -0.00002
|
||
|
61 62 63 64 65
|
||
|
61 3 H 1S 0.03887
|
||
|
62 2S 0.06947 0.13277
|
||
|
63 3S 0.03116 0.06711 0.04273
|
||
|
64 4PX 0.00254 0.00417 0.00127 0.00022
|
||
|
65 4PY -0.00218 -0.00391 -0.00179 -0.00013 0.00013
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00420 0.00783 0.00268 0.00040 -0.00021
|
||
|
68 5PY -0.00336 -0.00688 -0.00364 -0.00020 0.00019
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00043 -0.00077 -0.00027 -0.00004 0.00002
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00025 0.00041 0.00000 0.00004 -0.00001
|
||
|
74 6D-2 -0.00096 -0.00176 -0.00071 -0.00007 0.00006
|
||
|
66 67 68 69 70
|
||
|
66 4PZ 0.00001
|
||
|
67 5PX 0.00000 0.00102
|
||
|
68 5PY 0.00000 -0.00047 0.00040
|
||
|
69 5PZ 0.00002 0.00000 0.00000 0.00004
|
||
|
70 6D 0 0.00000 -0.00008 0.00004 0.00000 0.00001
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00011 -0.00003 0.00000 -0.00001
|
||
|
74 6D-2 0.00000 -0.00015 0.00010 0.00000 0.00001
|
||
|
71 72 73 74
|
||
|
71 6D+1 0.00000
|
||
|
72 6D-1 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00002
|
||
|
74 6D-2 0.00000 0.00000 -0.00001 0.00003
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99153
|
||
|
2 2S -0.08899 0.19759
|
||
|
3 3S 0.02093 0.04614 0.01263
|
||
|
4 4S -0.02487 0.06866 0.01582 0.03600
|
||
|
5 5PX 0.00569 -0.01622 -0.00337 -0.00859 0.02922
|
||
|
6 5PY 0.00212 0.00008 -0.00080 0.02557 -0.01202
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.01016 -0.02387 -0.00503 -0.00967 0.03655
|
||
|
9 6PY -0.00214 0.01090 0.00172 0.02954 -0.01347
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00138 -0.00424 -0.00085 -0.00079 0.01320
|
||
|
12 7PY -0.00608 0.01690 0.00395 0.00906 -0.00199
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00173 -0.00540 -0.00130 -0.00121 0.00054
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00114 -0.00336 -0.00087 0.00111 -0.00113
|
||
|
18 8D-2 0.00194 -0.00570 -0.00134 -0.00355 -0.00194
|
||
|
19 9D 0 0.00226 -0.00501 -0.00116 -0.00112 0.00123
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00086 -0.00156 -0.00038 0.00029 -0.00156
|
||
|
23 9D-2 0.00379 -0.00882 -0.00207 -0.00436 -0.00248
|
||
|
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69 5PZ 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 -0.00002 0.00001 -0.00002 0.00000
|
||
|
71 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00003 0.00001 0.00004 0.00000
|
||
|
74 6D-2 0.00000 -0.00004 0.00002 -0.00005 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00100
|
||
|
52 9D+2 0.00000 0.00091
|
||
|
53 9D-2 0.00000 0.00001 0.00067
|
||
|
54 10F 0 -0.00009 0.00000 0.00000 0.00001
|
||
|
55 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
57 10F+2 -0.00017 0.00000 0.00000 0.00002 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00001 -0.00016 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00019 0.00001 0.00000 0.00000
|
||
|
61 3 H 1S 0.00000 0.00121 -0.00068 0.00000 0.00005
|
||
|
62 2S 0.00000 0.00321 -0.00035 0.00000 0.00007
|
||
|
63 3S 0.00000 0.00140 0.00048 0.00000 0.00001
|
||
|
64 4PX 0.00000 0.00015 -0.00002 0.00000 0.00000
|
||
|
65 4PY 0.00000 -0.00007 0.00011 0.00000 0.00000
|
||
|
66 4PZ 0.00009 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 5PX 0.00000 0.00068 0.00014 0.00000 0.00000
|
||
|
68 5PY 0.00000 -0.00027 -0.00001 0.00000 0.00000
|
||
|
69 5PZ 0.00020 0.00000 0.00000 -0.00002 0.00000
|
||
|
70 6D 0 0.00000 -0.00004 0.00001 0.00000 0.00000
|
||
|
71 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00008 0.00004 0.00000 0.00000
|
||
|
74 6D-2 0.00000 -0.00010 0.00005 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00002
|
||
|
57 10F+2 0.00000 0.00003
|
||
|
58 10F-2 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00004
|
||
|
60 10F-3 0.00003 0.00000 0.00000 0.00000 0.00004
|
||
|
61 3 H 1S 0.00016 0.00000 0.00000 0.00023 0.00026
|
||
|
62 2S 0.00044 0.00000 0.00000 0.00021 0.00070
|
||
|
63 3S 0.00018 0.00000 0.00000 -0.00007 0.00030
|
||
|
64 4PX 0.00002 0.00000 0.00000 0.00001 0.00003
|
||
|
65 4PY -0.00001 0.00000 0.00000 -0.00003 -0.00001
|
||
|
66 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00010 0.00000 0.00000 -0.00002 0.00015
|
||
|
68 5PY -0.00004 0.00000 0.00000 -0.00001 -0.00006
|
||
|
69 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
71 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
74 6D-2 -0.00001 0.00000 0.00000 -0.00001 -0.00002
|
||
|
61 62 63 64 65
|
||
|
61 3 H 1S 0.02949
|
||
|
62 2S 0.04638 0.07595
|
||
|
63 3S 0.01297 0.02234 0.00747
|
||
|
64 4PX 0.00249 0.00403 0.00117 0.00021
|
||
|
65 4PY -0.00157 -0.00241 -0.00061 -0.00013 0.00009
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00412 0.00762 0.00252 0.00039 -0.00020
|
||
|
68 5PY -0.00205 -0.00366 -0.00110 -0.00019 0.00011
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00039 -0.00066 -0.00018 -0.00003 0.00002
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00039 0.00076 0.00028 0.00004 -0.00002
|
||
|
74 6D-2 -0.00078 -0.00132 -0.00036 -0.00007 0.00005
|
||
|
66 67 68 69 70
|
||
|
66 4PZ 0.00001
|
||
|
67 5PX 0.00000 0.00102
|
||
|
68 5PY 0.00000 -0.00046 0.00022
|
||
|
69 5PZ 0.00002 0.00000 0.00000 0.00004
|
||
|
70 6D 0 0.00000 -0.00008 0.00004 0.00000 0.00001
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00011 -0.00005 0.00000 -0.00001
|
||
|
74 6D-2 0.00000 -0.00015 0.00007 0.00000 0.00001
|
||
|
71 72 73 74
|
||
|
71 6D+1 0.00000
|
||
|
72 6D-1 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00001
|
||
|
74 6D-2 0.00000 0.00000 -0.00001 0.00003
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.98899
|
||
|
2 2S -0.02030 0.45243
|
||
|
3 3S 0.01921 0.08180 0.02901
|
||
|
4 4S -0.01239 0.20346 0.03154 0.26969
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11108
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09090
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01596
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 -0.00056 -0.00001 -0.00014 0.00000
|
||
|
32 2S -0.00059 0.00787 0.00039 -0.00042 0.00000
|
||
|
33 3S -0.00001 0.00044 -0.00002 -0.00023 0.00000
|
||
|
34 4S 0.00187 -0.03835 -0.00623 -0.01309 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00056
|
||
|
36 5PY -0.00009 0.01297 0.00180 -0.00166 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00513
|
||
|
39 6PY -0.00450 0.05373 0.01107 -0.00828 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00200
|
||
|
42 7PY -0.00361 0.03457 0.00728 -0.02170 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00011 0.00003 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 -0.00001 0.00033 0.00010 -0.00001 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
49 9D 0 -0.00020 0.00069 0.00026 -0.00011 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 -0.00078 0.00287 0.00105 -0.00016 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00179
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
56 10F-1 -0.00002 0.00004 0.00004 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
60 10F-3 -0.00004 0.00010 0.00008 0.00000 0.00000
|
||
|
61 3 H 1S -0.00023 0.01748 0.00152 0.00406 0.00576
|
||
|
62 2S -0.00224 0.03881 0.00470 -0.00711 0.01761
|
||
|
63 3S 0.00003 -0.00551 -0.00123 -0.04169 0.00352
|
||
|
64 4PX -0.00005 0.00136 0.00022 0.00040 0.00039
|
||
|
65 4PY -0.00002 0.00038 0.00006 -0.00001 0.00051
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.00007 0.00214 0.00039 0.00218 0.00041
|
||
|
68 5PY 0.00002 0.00001 -0.00003 -0.00044 0.00103
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 -0.00001 0.00005 0.00002 0.00001 0.00008
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 -0.00001 0.00004 0.00002 0.00002 0.00000
|
||
|
74 6D-2 -0.00004 0.00008 0.00002 0.00001 0.00040
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.13332
|
||
|
7 5PZ 0.00000 0.05503
|
||
|
8 6PX 0.00000 0.00000 0.20123
|
||
|
9 6PY 0.08488 0.00000 0.00000 0.14738
|
||
|
10 6PZ 0.00000 0.04490 0.00000 0.00000 0.09794
|
||
|
11 7PX 0.00000 0.00000 0.06686 0.00000 0.00000
|
||
|
12 7PY 0.00675 0.00000 0.00000 0.02494 0.00000
|
||
|
13 7PZ 0.00000 0.00826 0.00000 0.00000 0.03348
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S -0.00024 0.00000 0.00000 -0.00209 0.00000
|
||
|
32 2S 0.01226 0.00000 0.00000 0.03103 0.00000
|
||
|
33 3S 0.00119 0.00000 0.00000 0.00500 0.00000
|
||
|
34 4S 0.00049 0.00000 0.00000 0.00188 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00379 0.00000 0.00000
|
||
|
36 5PY 0.01050 0.00000 0.00000 0.01891 0.00000
|
||
|
37 5PZ 0.00000 0.00120 0.00000 0.00000 0.00907
|
||
|
38 6PX 0.00000 0.00000 0.01824 0.00000 0.00000
|
||
|
39 6PY 0.04598 0.00000 0.00000 0.05514 0.00000
|
||
|
40 6PZ 0.00000 0.01084 0.00000 0.00000 0.04291
|
||
|
41 7PX 0.00000 0.00000 0.00460 0.00000 0.00000
|
||
|
42 7PY 0.01056 0.00000 0.00000 0.01374 0.00000
|
||
|
43 7PZ 0.00000 0.01319 0.00000 0.00000 0.05163
|
||
|
44 8D 0 0.00018 0.00000 0.00000 0.00008 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00012 0.00000 0.00000 0.00036
|
||
|
47 8D+2 0.00054 0.00000 0.00000 0.00025 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
49 9D 0 0.00111 0.00000 0.00000 0.00029 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00241 0.00000 0.00000 0.00521
|
||
|
52 9D+2 0.00333 0.00000 0.00000 0.00086 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00376 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00008 0.00000 0.00000 0.00009
|
||
|
55 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
56 10F-1 0.00022 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00019 0.00000 0.00000 0.00021
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00028 0.00000 0.00000
|
||
|
60 10F-3 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 H 1S 0.00296 0.00000 0.02465 0.01045 0.00000
|
||
|
62 2S 0.00889 0.00000 0.05999 0.02313 0.00000
|
||
|
63 3S 0.00065 0.00000 0.01635 0.00127 0.00000
|
||
|
64 4PX 0.00066 0.00000 0.00044 0.00115 0.00000
|
||
|
65 4PY 0.00008 0.00000 0.00105 -0.00005 0.00000
|
||
|
66 4PZ 0.00000 0.00004 0.00000 0.00000 0.00020
|
||
|
67 5PX 0.00300 0.00000 0.00020 0.00515 0.00000
|
||
|
68 5PY -0.00012 0.00000 0.00215 -0.00086 0.00000
|
||
|
69 5PZ 0.00000 0.00034 0.00000 0.00000 0.00118
|
||
|
70 6D 0 0.00009 0.00000 0.00002 0.00002 0.00000
|
||
|
71 6D+1 0.00000 0.00004 0.00000 0.00000 0.00008
|
||
|
72 6D-1 0.00000 0.00002 0.00000 0.00000 0.00004
|
||
|
73 6D+2 0.00032 0.00000 0.00007 0.00038 0.00000
|
||
|
74 6D-2 0.00017 0.00000 0.00021 -0.00008 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.05215
|
||
|
12 7PY 0.00000 0.01893
|
||
|
13 7PZ 0.00000 0.00000 0.02515
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00047
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00024 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 -0.00081 0.00000 -0.00004 0.00000
|
||
|
32 2S 0.00000 0.01220 0.00000 0.00075 0.00000
|
||
|
33 3S 0.00000 0.00203 0.00000 0.00014 0.00000
|
||
|
34 4S 0.00000 0.01309 0.00000 0.00004 0.00000
|
||
|
35 5PX 0.00063 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00005 0.00000 0.00059 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00403 0.00000 0.00000
|
||
|
38 6PX 0.00354 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00004 0.00000 0.00105 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.02092 0.00000 0.00000
|
||
|
41 7PX -0.00724 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 -0.00113 0.00000 -0.00003 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.03532 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
48 8D-2 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
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|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX -0.00012 0.00000 -0.00009 -0.00096 0.00000
|
||
|
68 5PY -0.00006 0.00000 -0.00029 -0.00046 0.00000
|
||
|
69 5PZ 0.00000 0.00001 0.00000 0.00000 0.00010
|
||
|
70 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
||
|
74 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.21788
|
||
|
42 7PY 0.00000 0.10093
|
||
|
43 7PZ 0.00000 0.00000 0.13013
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00011
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 H 1S -0.00152 -0.00138 0.00000 0.00000 0.00000
|
||
|
62 2S -0.01168 -0.00793 0.00000 0.00000 0.00000
|
||
|
63 3S -0.01150 -0.00333 0.00000 0.00000 0.00000
|
||
|
64 4PX 0.00000 -0.00011 0.00000 0.00000 0.00000
|
||
|
65 4PY -0.00001 -0.00004 0.00000 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
67 5PX 0.00010 -0.00150 0.00000 0.00000 0.00000
|
||
|
68 5PY -0.00096 -0.00045 0.00000 0.00000 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.00038 0.00000 0.00000
|
||
|
70 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
73 6D+2 0.00004 0.00002 0.00000 0.00000 0.00000
|
||
|
74 6D-2 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8D-1 0.00023
|
||
|
47 8D+2 0.00000 0.00034
|
||
|
48 8D-2 0.00000 0.00000 0.00019
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00053
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00034 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00040 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
62 2S 0.00000 -0.00001 0.00001 -0.00014 0.00000
|
||
|
63 3S 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 -0.00001 0.00000 -0.00003 0.00000
|
||
|
68 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00199
|
||
|
52 9D+2 0.00000 0.00183
|
||
|
53 9D-2 0.00000 0.00000 0.00135
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00002
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 H 1S 0.00000 -0.00002 0.00002 0.00000 0.00000
|
||
|
62 2S 0.00000 -0.00026 0.00005 0.00000 0.00000
|
||
|
63 3S 0.00000 -0.00007 -0.00004 0.00000 0.00000
|
||
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 -0.00011 -0.00001 0.00000 0.00000
|
||
|
68 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
69 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00003
|
||
|
57 10F+2 0.00000 0.00006
|
||
|
58 10F-2 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00007
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 2S -0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 3 H 1S 0.06836
|
||
|
62 2S 0.08182 0.20873
|
||
|
63 3S 0.01648 0.07057 0.05020
|
||
|
64 4PX 0.00000 0.00000 0.00000 0.00043
|
||
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PX 0.00000 0.00000 0.00000 0.00049 0.00000
|
||
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 4PZ 0.00002
|
||
|
67 5PX 0.00000 0.00204
|
||
|
68 5PY 0.00000 0.00000 0.00062
|
||
|
69 5PZ 0.00002 0.00000 0.00000 0.00008
|
||
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74
|
||
|
71 6D+1 0.00000
|
||
|
72 6D-1 0.00000 0.00000
|
||
|
73 6D+2 0.00000 0.00000 0.00003
|
||
|
74 6D-2 0.00000 0.00000 0.00000 0.00006
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96492 0.98272 0.98220 0.00053
|
||
|
2 2S 0.84704 0.46094 0.38610 0.07484
|
||
|
3 3S 0.18306 0.09872 0.08433 0.01439
|
||
|
4 4S 0.40393 0.26316 0.14077 0.12240
|
||
|
5 5PX 0.25754 0.18379 0.07374 0.11005
|
||
|
6 5PY 0.32822 0.17936 0.14886 0.03051
|
||
|
7 5PZ 0.13666 0.06833 0.06833 0.00000
|
||
|
8 6PX 0.49517 0.34705 0.14812 0.19893
|
||
|
9 6PY 0.42285 0.23406 0.18880 0.04526
|
||
|
10 6PZ 0.28731 0.14365 0.14365 0.00000
|
||
|
11 7PX 0.18861 0.14157 0.04704 0.09453
|
||
|
12 7PY 0.07296 0.04452 0.02844 0.01609
|
||
|
13 7PZ 0.12907 0.06454 0.06454 0.00000
|
||
|
14 8D 0 0.00372 0.00202 0.00169 0.00033
|
||
|
15 8D+1 0.00001 0.00001 0.00001 0.00000
|
||
|
16 8D-1 0.00923 0.00461 0.00461 0.00000
|
||
|
17 8D+2 0.01088 0.00547 0.00541 0.00006
|
||
|
18 8D-2 0.01599 0.01051 0.00548 0.00503
|
||
|
19 9D 0 0.00488 0.00228 0.00260 -0.00031
|
||
|
20 9D+1 0.00010 0.00005 0.00005 0.00000
|
||
|
21 9D-1 0.03461 0.01731 0.01731 0.00000
|
||
|
22 9D+2 0.01164 0.00577 0.00587 -0.00010
|
||
|
23 9D-2 0.04859 0.03424 0.01434 0.01990
|
||
|
24 10F 0 0.00172 0.00086 0.00086 0.00000
|
||
|
25 10F+1 0.00040 0.00020 0.00020 0.00000
|
||
|
26 10F-1 0.00075 0.00037 0.00038 0.00000
|
||
|
27 10F+2 0.00320 0.00160 0.00160 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00527 0.00288 0.00239 0.00048
|
||
|
30 10F-3 0.00289 0.00143 0.00146 -0.00003
|
||
|
31 2 O 1S 1.96273 0.98138 0.98136 0.00002
|
||
|
32 2S 1.01292 0.50694 0.50598 0.00096
|
||
|
33 3S 0.23818 0.11927 0.11891 0.00036
|
||
|
34 4S 0.53435 0.26592 0.26843 -0.00251
|
||
|
35 5PX 0.46196 0.26186 0.20010 0.06176
|
||
|
36 5PY 0.42260 0.21359 0.20901 0.00458
|
||
|
37 5PZ 0.34960 0.17480 0.17480 0.00000
|
||
|
38 6PX 0.77489 0.42817 0.34672 0.08144
|
||
|
39 6PY 0.70975 0.35719 0.35256 0.00463
|
||
|
40 6PZ 0.63207 0.31603 0.31603 0.00000
|
||
|
41 7PX 0.43506 0.22859 0.20647 0.02212
|
||
|
42 7PY 0.26361 0.12838 0.13523 -0.00685
|
||
|
43 7PZ 0.39852 0.19926 0.19926 0.00000
|
||
|
44 8D 0 0.00065 0.00033 0.00032 0.00001
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00132 0.00066 0.00066 0.00000
|
||
|
47 8D+2 0.00205 0.00103 0.00102 0.00001
|
||
|
48 8D-2 0.00110 0.00060 0.00050 0.00010
|
||
|
49 9D 0 0.00246 0.00121 0.00125 -0.00004
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.01262 0.00631 0.00631 0.00000
|
||
|
52 9D+2 0.00896 0.00442 0.00454 -0.00012
|
||
|
53 9D-2 0.00875 0.00439 0.00436 0.00004
|
||
|
54 10F 0 0.00023 0.00011 0.00011 0.00000
|
||
|
55 10F+1 0.00002 0.00001 0.00001 0.00001
|
||
|
56 10F-1 0.00032 0.00017 0.00016 0.00001
|
||
|
57 10F+2 0.00055 0.00028 0.00028 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00073 0.00039 0.00034 0.00005
|
||
|
60 10F-3 0.00069 0.00035 0.00035 0.00000
|
||
|
61 3 H 1S 0.24517 0.13713 0.10804 0.02909
|
||
|
62 2S 0.51457 0.28890 0.22567 0.06323
|
||
|
63 3S 0.10669 0.05686 0.04983 0.00702
|
||
|
64 4PX 0.00552 0.00274 0.00278 -0.00003
|
||
|
65 4PY 0.00256 0.00148 0.00109 0.00039
|
||
|
66 4PZ 0.00036 0.00018 0.00018 0.00000
|
||
|
67 5PX 0.01255 0.00614 0.00640 -0.00026
|
||
|
68 5PY -0.00008 0.00041 -0.00049 0.00090
|
||
|
69 5PZ 0.00260 0.00130 0.00130 0.00000
|
||
|
70 6D 0 0.00023 0.00011 0.00012 -0.00001
|
||
|
71 6D+1 0.00013 0.00006 0.00006 0.00000
|
||
|
72 6D-1 0.00010 0.00005 0.00005 0.00000
|
||
|
73 6D+2 0.00100 0.00058 0.00042 0.00016
|
||
|
74 6D-2 0.00072 0.00040 0.00032 0.00008
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 4.963318 0.629380 0.278504
|
||
|
2 O 0.629380 7.663639 -0.056329
|
||
|
3 H 0.278504 -0.056329 0.669934
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 0.991193 -0.147607 -0.110716
|
||
|
2 O -0.147607 0.321503 -0.007336
|
||
|
3 H -0.110716 -0.007336 0.218622
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C 0.128799 0.732870
|
||
|
2 O -0.236690 0.166560
|
||
|
3 H 0.107891 0.100570
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.236690 0.833440
|
||
|
2 O -0.236690 0.166560
|
||
|
Electronic spatial extent (au): <R**2>= 50.3748
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= -0.8917 Y= 1.9764 Z= 0.0000 Tot= 2.1682
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.2296 YY= -11.3249 ZZ= -10.8762
|
||
|
XY= -1.0108 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.0860 YY= -0.1813 ZZ= 0.2674
|
||
|
XY= -1.0108 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= -1.2022 YYY= -1.7431 ZZZ= 0.0000 XYY= -1.6229
|
||
|
XXY= -0.3622 XXZ= 0.0000 XZZ= -0.1321 YZZ= -0.6320
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -14.1560 YYYY= -38.7052 ZZZZ= -9.3949 XXXY= 1.0290
|
||
|
XXXZ= 0.0000 YYYX= 0.1900 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -8.4368 XXZZ= -4.0631 YYZZ= -7.9229
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6861
|
||
|
N-N= 2.648830242808D+01 E-N=-3.201252840243D+02 KE= 1.131062461223D+02
|
||
|
Symmetry A' KE= 1.093968590265D+02
|
||
|
Symmetry A" KE= 3.709387095814D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.614025 29.195275
|
||
|
2 O -11.357849 16.027729
|
||
|
3 O -1.457366 2.775904
|
||
|
4 O -0.854465 1.831709
|
||
|
5 O -0.706450 2.012944
|
||
|
6 O -0.643600 1.854694
|
||
|
7 O -0.579675 2.020377
|
||
|
8 O -0.379951 1.668981
|
||
|
9 V 0.113309 1.335056
|
||
|
10 V 0.159667 0.493930
|
||
|
11 V 0.270572 0.656420
|
||
|
12 V 0.403780 0.851376
|
||
|
13 V 0.443053 1.188867
|
||
|
14 V 0.466177 0.948810
|
||
|
15 V 0.569573 1.546870
|
||
|
16 V 0.680113 1.372370
|
||
|
17 V 0.733128 1.074136
|
||
|
18 V 0.749753 1.855322
|
||
|
19 V 0.803758 1.728222
|
||
|
20 V 0.847104 1.812578
|
||
|
21 V 0.876919 1.367898
|
||
|
22 V 0.983836 1.432562
|
||
|
23 V 1.085571 1.661297
|
||
|
24 V 1.193299 1.555119
|
||
|
25 V 1.258509 2.061730
|
||
|
26 V 1.332604 2.811483
|
||
|
27 V 1.568491 2.777507
|
||
|
28 V 1.639053 3.184949
|
||
|
29 V 1.857590 2.402459
|
||
|
30 V 1.863478 2.624455
|
||
|
31 V 2.180495 3.365538
|
||
|
32 V 2.200207 3.991349
|
||
|
33 V 2.278739 3.304102
|
||
|
34 V 2.321730 4.577619
|
||
|
35 V 2.438806 3.562676
|
||
|
36 V 2.543143 4.314911
|
||
|
37 V 2.782652 4.134566
|
||
|
38 V 2.875009 3.469823
|
||
|
39 V 2.971450 3.856471
|
||
|
40 V 3.002403 3.715133
|
||
|
41 V 3.146499 4.145520
|
||
|
42 V 3.205244 4.312524
|
||
|
43 V 3.236685 4.335147
|
||
|
44 V 3.298114 4.114586
|
||
|
45 V 3.441729 5.079046
|
||
|
46 V 3.507797 5.257215
|
||
|
47 V 3.520909 4.713932
|
||
|
48 V 3.602529 5.286715
|
||
|
49 V 3.704885 4.781577
|
||
|
50 V 3.884775 4.915558
|
||
|
51 V 4.080061 5.604810
|
||
|
52 V 4.099222 4.704760
|
||
|
53 V 4.179162 7.088325
|
||
|
54 V 4.505068 8.130260
|
||
|
55 V 4.624431 7.544254
|
||
|
56 V 4.771125 7.378658
|
||
|
57 V 4.902268 5.551209
|
||
|
58 V 5.036855 6.057185
|
||
|
59 V 5.137225 6.766007
|
||
|
60 V 5.541932 8.065954
|
||
|
61 V 5.594222 6.486267
|
||
|
62 V 5.601463 6.890158
|
||
|
63 V 6.022435 7.029582
|
||
|
64 V 6.110734 7.531072
|
||
|
65 V 6.597900 9.917759
|
||
|
66 V 6.643960 8.588914
|
||
|
67 V 6.798977 9.308688
|
||
|
68 V 6.801646 9.320987
|
||
|
69 V 6.989160 8.920494
|
||
|
70 V 7.267657 9.350668
|
||
|
71 V 7.345733 9.371186
|
||
|
72 V 7.501465 10.416650
|
||
|
73 V 9.418236 23.617046
|
||
|
74 V 12.734574 31.639552
|
||
|
Total kinetic energy from orbitals= 1.147752275010D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.37216 418.37366 149.28612 139.55443
|
||
|
2 O(17) 0.02575 -15.61026 -5.57013 -5.20702
|
||
|
3 H(1) 0.05178 231.44433 82.58509 77.20152
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.486025 -0.116039 -0.369986
|
||
|
2 Atom 0.793938 -0.319117 -0.474822
|
||
|
3 Atom 0.026235 0.009187 -0.035422
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.449350 0.000000 0.000000
|
||
|
2 Atom 0.347023 0.000000 0.000000
|
||
|
3 Atom -0.035665 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -0.3700 -49.649 -17.716 -16.561 0.0000 0.0000 1.0000
|
||
|
1 C(13) Bbb -0.3559 -47.755 -17.040 -15.929 -0.4709 0.8822 0.0000
|
||
|
Bcc 0.7259 97.403 34.756 32.490 0.8822 0.4709 0.0000
|
||
|
|
||
|
Baa -0.4748 34.358 12.260 11.461 0.0000 0.0000 1.0000
|
||
|
2 O(17) Bbb -0.4184 30.278 10.804 10.100 -0.2752 0.9614 0.0000
|
||
|
Bcc 0.8933 -64.636 -23.064 -21.560 0.9614 0.2752 0.0000
|
||
|
|
||
|
Baa -0.0354 -18.899 -6.744 -6.304 0.0000 0.0000 1.0000
|
||
|
3 H(1) Bbb -0.0190 -10.115 -3.609 -3.374 0.6195 0.7850 0.0000
|
||
|
Bcc 0.0544 29.015 10.353 9.678 0.7850 -0.6195 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1O1(2)\LOOS\27-Mar-201
|
||
|
9\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H
|
||
|
,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=-
|
||
|
113.2867026\MP2=-113.661669\MP3=-113.6591173\PUHF=-113.2867026\PMP2-0=
|
||
|
-113.661669\MP4SDQ=-113.6687106\CCSD=-113.6667721\CCSD(T)=-113.6840405
|
||
|
\RMSD=3.673e-09\PG=CS [SG(C1H1O1)]\\@
|
||
|
|
||
|
|
||
|
WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY.
|
||
|
IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY
|
||
|
AND HAVE ALL THE WORRY.
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds.
|
||
|
File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 03:43:09 2019.
|