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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:02 2008

    -----------------------------------------------------------------------    
            PSI3: An Open-Source Ab Initio Electronic Structure Package 
                                Version 3.4 Alpha

    T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
    M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
    and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
    -----------------------------------------------------------------------    

PSI3 will perform a ROHF EOM_CCSD optimization via analytic gradients.

The following programs will be executed:

 input
 REPEAT 20
 20
  cints
  cscf
  transqt2
  ccsort
  ccenergy
  cchbar
  cceom
  cclambda
  ccdensity --calc_xi
  cclambda --zeta
  ccdensity --use_zeta
  oeprop
  transqt --backtr
  cints --deriv1
  optking --opt_step
 END
 psiclean

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:02 2008

                                --------------
                                    INPUT
                                --------------

  LABEL       =	DZ EOM CCSD H2O+ optimization
  SHOWNORM    =	0
  PUREAM      =	0
  PRINT_LVL   =	1

  Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat

  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
        HYDROGEN     -0.107055195862     0.000000000000    -1.832806614600
          OXYGEN     -0.107055195862     0.000000000000     0.094714436481
        HYDROGEN      1.806098405596     0.000000000000     0.329620161376


  -Rotational constants (cm-1) :
    A =   20.61565  B =   14.33074  C =    8.45402
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
        HYDROGEN     -1.443627918148     1.134274838578     0.000000000000
          OXYGEN     -0.000000000000    -0.142939253226    -0.000000000000
        HYDROGEN      1.443627918148     1.134274838578     0.000000000000


  -SYMMETRY INFORMATION:
    Computational point group is C2v 
    Number of irr. rep.      = 4
    Number of atoms          = 3
    Number of unique atoms   = 2


  -BASIS SETS:

   -Basis set on unique center 1:
      ( (S (  7816.54000000     0.00203100)
           (  1175.82000000     0.01543600)
           (   273.18800000     0.07377100)
           (    81.16960000     0.24760600)
           (    27.18360000     0.61183200)
           (     3.41360000     0.24120500) )
        (S (     9.53220000     1.00000000) )
        (S (     0.93980000     1.00000000) )
        (S (     0.28460000     1.00000000) )
        (P (    35.18320000     0.01958000)
           (     7.90400000     0.12418900)
           (     2.30510000     0.39472700)
           (     0.71710000     0.62737500) )
        (P (     0.21370000     1.00000000) )
       )

   -Basis set on unique center 2:
      ( (S (    19.24060000     0.03282800)
           (     2.89920000     0.23120800)
           (     0.65340000     0.81723800) )
        (S (     0.17760000     1.00000000) )
       )


  -BASIS SET INFORMATION:
    Total number of shells = 10
    Number of primitives   = 18
    Number of AO           = 14
    Number of SO           = 14

    Irrep    Number of SO
    -----    ------------
      1            8
      2            0
      3            2
      4            4


  -Unique atoms in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN     -0.000000000000    -0.000000000000    -0.142939253226
        HYDROGEN      0.000000000000     1.443627918148     1.134274838578


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
        HYDROGEN      0.000000000000    -1.443627918148     1.134274838578
          OXYGEN     -0.000000000000    -0.000000000000    -0.142939253226
        HYDROGEN      0.000000000000     1.443627918148     1.134274838578


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
        HYDROGEN      0.000000000000    -0.763935050305     0.600232438689
          OXYGEN     -0.000000000000    -0.000000000000    -0.075640200796
        HYDROGEN      0.000000000000     0.763935050305     0.600232438689


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
        HYDROGEN      0.000000000000    -1.443627918148     1.134274838578
          OXYGEN     -0.000000000000    -0.000000000000    -0.142939253226
        HYDROGEN      0.000000000000     1.443627918148     1.134274838578


  --------------------------------------------------------------------------

    Nuclear Repulsion Energy (a.u.) =       8.647166888152

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.0200003   0.0000000
    3   1.5278701   1.0200003   0.0000000

    Note: To print *all* bond angles, out-of-plane
          angles, and torsion angles set print = 3


******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6471668881519
  first run, so defaulting to core-hamiltonian guess

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 6.075653e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -71.7950074200    8.044217e+01    0.000000e+00    0.000000e+00
    2       -75.4355931009    3.640586e+00    1.083339e-01    1.605690e+00
    3       -75.5785086705    1.429156e-01    1.175392e-02    1.887504e-01
    4       -75.5905640983    1.205543e-02    2.985938e-03    4.599237e-02
    5       -75.5950841904    4.520092e-03    2.027901e-03    2.592333e-02
    6       -75.5963688083    1.284618e-03    1.206856e-03    1.568013e-02
    7       -75.5966117686    2.429604e-04    5.977121e-04    8.386905e-03
    8       -75.5966561131    4.434446e-05    2.984477e-04    4.252456e-03
    9       -75.5966677444    1.163130e-05    1.740678e-04    2.214592e-03
   10       -75.5966709721    3.227731e-06    9.655148e-05    1.123186e-03
   11       -75.5966718161    8.439852e-07    5.079198e-05    5.383234e-04
   12       -75.5966720354    2.192941e-07    2.647759e-05    2.499254e-04
   13       -75.5966720931    5.765349e-08    1.377311e-05    1.311196e-04
   14       -75.5966721085    1.544394e-08    7.124705e-06    7.426049e-05
   15       -75.5966721129    4.399766e-09    3.719045e-06    4.273183e-05
   16       -75.5966721143    1.391086e-09    1.999715e-06    2.491739e-05
   17       -75.5966721148    4.804264e-10    1.121232e-06    1.455023e-05
   18       -75.5966721149    1.654143e-10    6.426725e-07    8.351149e-06
   19       -75.5966721150    5.296386e-11    3.650343e-07    4.657553e-06
   20       -75.5966721150    1.571721e-11    2.034350e-07    2.530102e-06
   21       -75.5966721150    4.405365e-12    1.114842e-07    1.349685e-06
   22       -75.5966721150    1.264766e-12    6.084005e-08    7.168952e-07
   23       -75.5966721150    3.552714e-13    3.350521e-08    3.835735e-07
   24       -75.5966721150    1.136868e-13    1.860229e-08    2.066778e-07
   25       -75.5966721150    5.684342e-14    1.024906e-08    1.112217e-07
   26       -75.5966721150    0.000000e+00    5.548205e-09    5.945775e-08
   27       -75.5966721150   -2.842171e-14    2.953985e-09    3.161717e-08
   28       -75.5966721150    0.000000e+00    1.556227e-09    1.680949e-08
   29       -75.5966721150    0.000000e+00    8.201572e-10    8.987046e-09
   30       -75.5966721150   -2.842171e-14    4.368062e-10    4.838512e-09
   31       -75.5966721150    4.263256e-14    2.342191e-10    2.603311e-09
   32       -75.5966721150   -1.421085e-14    1.245758e-10    1.386092e-09
   33       -75.5966721150    2.842171e-14    6.514229e-11    7.284664e-10

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.104066     2A1     -1.813380     1B2     -1.147058  
   3A1     -1.051937  

  Singly occupied orbitals
   1B1     -0.690072  

  Unoccupied orbitals
   4A1     -0.141833     2B2     -0.064208     2B1      0.460457  
   5A1      0.502093     3B2      0.545323     4B2      0.756617  
   6A1      0.782858     7A1      1.244045     8A1     42.782181  


      * SCF total energy   =     -75.596672115023
        kinetic energy     =      75.635518030222
        nuc. attr. energy  =    -192.775627820725
        elec. rep. energy  =      41.543437675479
        potential energy   =    -151.232190145246
        virial theorem     =       2.000513857477
        wavefunction norm  =       1.000000000000
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.64716688815186
	SCF energy          (chkpt) =    -75.59667211502342

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.64716688815186
	SCF energy          (chkpt) =    -75.59667211502342

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.14010979050227
	Two-electron (AA) energy     =     15.41303672264655
	Two-electron (BB) energy     =      9.33518748350281
	Two-electron (AB) energy     =     20.52215868425232
	Two-electron energy          =     32.89627078732700
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.59667211502341
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.596672115023424
	Reference energy    (file100) =  -75.596672115023409

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.103569696085766    0.000e+00    0.000154    0.000452    0.000452
     1        -0.111771016408985    4.000e-02    0.006340    0.011853    0.011853
     2        -0.116057760809423    1.502e-02    0.007707    0.014629    0.014629
     3        -0.117014007694878    5.657e-03    0.008317    0.016143    0.016143
     4        -0.117097862171657    2.369e-03    0.008264    0.016162    0.016162
     5        -0.117126152903864    8.858e-04    0.008258    0.016134    0.016134
     6        -0.117137544907522    2.853e-04    0.008258    0.016130    0.016130
     7        -0.117138549122765    9.235e-05    0.008258    0.016134    0.016134
     8        -0.117139118985884    2.776e-05    0.008259    0.016137    0.016137
     9        -0.117139054342035    8.950e-06    0.008259    0.016137    0.016137
    10        -0.117139022774867    3.122e-06    0.008259    0.016137    0.016137
    11        -0.117139010256421    8.247e-07    0.008259    0.016136    0.016136
    12        -0.117138986218229    2.241e-07    0.008259    0.016136    0.016136
    13        -0.117138982682230    5.580e-08    0.008259    0.016136    0.016136

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0113988814
	          1   0         0.0102859075
	          1   2        -0.0095030342
	          2   0         0.0083153310
	          4   8        -0.0070960710
	          4   9        -0.0070682644
	          1   3         0.0034872605
	          2   1        -0.0031202516
	          1   1         0.0027264714
	          2   3        -0.0024621908

	Largest Tia Amplitudes:
	          4   7        -0.0321062937
	          1   0        -0.0209978132
	          2   0         0.0171924925
	          2   1         0.0168047625
	          1   2         0.0147755359
	          4   9         0.0101495625
	          2   3        -0.0063791871
	          1   1         0.0051303916
	          4   8        -0.0039696073
	          2   2        -0.0020776838

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0233338237
	  4   3   7   5        -0.0195343679
	  4   2   7   1         0.0177278226
	  4   3   9   5         0.0147067254
	  4   2   9   1        -0.0134723389
	  4   3   8   5         0.0129131577
	  3   2   5   0         0.0120955324
	  4   2   8   1        -0.0113112134
	  3   1   5   0        -0.0111375520
	  3   1   5   3        -0.0100753956

	Largest Tijab Amplitudes:
	  4   2   7   1         0.0181308340
	  4   2   9   1        -0.0130073213
	  4   2   8   1        -0.0108998960
	  2   1   1   0         0.0091927999
	  4   2   7   0         0.0090596979
	  2   1   3   1        -0.0084860035
	  4   1   8   0         0.0073286522
	  4   1   7   0        -0.0071186220
	  4   1   7   3        -0.0064364900
	  4   2   8   0        -0.0062958852

	Largest TIjAb Amplitudes:
	  4   4   7   7        -0.0526325827
	  2   2   1   1        -0.0435528190
	  4   4   9   7         0.0352987243
	  4   4   7   9         0.0347954507
	  3   4   7   6        -0.0323853477
	  3   2   5   1         0.0313728260
	  3   1   0   6        -0.0301770134
	  4   4   9   9        -0.0299912950
	  2   4   1   7         0.0271711014
	  4   2   7   1         0.0268068244

	SCF energy       (chkpt)   =  -75.596672115023424
	Reference energy (file100) =  -75.596672115023409
	CCSD correlation energy    =   -0.117138982682230
      * CCSD total energy          =  -75.713811097705644

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:03 2008

user time   =       0.26 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:03 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:03 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:03 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.596672115023424
	Reference energy    (file100) =  -75.596672115023409
	CCSD energy         (file100) =   -0.117138982682230

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3665.7889234058
Fmi   dot Fmi   total  907.2678973507
Fme   dot Fme   total    0.0034157802
WMBIJ dot WMBIJ total    1.4752674416
Wmbij dot Wmbij total    0.9993412789
WMbIj dot WMbIj total    3.0828334804
WmBiJ dot WmBiJ total    3.1102906182
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.8416604098
SigmaSS, D(norm sigma)=  -0.7977700169
SigmaSS, D(norm sigma)=  -0.1548620382
SigmaSS, D(norm sigma)=  -0.7435064084
SigmaSS, D(norm sigma)=   0.4949493940
SigmaSS, D(norm sigma)=   0.4905126802
SigmaSS, D(norm sigma)=  -0.9933222696
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.1007657210
SigmaSS, D(norm sigma)=  -1.1190633059
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   4.3896799332
SigmaSS, D(norm sigma)=  -4.3896799332
SigmaSS, D(norm sigma)=   4.3896799332
SigmaSS, D(norm sigma)=   5.9301407671
SigmaSS, D(norm sigma)= -10.3198207003
SigmaSS, D(norm sigma)=   4.3896799332
SigmaSS, D(norm sigma)=   5.9301407671
SigmaSS, D(norm sigma)=   4.4996767418
SigmaSS, D(norm sigma)= -14.8194974421
SigmaSS, D(norm sigma)=   4.3896799332
SigmaSS, D(norm sigma)=   5.9301407671
SigmaSS, D(norm sigma)=   4.4996767418
SigmaSS, D(norm sigma)=  -5.8916578885
SigmaSS, D(norm sigma)=  -8.9278395536
SigmaSS, D(norm sigma)=   4.3896799332
SigmaSS, D(norm sigma)=   5.9301407671
SigmaSS, D(norm sigma)=   4.4996767418
SigmaSS, D(norm sigma)=  -5.8916578885
SigmaSS, D(norm sigma)=  -0.4635136515
SigmaSS, D(norm sigma)=  -8.4647552709
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000504093854247  0.000000000000000
    1  (  1) -0.007826020976906  0.000000000000000
    2  (  2) -0.015819944302376  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3) -0.001713009461245  0.015076963680198  0.004947843024981 -0.003711612564207  0.000013748290597

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000730645213258 -0.000508794179767
    1  (  1)  0.002547945405927  0.043731306351940
    2  (  2) -0.059022822602555  0.997003669261903

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.1189347974
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3000087070
WabejDS, D(norm sigma)=  -0.1014558680
WnmjeDS, D(norm sigma)=   0.0004588638
WbmfeDS, D(norm sigma)=   0.0045926999
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.3225392001
The G Matrix

                0        

    0   0.118934797352053
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2998100224862
Norm of residual vector 0  after precondition    0.2998100224862
                     1   0.1189347974   1.19e-01    3.00e-01      N
Norm of residual vector af preconditioning    0.0864062140916
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000130416
FSD    , D(norm sigma)=   0.0199063604
WamefSD, D(norm sigma)=   0.3268731285
WmnieSD, D(norm sigma)=  -0.0140671642
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=  -0.0000000000
WbmfeDS, D(norm sigma)=   0.0000000000
Fbe_FDD , D(norm sigma)=   0.9311024524
 Fmj_DD, D(norm sigma)=   2.3752853212
WmnijDD, D(norm sigma)=   0.6737112909
WabefDD, D(norm sigma)=   0.5136670506
WmbejDD, D(norm sigma)=  -1.8914294309
WmnefDD XAF, D(norm sigma)=   0.0151116956
WmnefDD XLI, D(norm sigma)=   0.0003617635
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.9505355095
The G Matrix

                0                  1        

    0   0.118934797352053 -0.288094797410748
    1  -0.267983459935125  2.460171578562123
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0595233834380
Norm of residual vector 0  after precondition    0.0595233834380
                     1   0.0864106124  -3.25e-02    5.95e-02      N
Norm of residual vector af preconditioning    0.0186830637532
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.7684564764
FSD    , D(norm sigma)=   0.0009567268
WamefSD, D(norm sigma)=  -0.0292126582
WmnieSD, D(norm sigma)=   0.1242753759
WmaijDS, D(norm sigma)=   0.0439519772
WabejDS, D(norm sigma)=  -0.0151903742
WnmjeDS, D(norm sigma)=   0.0000884541
WbmfeDS, D(norm sigma)=  -0.0000639255
Fbe_FDD , D(norm sigma)=   0.7199081531
 Fmj_DD, D(norm sigma)=   1.7652399509
WmnijDD, D(norm sigma)=   0.4639112431
WabefDD, D(norm sigma)=   0.3447498264
WmbejDD, D(norm sigma)=  -1.3640247047
WmnefDD XAF, D(norm sigma)=   0.0036533091
WmnefDD XLI, D(norm sigma)=   0.0001340756
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.8268339060
The G Matrix

                0                  1                  2        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253
    1  -0.267983459935125  2.460171578562123  0.585054838655727
    2  -0.023493333738480  0.605895390355434  1.721791307211344
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0196309124836
Norm of residual vector 0  after precondition    0.0196309124836
                     1   0.0856473382  -7.63e-04    1.96e-02      N
Norm of residual vector af preconditioning    0.0051786697742
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.9516528949
FSD    , D(norm sigma)=  -0.0003197895
WamefSD, D(norm sigma)=   0.0246789254
WmnieSD, D(norm sigma)=   0.0423990377
WmaijDS, D(norm sigma)=   0.0348900836
WabejDS, D(norm sigma)=  -0.0115322642
WnmjeDS, D(norm sigma)=   0.0000932231
WbmfeDS, D(norm sigma)=  -0.0001369061
Fbe_FDD , D(norm sigma)=   1.0241730650
 Fmj_DD, D(norm sigma)=   1.8638066767
WmnijDD, D(norm sigma)=   0.4327530009
WabefDD, D(norm sigma)=   0.3019709276
WmbejDD, D(norm sigma)=  -1.1901139426
WmnefDD XAF, D(norm sigma)=   0.0011839919
WmnefDD XLI, D(norm sigma)=   0.0001095650
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   3.4756084895
The G Matrix

                0                  1                  2                  3        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0093787063629
Norm of residual vector 0  after precondition    0.0093787063629
                     1   0.0856067918  -4.05e-05    9.38e-03      N
Norm of residual vector af preconditioning    0.0014691536858
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   1.9115250584
FSD    , D(norm sigma)=   0.0008567462
WamefSD, D(norm sigma)=   0.0092473994
WmnieSD, D(norm sigma)=   0.1160392058
WmaijDS, D(norm sigma)=   0.0149430582
WabejDS, D(norm sigma)=  -0.0024924775
WnmjeDS, D(norm sigma)=   0.0000725941
WbmfeDS, D(norm sigma)=  -0.0000302520
Fbe_FDD , D(norm sigma)=   2.0953803143
 Fmj_DD, D(norm sigma)=   3.5566632491
WmnijDD, D(norm sigma)=   0.6196791100
WabefDD, D(norm sigma)=   0.2703336098
WmbejDD, D(norm sigma)=  -1.1768757760
WmnefDD XAF, D(norm sigma)=   0.0017628628
WmnefDD XLI, D(norm sigma)=   0.0000428183
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   7.4171475208
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0032559214206
Norm of residual vector 0  after precondition    0.0032559214206
                     1   0.0856102669   3.48e-06    3.26e-03      N
Norm of residual vector af preconditioning    0.0005142235199
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   3.2478860166
FSD    , D(norm sigma)=   0.0006028170
WamefSD, D(norm sigma)=  -0.0039345280
WmnieSD, D(norm sigma)=   0.2286974337
WmaijDS, D(norm sigma)=   0.0177962760
WabejDS, D(norm sigma)=  -0.0016680562
WnmjeDS, D(norm sigma)=   0.0000069415
WbmfeDS, D(norm sigma)=  -0.0000459556
Fbe_FDD , D(norm sigma)=   2.6165258844
 Fmj_DD, D(norm sigma)=   5.6497107758
WmnijDD, D(norm sigma)=   0.8933769742
WabefDD, D(norm sigma)=   0.2550400440
WmbejDD, D(norm sigma)=  -1.2029042870
WmnefDD XAF, D(norm sigma)=   0.0013721472
WmnefDD XLI, D(norm sigma)=   0.0000323494
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  11.7024948330
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679

                5        

    0   0.000613201248557
    1  -0.171583724083247
    2  -0.411455702769630
    3   0.840050882098144
    4   2.552412568073118
    5   4.914471953353556
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0009651905901
Norm of residual vector 0  after precondition    0.0009651905901
                     1   0.0856229559   1.27e-05    9.65e-04      N
Norm of residual vector af preconditioning    0.0001626771224
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   3.7639254610
FSD    , D(norm sigma)=   0.0004903502
WamefSD, D(norm sigma)=  -0.0055275196
WmnieSD, D(norm sigma)=   0.2751197328
WmaijDS, D(norm sigma)=   0.0195273084
WabejDS, D(norm sigma)=  -0.0007076315
WnmjeDS, D(norm sigma)=   0.0000218527
WbmfeDS, D(norm sigma)=  -0.0000318024
Fbe_FDD , D(norm sigma)=   1.6300080551
 Fmj_DD, D(norm sigma)=   6.9974392284
WmnijDD, D(norm sigma)=   1.1401464113
WabefDD, D(norm sigma)=   0.2433593557
WmbejDD, D(norm sigma)=  -1.1386326921
WmnefDD XAF, D(norm sigma)=   0.0008494536
WmnefDD XLI, D(norm sigma)=   0.0000439029
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  12.9260314668
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679
    6   0.014277276727225 -0.180535941335988 -0.361268217390098  0.676732109724347  1.746973516070895

                5                  6        

    0   0.000613201248557  0.021057085688654
    1  -0.171583724083247 -0.175707604512828
    2  -0.411455702769630 -0.355347616526766
    3   0.840050882098144  0.669086747494110
    4   2.552412568073118  1.741929852645214
    5   4.914471953353556  3.745822421927444
    6   3.749749594150191  5.641393106414430
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0003197813090
Norm of residual vector 0  after precondition    0.0003197813090
                     1   0.0856268430   3.89e-06    3.20e-04      N
Norm of residual vector af preconditioning    0.0000423932798
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   3.5243796825
FSD    , D(norm sigma)=   0.0001225169
WamefSD, D(norm sigma)=   0.0010376707
WmnieSD, D(norm sigma)=   0.2140923206
WmaijDS, D(norm sigma)=   0.0144454082
WabejDS, D(norm sigma)=  -0.0009048770
WnmjeDS, D(norm sigma)=  -0.0000031572
WbmfeDS, D(norm sigma)=   0.0000065811
Fbe_FDD , D(norm sigma)=   0.6113059074
 Fmj_DD, D(norm sigma)=   8.3779577202
WmnijDD, D(norm sigma)=   1.3169983001
WabefDD, D(norm sigma)=   0.2161910569
WmbejDD, D(norm sigma)=  -1.0373041976
WmnefDD XAF, D(norm sigma)=   0.0008089084
WmnefDD XLI, D(norm sigma)=   0.0000685189
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  13.2392023602
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679
    6   0.014277276727225 -0.180535941335988 -0.361268217390098  0.676732109724347  1.746973516070895
    7  -0.009227571225977  0.107161367252307  0.189174062585964 -0.387629789143932 -0.995497336052431

                5                  6                  7        

    0   0.000613201248557  0.021057085688654 -0.007506054411212
    1  -0.171583724083247 -0.175707604512828  0.110698309794071
    2  -0.411455702769630 -0.355347616526766  0.198328852789806
    3   0.840050882098144  0.669086747494110 -0.390465893856161
    4   2.552412568073118  1.741929852645214 -0.997006507015433
    5   4.914471953353556  3.745822421927444 -2.061326246427665
    6   3.749749594150191  5.641393106414430 -3.689265816507590
    7  -2.058322850997823 -3.687905688981804  5.989325129271525
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000690881479
Norm of residual vector 0  after precondition    0.0000690881479
                     1   0.0856273946   5.52e-07    6.91e-05      N
Norm of residual vector af preconditioning    0.0000119917501
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   2.0081052417
FSD    , D(norm sigma)=   0.0004122067
WamefSD, D(norm sigma)=  -0.0069116602
WmnieSD, D(norm sigma)=   0.0753236701
WmaijDS, D(norm sigma)=   0.0111539223
WabejDS, D(norm sigma)=  -0.0009201201
WnmjeDS, D(norm sigma)=   0.0000405678
WbmfeDS, D(norm sigma)=  -0.0000038153
Fbe_FDD , D(norm sigma)=   2.3003085125
 Fmj_DD, D(norm sigma)=   6.7772658629
WmnijDD, D(norm sigma)=   0.9935496906
WabefDD, D(norm sigma)=   0.2264929723
WmbejDD, D(norm sigma)=  -1.0673185712
WmnefDD XAF, D(norm sigma)=   0.0005798292
WmnefDD XLI, D(norm sigma)=   0.0000429783
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  11.3181212876
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679
    6   0.014277276727225 -0.180535941335988 -0.361268217390098  0.676732109724347  1.746973516070895
    7  -0.009227571225977  0.107161367252307  0.189174062585964 -0.387629789143932 -0.995497336052431
    8  -0.012515960452876  0.146664236427977  0.208926146555650 -0.196064491315596 -0.163966858494363

                5                  6                  7                  8        

    0   0.000613201248557  0.021057085688654 -0.007506054411212 -0.009961114049470
    1  -0.171583724083247 -0.175707604512828  0.110698309794071  0.147426304751375
    2  -0.411455702769630 -0.355347616526766  0.198328852789806  0.207636754865583
    3   0.840050882098144  0.669086747494110 -0.390465893856161 -0.197693857055157
    4   2.552412568073118  1.741929852645214 -0.997006507015433 -0.167405962126268
    5   4.914471953353556  3.745822421927444 -2.061326246427665  0.138854761692731
    6   3.749749594150191  5.641393106414430 -3.689265816507590  1.146902474321292
    7  -2.058322850997823 -3.687905688981804  5.989325129271525 -3.306837202383964
    8   0.138850147491225  1.146339861688343 -3.313010218213443  4.729268105795271
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000192743976
Norm of residual vector 0  after precondition    0.0000192743976
                     1   0.0856275324   1.38e-07    1.93e-05      N
Norm of residual vector af preconditioning    0.0000035087393
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.6276939765
FSD    , D(norm sigma)=   0.0001295846
WamefSD, D(norm sigma)=  -0.0164322531
WmnieSD, D(norm sigma)=   0.1027271575
WmaijDS, D(norm sigma)=   0.0142927645
WabejDS, D(norm sigma)=  -0.0011515820
WnmjeDS, D(norm sigma)=   0.0000411291
WbmfeDS, D(norm sigma)=  -0.0000316306
Fbe_FDD , D(norm sigma)=   3.4184647888
 Fmj_DD, D(norm sigma)=   4.5530584605
WmnijDD, D(norm sigma)=   0.7254319712
WabefDD, D(norm sigma)=   0.2639155555
WmbejDD, D(norm sigma)=  -1.1301059522
WmnefDD XAF, D(norm sigma)=   0.0006705244
WmnefDD XLI, D(norm sigma)=   0.0000124032
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=   9.5587168978
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679
    6   0.014277276727225 -0.180535941335988 -0.361268217390098  0.676732109724347  1.746973516070895
    7  -0.009227571225977  0.107161367252307  0.189174062585964 -0.387629789143932 -0.995497336052431
    8  -0.012515960452876  0.146664236427977  0.208926146555650 -0.196064491315596 -0.163966858494363
    9   0.010319844578362 -0.154411348958441 -0.338451991791659  0.385460281642416  0.643133014404937

                5                  6                  7                  8                  9        

    0   0.000613201248557  0.021057085688654 -0.007506054411212 -0.009961114049470  0.021294849845127
    1  -0.171583724083247 -0.175707604512828  0.110698309794071  0.147426304751375 -0.155724132394389
    2  -0.411455702769630 -0.355347616526766  0.198328852789806  0.207636754865583 -0.343843751560932
    3   0.840050882098144  0.669086747494110 -0.390465893856161 -0.197693857055157  0.391743778229189
    4   2.552412568073118  1.741929852645214 -0.997006507015433 -0.167405962126268  0.645454513056079
    5   4.914471953353556  3.745822421927444 -2.061326246427665  0.138854761692731  0.734531502912956
    6   3.749749594150191  5.641393106414430 -3.689265816507590  1.146902474321292  0.317285704714142
    7  -2.058322850997823 -3.687905688981804  5.989325129271525 -3.306837202383964  0.738463655579307
    8   0.138850147491225  1.146339861688343 -3.313010218213443  4.729268105795271 -2.376957876945044
    9   0.735611373232721  0.316475143287638  0.745450084953881 -2.380990162455667  3.712936929976261
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000062550363
Norm of residual vector 0  after precondition    0.0000062550363
                     1   0.0856275929   6.05e-08    6.26e-06      N
Norm of residual vector af preconditioning    0.0000011375832
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   2.7427866475
FSD    , D(norm sigma)=   0.0014834245
WamefSD, D(norm sigma)=  -0.0017137653
WmnieSD, D(norm sigma)=   0.1103850579
WmaijDS, D(norm sigma)=   0.0142431353
WabejDS, D(norm sigma)=  -0.0007723242
WnmjeDS, D(norm sigma)=   0.0000117691
WbmfeDS, D(norm sigma)=  -0.0000276544
Fbe_FDD , D(norm sigma)=   2.2835808990
 Fmj_DD, D(norm sigma)=   3.0581175984
WmnijDD, D(norm sigma)=   0.6024284351
WabefDD, D(norm sigma)=   0.3091370709
WmbejDD, D(norm sigma)=  -1.1060934572
WmnefDD XAF, D(norm sigma)=   0.0009297966
WmnefDD XLI, D(norm sigma)=   0.0000828977
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=   8.0145795309
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679
    6   0.014277276727225 -0.180535941335988 -0.361268217390098  0.676732109724347  1.746973516070895
    7  -0.009227571225977  0.107161367252307  0.189174062585964 -0.387629789143932 -0.995497336052431
    8  -0.012515960452876  0.146664236427977  0.208926146555650 -0.196064491315596 -0.163966858494363
    9   0.010319844578362 -0.154411348958441 -0.338451991791659  0.385460281642416  0.643133014404937
   10  -0.005288654089976  0.064273469642521  0.111861855977993 -0.197004440354444 -0.528109032636099

                5                  6                  7                  8                  9        

    0   0.000613201248557  0.021057085688654 -0.007506054411212 -0.009961114049470  0.021294849845127
    1  -0.171583724083247 -0.175707604512828  0.110698309794071  0.147426304751375 -0.155724132394389
    2  -0.411455702769630 -0.355347616526766  0.198328852789806  0.207636754865583 -0.343843751560932
    3   0.840050882098144  0.669086747494110 -0.390465893856161 -0.197693857055157  0.391743778229189
    4   2.552412568073118  1.741929852645214 -0.997006507015433 -0.167405962126268  0.645454513056079
    5   4.914471953353556  3.745822421927444 -2.061326246427665  0.138854761692731  0.734531502912956
    6   3.749749594150191  5.641393106414430 -3.689265816507590  1.146902474321292  0.317285704714142
    7  -2.058322850997823 -3.687905688981804  5.989325129271525 -3.306837202383964  0.738463655579307
    8   0.138850147491225  1.146339861688343 -3.313010218213443  4.729268105795271 -2.376957876945044
    9   0.735611373232721  0.316475143287638  0.745450084953881 -2.380990162455667  3.712936929976261
   10  -0.921767180479506 -0.990855775046951  0.743365355273721  0.114616506479468 -1.650123091613399

               10        

    0   0.005361536736262
    1   0.059669794288407
    2   0.108943211414387
    3  -0.197601525834180
    4  -0.524228402998633
    5  -0.917312626943152
    6  -0.989746973705595
    7   0.743792799799121
    8   0.118696683411355
    9  -1.652291092498815
   10   3.182584625388008
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000018878071
Norm of residual vector 0  after precondition    0.0000018878071
                     1   0.0856276209   2.80e-08    1.89e-06      N
Norm of residual vector af preconditioning    0.0000003599851
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   3.1841219305
FSD    , D(norm sigma)=   0.0011347424
WamefSD, D(norm sigma)=  -0.0048272546
WmnieSD, D(norm sigma)=   0.1521620419
WmaijDS, D(norm sigma)=   0.0115500443
WabejDS, D(norm sigma)=  -0.0005637720
WnmjeDS, D(norm sigma)=   0.0000567683
WbmfeDS, D(norm sigma)=   0.0000017815
Fbe_FDD , D(norm sigma)=   1.4562881506
 Fmj_DD, D(norm sigma)=   3.9315253595
WmnijDD, D(norm sigma)=   0.6894528756
WabefDD, D(norm sigma)=   0.2910891409
WmbejDD, D(norm sigma)=  -1.0902058402
WmnefDD XAF, D(norm sigma)=   0.0008957157
WmnefDD XLI, D(norm sigma)=   0.0001867127
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=   8.6228683969
The G Matrix

                0                  1                  2                  3                  4        

    0   0.118934797352053 -0.288094797410748 -0.045353606780253 -0.006597712434481  0.013825602722632
    1  -0.267983459935125  2.460171578562123  0.585054838655727  0.023082516880203 -0.106086618972004
    2  -0.023493333738480  0.605895390355434  1.721791307211344 -0.468586173743491 -0.238846013114835
    3  -0.002587160102961  0.004295789637316 -0.473524599501602  1.537500860852363  0.974554582242434
    4   0.009852654044720 -0.110929353201458 -0.233719973659164  0.970348481208717  2.922486011014221
    5   0.012085062206450 -0.169611920978921 -0.411876602664158  0.842913824506919  2.554828490232679
    6   0.014277276727225 -0.180535941335988 -0.361268217390098  0.676732109724347  1.746973516070895
    7  -0.009227571225977  0.107161367252307  0.189174062585964 -0.387629789143932 -0.995497336052431
    8  -0.012515960452876  0.146664236427977  0.208926146555650 -0.196064491315596 -0.163966858494363
    9   0.010319844578362 -0.154411348958441 -0.338451991791659  0.385460281642416  0.643133014404937
   10  -0.005288654089976  0.064273469642521  0.111861855977993 -0.197004440354444 -0.528109032636099
   11   0.001368114572172 -0.003284569487747  0.039615085492025 -0.085267397570251 -0.386528140231625

                5                  6                  7                  8                  9        

    0   0.000613201248557  0.021057085688654 -0.007506054411212 -0.009961114049470  0.021294849845127
    1  -0.171583724083247 -0.175707604512828  0.110698309794071  0.147426304751375 -0.155724132394389
    2  -0.411455702769630 -0.355347616526766  0.198328852789806  0.207636754865583 -0.343843751560932
    3   0.840050882098144  0.669086747494110 -0.390465893856161 -0.197693857055157  0.391743778229189
    4   2.552412568073118  1.741929852645214 -0.997006507015433 -0.167405962126268  0.645454513056079
    5   4.914471953353556  3.745822421927444 -2.061326246427665  0.138854761692731  0.734531502912956
    6   3.749749594150191  5.641393106414430 -3.689265816507590  1.146902474321292  0.317285704714142
    7  -2.058322850997823 -3.687905688981804  5.989325129271525 -3.306837202383964  0.738463655579307
    8   0.138850147491225  1.146339861688343 -3.313010218213443  4.729268105795271 -2.376957876945044
    9   0.735611373232721  0.316475143287638  0.745450084953881 -2.380990162455667  3.712936929976261
   10  -0.921767180479506 -0.990855775046951  0.743365355273721  0.114616506479468 -1.650123091613399
   11  -0.964821075690423 -1.639643865636008  2.151414323296544 -1.614039265226632  0.484327491614766

               10                 11        

    0   0.005361536736262 -0.009213434696699
    1   0.059669794288407 -0.001170233427509
    2   0.108943211414387  0.037012068139510
    3  -0.197601525834180 -0.083610405614907
    4  -0.524228402998633 -0.389115768928631
    5  -0.917312626943152 -0.966728370543066
    6  -0.989746973705595 -1.636429743199305
    7   0.743792799799121  2.150534628725766
    8   0.118696683411355 -1.609547777206550
    9  -1.652291092498815  0.482178124867530
   10   3.182584625388008  1.414885602223148
   11   1.416213480708796  3.768729802957273
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000005123544
Norm of residual vector 0  after precondition    0.0000005123544
                     1   0.0856276307   9.83e-09    5.12e-07      Y
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9921114  -0.0043308   0.0330019   0.0319882   0.0392077  -0.0474598   0.0201890  -0.0338280   0.0963243  -0.0006010
    2   0.1203384   0.1090008  -0.0549801  -0.1615724  -0.1834837   0.3521240  -0.1399310   0.2849901  -0.8236416   0.0135467
    3  -0.0332134  -0.2920038   0.1191571   0.3351559   0.4869985  -0.5508212   0.1884188   0.1416158  -0.4463870   0.0304163
    4  -0.0109847  -0.5249920   0.1306648   0.5302953   0.0162715   0.4319685  -0.4416545  -0.1276276   0.0290200  -0.1029669
    5   0.0029717   0.5609182  -0.0648634   0.0802631   0.3178963  -0.1698774  -0.4656498  -0.3238565  -0.1413629  -0.2447863
    6  -0.0009255  -0.4510294  -0.0017424  -0.4205922  -0.2511657  -0.2509028   0.1041205  -0.2288707  -0.1606323  -0.3120934
    7   0.0002692   0.2878993   0.1381600   0.4379242  -0.1326374   0.1571241   0.5003009   0.2560066   0.0165163  -0.1585643
    8   0.0000666   0.1409458   0.3475466   0.2316365  -0.3715393  -0.0776460   0.2392772  -0.4487060  -0.1908987  -0.0754726
    9   0.0000206   0.0758097   0.4985979   0.0432688  -0.3949497  -0.2884182  -0.3145058  -0.0378536   0.0033768   0.0263387
   10   0.0000065   0.0241135   0.5822208  -0.2196793   0.1078983  -0.0321230  -0.1868315   0.3956495   0.0981065   0.3527029
   11   0.0000020   0.0006649   0.4346333  -0.2740762   0.3757382   0.2813100   0.1340332   0.0443220   0.0539087  -0.6487427
   12  -0.0000005   0.0089313  -0.2098625   0.1590802  -0.3142948  -0.3128510  -0.2498825   0.5451746   0.1311063  -0.5041501

          11          12

    1  -0.0044826  -0.0016133
    2   0.0520679   0.0188592
    3   0.0916772   0.0405770
    4  -0.1372537  -0.0860164
    5  -0.2794180  -0.2300663
    6  -0.3578522  -0.4215464
    7  -0.1666838  -0.5348114
    8  -0.2632499   0.5358922
    9   0.5692388  -0.2826007
   10  -0.5228925   0.0251069
   11   0.2232289   0.1526155
   12  -0.1397441   0.2880553
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9921114   0.0034175  -0.0312256   0.0335428  -0.0481636   0.0426215  -0.0012187   0.1006619   0.0004250  -0.0044552
    2  -0.1203385  -0.1078250   0.0779263  -0.1652506   0.2725645  -0.3384354  -0.0157975  -0.8585206  -0.0036537   0.0499578
    3   0.0332135   0.2892656  -0.1572903   0.3623799  -0.6294241   0.3696920  -0.1456995  -0.4646773   0.0227499   0.0875298
    4   0.0109848   0.5223983  -0.2152946   0.5169342   0.2020472  -0.4538170   0.3634594   0.0518290  -0.1211571  -0.1269773
    5  -0.0029717  -0.5593947   0.0882632   0.1425706  -0.3429461  -0.0308764   0.5475146  -0.0778868  -0.3082457  -0.2538933
    6   0.0009255   0.4506505   0.0310132  -0.4719451   0.0787890   0.3316205   0.0679057  -0.1010882  -0.3586910  -0.3144746
    7  -0.0002693  -0.2901711  -0.2237912   0.3832614   0.2387283   0.0463647  -0.5588888  -0.0133721  -0.0699593  -0.1161126
    8  -0.0000665  -0.1491410  -0.3981215   0.1161176   0.3694353   0.4062745   0.0682251  -0.0851983  -0.3100063  -0.3105911
    9  -0.0000206  -0.0870385  -0.5847449  -0.1657959   0.1246254   0.1790529   0.3625762  -0.0188937   0.1427336   0.5948363
   10  -0.0000063  -0.0395884  -0.5286798  -0.3045744  -0.2667814  -0.2727975  -0.0632807   0.0026901   0.4385784  -0.5358015
   11  -0.0000017  -0.0139273  -0.2882639  -0.2221305  -0.2870432  -0.3954874  -0.2992609   0.1005555  -0.6688745   0.2438875

          11

    1   0.0017641
    2  -0.0227014
    3  -0.0473848
    4   0.0988085
    5   0.2578633
    6   0.4617469
    7   0.5675141
    8  -0.5440251
    9   0.2644306
   10  -0.0058620
   11  -0.1406270
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9921114  -0.9921114  -0.0043308   0.0330019   0.0319882   0.0392077  -0.0474598   0.0201890  -0.0338280   0.0963243
    2   0.1203384  -0.1203385   0.1090008  -0.0549801  -0.1615724  -0.1834837   0.3521240  -0.1399310   0.2849901  -0.8236416
    3  -0.0332134   0.0332135  -0.2920038   0.1191571   0.3351559   0.4869985  -0.5508212   0.1884188   0.1416158  -0.4463870
    4  -0.0109847   0.0109848  -0.5249920   0.1306648   0.5302953   0.0162715   0.4319685  -0.4416545  -0.1276276   0.0290200
    5   0.0029717  -0.0029717   0.5609182  -0.0648634   0.0802631   0.3178963  -0.1698774  -0.4656498  -0.3238565  -0.1413629
    6  -0.0009255   0.0009255  -0.4510294  -0.0017424  -0.4205922  -0.2511657  -0.2509028   0.1041205  -0.2288707  -0.1606323
    7   0.0002692  -0.0002693   0.2878993   0.1381600   0.4379242  -0.1326374   0.1571241   0.5003009   0.2560066   0.0165163
    8   0.0000666  -0.0000665   0.1409458   0.3475466   0.2316365  -0.3715393  -0.0776460   0.2392772  -0.4487060  -0.1908987
    9   0.0000206  -0.0000206   0.0758097   0.4985979   0.0432688  -0.3949497  -0.2884182  -0.3145058  -0.0378536   0.0033768
   10   0.0000065  -0.0000063   0.0241135   0.5822208  -0.2196793   0.1078983  -0.0321230  -0.1868315   0.3956495   0.0981065
   11   0.0000020  -0.0000017   0.0006649   0.4346333  -0.2740762   0.3757382   0.2813100   0.1340332   0.0443220   0.0539087
   12  -0.0000005   0.0000000   0.0089313  -0.2098625   0.1590802  -0.3142948  -0.3128510  -0.2498825   0.5451746   0.1311063

          11          12          13          14          15          16          17          18          19          20

    1  -0.0006010  -0.0044826  -0.0016133   0.0034175  -0.0312256   0.0335428  -0.0481636   0.0426215  -0.0012187   0.1006619
    2   0.0135467   0.0520679   0.0188592  -0.1078250   0.0779263  -0.1652506   0.2725645  -0.3384354  -0.0157975  -0.8585206
    3   0.0304163   0.0916772   0.0405770   0.2892656  -0.1572903   0.3623799  -0.6294241   0.3696920  -0.1456995  -0.4646773
    4  -0.1029669  -0.1372537  -0.0860164   0.5223983  -0.2152946   0.5169342   0.2020472  -0.4538170   0.3634594   0.0518290
    5  -0.2447863  -0.2794180  -0.2300663  -0.5593947   0.0882632   0.1425706  -0.3429461  -0.0308764   0.5475146  -0.0778868
    6  -0.3120934  -0.3578522  -0.4215464   0.4506505   0.0310132  -0.4719451   0.0787890   0.3316205   0.0679057  -0.1010882
    7  -0.1585643  -0.1666838  -0.5348114  -0.2901711  -0.2237912   0.3832614   0.2387283   0.0463647  -0.5588888  -0.0133721
    8  -0.0754726  -0.2632499   0.5358922  -0.1491410  -0.3981215   0.1161176   0.3694353   0.4062745   0.0682251  -0.0851983
    9   0.0263387   0.5692388  -0.2826007  -0.0870385  -0.5847449  -0.1657959   0.1246254   0.1790529   0.3625762  -0.0188937
   10   0.3527029  -0.5228925   0.0251069  -0.0395884  -0.5286798  -0.3045744  -0.2667814  -0.2727975  -0.0632807   0.0026901
   11  -0.6487427   0.2232289   0.1526155  -0.0139273  -0.2882639  -0.2221305  -0.2870432  -0.3954874  -0.2992609   0.1005555
   12  -0.5041501  -0.1397441   0.2880553   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0004250  -0.0044552   0.0017641
    2  -0.0036537   0.0499578  -0.0227014
    3   0.0227499   0.0875298  -0.0473848
    4  -0.1211571  -0.1269773   0.0988085
    5  -0.3082457  -0.2538933   0.2578633
    6  -0.3586910  -0.3144746   0.4617469
    7  -0.0699593  -0.1161126   0.5675141
    8  -0.3100063  -0.3105911  -0.5440251
    9   0.1427336   0.5948363   0.2644306
   10   0.4385784  -0.5358015  -0.0058620
   11  -0.6688745   0.2438875  -0.1406270
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.085627630701974  0.015233855655984
    1  -0.000000000019344  1.532424530571503
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000005123853
Norm of residual vector 0  after precondition    0.0000005123853
                     1   0.0856276307   2.03e-13    5.12e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2

    1  -1.0000000  -0.0105288
    2  -0.0000000  -0.9999446
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9921114  -0.0043308   0.0330019   0.0319882   0.0392077  -0.0474598   0.0201890  -0.0338280   0.0963243  -0.0006010
    2   0.1203384   0.1090008  -0.0549801  -0.1615724  -0.1834837   0.3521240  -0.1399310   0.2849901  -0.8236416   0.0135467
    3  -0.0332134  -0.2920038   0.1191571   0.3351559   0.4869985  -0.5508212   0.1884188   0.1416158  -0.4463870   0.0304163
    4  -0.0109847  -0.5249920   0.1306648   0.5302953   0.0162715   0.4319685  -0.4416545  -0.1276276   0.0290200  -0.1029669
    5   0.0029717   0.5609182  -0.0648634   0.0802631   0.3178963  -0.1698774  -0.4656498  -0.3238565  -0.1413629  -0.2447863
    6  -0.0009255  -0.4510294  -0.0017424  -0.4205922  -0.2511657  -0.2509028   0.1041205  -0.2288707  -0.1606323  -0.3120934
    7   0.0002692   0.2878993   0.1381600   0.4379242  -0.1326374   0.1571241   0.5003009   0.2560066   0.0165163  -0.1585643
    8   0.0000666   0.1409458   0.3475466   0.2316365  -0.3715393  -0.0776460   0.2392772  -0.4487060  -0.1908987  -0.0754726
    9   0.0000206   0.0758097   0.4985979   0.0432688  -0.3949497  -0.2884182  -0.3145058  -0.0378536   0.0033768   0.0263387
   10   0.0000065   0.0241135   0.5822208  -0.2196793   0.1078983  -0.0321230  -0.1868315   0.3956495   0.0981065   0.3527029
   11   0.0000020   0.0006649   0.4346333  -0.2740762   0.3757382   0.2813100   0.1340332   0.0443220   0.0539087  -0.6487427
   12  -0.0000005   0.0089313  -0.2098625   0.1590802  -0.3142948  -0.3128510  -0.2498825   0.5451746   0.1311063  -0.5041501

          11          12

    1  -0.0044826  -0.0016133
    2   0.0520679   0.0188592
    3   0.0916772   0.0405770
    4  -0.1372537  -0.0860164
    5  -0.2794180  -0.2300663
    6  -0.3578522  -0.4215464
    7  -0.1666838  -0.5348114
    8  -0.2632499   0.5358922
    9   0.5692388  -0.2826007
   10  -0.5228925   0.0251069
   11   0.2232289   0.1526155
   12  -0.1397441   0.2880553
alpha_tot

           1           2

    1  -1.0000000  -0.0105288
    2  -0.0000000  -0.9999446

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6281834670
<R|R> =   1.0000000000000000
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      2.330    18793.1   0.0856276307   -75.6281834670

Largest components of excited wave function #1:
	RIA alpha
	          2   5         0.0207129467
	          3   1        -0.0107959480
	          1   5         0.0089109243
	          3   0         0.0058672634
	          3   2        -0.0047465046
	Ria beta
	          2   6        -0.9884955304
	          2   5         0.0697008282
	          1   6        -0.0427350937
	          1   5         0.0043932099
	          0   5         0.0006441542
	RIJAB alpha
	  3   4   0   7         0.0008656788
	  3   4   7   0        -0.0008656788
	  4   3   0   7        -0.0008656788
	  4   3   7   0         0.0008656788
	  1   4   5   7         0.0007774622
	Rijab beta
	  4   2   7   5         0.0204751699
	  4   2   9   5        -0.0143243346
	  4   2   8   5        -0.0128385055
	  4   1   7   6        -0.0117854192
	  2   1   5   0         0.0115494303
	RIjAb alpha,beta
	  3   2   5   5         0.0472141547
	  3   2   5   6         0.0370733553
	  2   2   1   5        -0.0341649908
	  4   1   7   6        -0.0275811208
	  4   2   7   5         0.0275690347

	Total # of sigma evaluations: 12
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:03 2008

user time   =       0.19 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:04 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.596672115023424
	Reference energy    (CC_INFO) =  -75.596672115023409
	CCSD energy         (CC_INFO) =   -0.117138982682230
	Total CCSD energy   (CC_INFO) =  -75.713811097705644

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0856276307   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.998516885565530    2.141e-02
	   2         0.999038931590503    1.011e-02
	   3         0.999850196079384    4.730e-03
	   4         1.000011878391720    1.426e-03
	   5         1.000028473432736    2.899e-04
	   6         1.000037141324706    7.459e-05
	   7         1.000039283924459    2.170e-05
	   8         1.000039713224871    7.430e-06
	   9         1.000039880000648    2.169e-06
	  10         1.000039940112417    6.770e-07
	  11         1.000039954140087    2.243e-07
	  12         1.000039954335611    7.208e-08

	Initial  <L|R>  =        0.9989539490
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9844714308
	L2 * R2 =        0.0155285692
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001087142556975

	Largest LIA Amplitudes:
	          2   0         0.0210960164
	          3   6        -0.0112580672
	          1   0         0.0084723972
	          3   5         0.0064649574
	          3   0        -0.0048030359
	          3   0         0.0034054137
	          0   0         0.0005124680
	          3   0        -0.0000188097

	Largest Lia Amplitudes:
	          2   1        -0.9882783069
	          2   0         0.0712451649
	          1   1        -0.0438567799
	          1   0         0.0037481895
	          0   0         0.0006410355
	          0   1         0.0005706664

	Largest LIJAB Amplitudes:
	  4   3   7   0         0.0013012246
	  3   2   1   0         0.0010520889
	  4   3   9   0        -0.0007830823
	  4   1   7   5         0.0007826194
	  4   3   7   2        -0.0006591161
	  4   2   7   5         0.0006486219
	  3   2   2   1         0.0005304004
	  2   1   5   0         0.0004993698
	  4   1   9   5        -0.0004851318
	  2   1   5   2        -0.0004242790

	Largest Lijab Amplitudes:
	  4   2   7   5         0.0269177938
	  4   2   9   5        -0.0183893288
	  4   2   8   5        -0.0156219188
	  2   1   5   0         0.0149375927
	  4   2   7   6         0.0146219744
	  4   1   7   6        -0.0141137953
	  4   2   8   6        -0.0115157823
	  2   1   5   3         0.0114252041
	  2   1   6   3         0.0103521925
	  2   1   6   0         0.0098512124

	Largest LIjAb Amplitudes:
	  3   2   5   5         0.0509129188
	  2   2   1   5        -0.0388410480
	  3   2   5   6         0.0355124285
	  4   2   7   5         0.0335537460
	  4   1   7   6        -0.0298718735
	  2   2   1   6         0.0265147477
	  4   2   9   5        -0.0246756117
	  1   2   0   5         0.0238184231
	  4   1   9   6         0.0221192072
	  1   2   3   5         0.0206075599

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:04 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:04 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.596672115023424
	Reference energy    (file100) =  -75.596672115023409
	CCSD energy         (CC_INFO) =   -0.117138982682230
	Total CCSD energy   (CC_INFO) =  -75.713811097705644

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0856276307   0.00000000

energy:    0.0856276307
XIA amplitudes: norm=   0.065710147587818 dot=   0.004317823496013
X1 amplitudes:  norm=   0.077827158447462 dot=   0.006057066592006
Norm of Xi:    1.399201380658486
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:04 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:04 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.596672115023424
	Reference energy    (CC_INFO) =  -75.596672115023409
	CCSD energy         (CC_INFO) =   -0.117138982682230
	Total CCSD energy   (CC_INFO) =  -75.713811097705644
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.117406450370410    0.000e+00
	   1         0.153431103289949    5.594e-02
	   2         0.164157351910895    1.556e-02
	   3         0.166850544482037    4.191e-03
	   4         0.167159894552027    1.127e-03
	   5         0.167201298385984    3.909e-04
	   6         0.167204750412346    1.556e-04
	   7         0.167204104194195    5.845e-05
	   8         0.167203638998902    1.967e-05
	   9         0.167204069991460    5.553e-06
	  10         0.167203982147692    2.002e-06
	  11         0.167203909562824    7.715e-07
	  12         0.167203918532575    1.903e-07
	  13         0.167203919026084    4.466e-08

	Largest LIA Amplitudes:
	          3   5        -0.0395879147
	          2   1        -0.0314022474
	          2   0        -0.0127645522
	          1   0        -0.0122831579
	          1   1        -0.0110581615
	          2   3         0.0083136730
	          4   7         0.0044230048
	          1   2         0.0041843830
	          1   3         0.0038892571
	          4   8        -0.0034798267

	Largest Lia Amplitudes:
	          4   7        -0.0210803519
	          1   0        -0.0106767123
	          1   3        -0.0061630017
	          4   9         0.0059219298
	          1   1         0.0046959722
	          2   1        -0.0044008624
	          4   8         0.0038799827
	          2   3         0.0021729293
	          2   2        -0.0016615005
	          1   2         0.0016032460

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0249641178
	  4   3   7   5        -0.0197586675
	  4   2   7   1         0.0168917082
	  4   3   9   5         0.0149525893
	  4   2   9   1        -0.0132568054
	  3   2   5   0         0.0128312008
	  4   3   8   5         0.0128202989
	  4   2   8   1        -0.0116332947
	  3   1   5   0        -0.0111479236
	  3   1   5   3        -0.0103392839

	Largest Lijab Amplitudes:
	  4   1   8   0         0.0075863283
	  4   1   7   0        -0.0073640015
	  4   2   7   1        -0.0065354934
	  4   1   7   3        -0.0063788408
	  4   1   9   3         0.0055767352
	  4   1   8   2        -0.0046752898
	  4   1   7   2         0.0045499828
	  4   1   8   3         0.0042224786
	  4   2   9   1         0.0039490199
	  4   1   9   0         0.0034985100

	Largest LIjAb Amplitudes:
	  4   4   7   7        -0.0506082766
	  4   4   9   7         0.0340236111
	  4   4   7   9         0.0335759217
	  4   4   9   9        -0.0288650775
	  2   4   1   7         0.0264787831
	  3   4   5   7        -0.0255751072
	  2   4   0   7         0.0230970500
	  1   4   0   7        -0.0209073506
	  4   4   0   0        -0.0204334376
	  4   1   7   0        -0.0200539546

	Iterations converged.

Norm of Zeta:    0.167203919026084
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.596672115023424
	Reference energy    (file100) =  -75.596672115023409
	CCSD energy         (CC_INFO) =   -0.117138982682230
	Total CCSD energy   (CC_INFO) =  -75.713811097705644

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0856276307   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.862740480361061
	IJKL energy                =    0.030742451783796
	IJKA energy                =   -0.006347798955356
	IJAB energy                =   -0.159270112011437
	IBJA energy                =   -0.724973858544612
	CIAB energy                =   -0.060573354297591
	ABCD energy                =    0.026170844791410
	Total two-electron energy  =   -0.894251827233791
	Total EOM CCSD correlation energy        =   -0.031511346872729
	CCSD correlation + EOM excitation energy =   -0.031511351980052
	Total EOM CCSD energy                    =  -75.628183461896143

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.635518030222514
	Kinetic energy (corr)  =   -0.094972383288777
	Kinetic energy (total) =   75.540545646933737
	-V/T (ref)             =    1.999486406436939
	-V/T (corr)            =   -0.233400475231339
	-V/T (total)           =    2.002293674864115

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.216238035788279
	IJKL energy                =   -6.448230447978959
	IJKA energy                =   -0.134282487750355
	IJAB energy                =   -0.159270112011437
	IBJA energy                =    6.528436174587372
	CIAB energy                =   -0.060573354297591
	ABCD energy                =    0.026170844791410
	Total two-electron energy  =   -0.247749382659560
	Total EOM CCSD correlation energy        =   -0.031511346871281
	CCSD correlation + EOM excitation energy =   -0.031511351980052
	Total EOM CCSD energy                    =  -75.628183461894693

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.216238035788279
	IJKL energy                =   -6.448230447978960
	IJKA energy                =   -0.134282487750355
	IJAB energy                =   -0.346338855888832
	IBJA energy                =    6.715504918464768
	CIAB energy                =   -0.060573354297591
	ABCD energy                =    0.026170844791410
	Total two-electron energy  =   -0.247749382659560
	Total EOM CCSD correlation energy        =   -0.031511346871281
	CCSD correlation + EOM excitation energy =   -0.031511351980052
	Total EOM CCSD energy                    =  -75.628183461894693
******************************************************************************
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******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13222611
     2      2          0        0.86248338
     2      3          0        0.93852720
     2      4          0        0.84954523
     2      5          1        1.48094245
     2      6          1        1.12850758
     2      7          1        0.71854199
     2      8          1        0.51762989
     2      9          1        0.30671900
     2     10          1        0.19582772
     3     11          0        0.38862580
     3     12          0        0.04589892
     1     13          0        0.38862580
     1     14          0        0.04589892


 -Atomic bond populations :

           1           2           3

    1   0.2089659   0.2211630  -0.0215464
    2   0.2211630   6.5278702   0.2211630
    3  -0.0215464   0.2211630   0.2089659


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.434525        +0.565475
       2            8.130951        -0.130951
       3            0.434525        +0.565475


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
         -0.0000000000         -0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   3.50738436e-45 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   6.91257506e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.71268 D  =   9.04852890e-30 C*m  =   1.06725017 a.u.
    |mu|   =   2.71268 D  =   9.04852890e-30 C*m  =   1.06725017 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.4436279181          1.1342748386
    2      8           -0.0000000000         -0.0000000000         -0.1429392532
    3      1            0.0000000000          1.4436279181          1.1342748386


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46478474    -0.00000000   -0.12671670    0.01025030
       2      -21.78269816    -0.00000000   -0.00000000   -0.07287765
       3       -0.46478474     0.00000000    0.12671670    0.01025030


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.08331660           -1.52994445           -1.31749173
       2          -1232.61241735        -1236.13863872        -1238.88668631
       3             -1.08331660           -1.52994445           -1.31749173

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.42422740
       2              0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.42422740


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22693433           -0.21969352           -0.00724080
       2              3.26683011           -0.25939126           -3.00743885
       3              0.22693433           -0.21969352           -0.00724080

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.42422740
       2              0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.42422740


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.31279937
       2            295.04443695
       3              0.31279937


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249783225952457
    One-electron Darwin term     :   0.197489088954217
    Total one-electron MVD terms :   -0.052294136998240

******************************************************************************
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******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6471668882
	Total SCF Energy            =       -75.5966721150

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.055310982132     0.053711761673
       2        0.000000000000     0.000000000000    -0.107423523346
       3        0.000000000000    -0.055310982132     0.053711761673

******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.4436279181   1.1342748386
  8.0    15.99491462  -0.0000000000  -0.0000000000  -0.1429392532
  1.0     1.00782503   0.0000000000   1.4436279181   1.1342748386
                       0.0000000000   0.0553109821   0.0537117617
                       0.0000000000   0.0000000000  -0.1074235233
                       0.0000000000  -0.0553109821   0.0537117617

Generating simple internals

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.02000029)
    (2 2 3) (1.02000029)
Bends
    (3 1 2 3) (97.00000000)

Putting simple, possibly redundant, internal coordinates in intco.dat.
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6281834670

Taking geometry step number 1

BuB^t Determinant: 2.264031e+00

Generating empirical Hessian.

Force Constants read from PSIF_OPTKING

No BFGS update performed.

Scaling displacements by 0.548390

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.02000029    0.04807283    0.00381904    1.02381933
 2    1.02000029    0.04807283    0.00381904    1.02381933
 3    1.69296937    0.64604325    0.50789081    2.20086019
   MAX force:    0.6460432500   RMS force:    0.3750528292

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.115076233755  0.027278303566
    3  0.014877393685  0.000224170741
    4  0.000086878241  0.000000016296
    5  0.000000008860  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.7246300235   0.7787156476
  8.0   0.0000000000   0.0000000000  -0.0981323303
  1.0   0.0000000000   1.7246300235   0.7787156476

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.5597708839663

  using old vector from file30 as initial guess
  energy from old vector:   -75.59667212

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 6.982664e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5994871741    8.415926e+01    0.000000e+00    0.000000e+00
    2       -75.6042134649    4.726291e-03    2.395927e-03    5.374010e-02
    3       -75.6061388338    1.925369e-03    1.751971e-03    2.744330e-02
    4       -75.6066822591    5.434253e-04    9.318076e-04    1.226607e-02
    5       -75.6068697764    1.875173e-04    5.874225e-04    8.114137e-03
    6       -75.6069415876    7.181115e-05    3.993661e-04    5.207272e-03
    7       -75.6069676271    2.603955e-05    2.564446e-04    3.172817e-03
    8       -75.6069763941    8.766960e-06    1.589893e-04    1.839322e-03
    9       -75.6069792599    2.865833e-06    9.540911e-05    1.047977e-03
   10       -75.6069801462    8.862751e-07    5.541077e-05    5.779759e-04
   11       -75.6069804079    2.616810e-07    3.116571e-05    3.119479e-04
   12       -75.6069804834    7.549936e-08    1.714448e-05    1.667679e-04
   13       -75.6069805046    2.127302e-08    9.246390e-06    8.844631e-05
   14       -75.6069805105    5.918565e-09    4.910395e-06    4.684465e-05
   15       -75.6069805122    1.656801e-09    2.588101e-06    2.497413e-05
   16       -75.6069805127    4.747420e-10    1.366021e-06    1.346671e-05
   17       -75.6069805128    1.401474e-10    7.257311e-07    7.344047e-06
   18       -75.6069805129    4.250467e-11    3.893641e-07    4.040661e-06
   19       -75.6069805129    1.305978e-11    2.111007e-07    2.233743e-06
   20       -75.6069805129    4.021672e-12    1.152346e-07    1.234423e-06
   21       -75.6069805129    1.236344e-12    6.302933e-08    6.796433e-07
   22       -75.6069805129    3.126388e-13    3.448949e-08    3.727104e-07
   23       -75.6069805129    1.421085e-13    1.891614e-08    2.038510e-07
   24       -75.6069805129    2.842171e-14    1.042064e-08    1.112671e-07
   25       -75.6069805129    0.000000e+00    5.757016e-09    6.052816e-08
   26       -75.6069805129    0.000000e+00    3.171279e-09    3.274549e-08
   27       -75.6069805129    2.842171e-14    1.731714e-09    1.761099e-08
   28       -75.6069805129    1.421085e-14    9.361791e-10    9.444551e-09
   29       -75.6069805129   -5.684342e-14    5.029990e-10    5.079702e-09
   30       -75.6069805129    1.421085e-14    2.705408e-10    2.756168e-09
   31       -75.6069805129   -1.421085e-14    1.467349e-10    1.512557e-09
   32       -75.6069805129    2.842171e-14    8.046358e-11    8.369788e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.078123     2A1     -1.779733     1B2     -1.180615  
   3A1     -1.004967  

  Singly occupied orbitals
   1B1     -0.675716  

  Unoccupied orbitals
   4A1     -0.142703     2B2     -0.041942     2B1      0.469737  
   5A1      0.486177     3B2      0.653417     6A1      0.666402  
   4B2      0.807170     7A1      1.166804     8A1     42.788671  


      * SCF total energy   =     -75.606980512881
        kinetic energy     =      75.598551770818
        nuc. attr. energy  =    -192.747785043290
        elec. rep. energy  =      41.542252759591
        potential energy   =    -151.205532283699
        virial theorem     =       1.999888518996
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:05 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:05 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.55977088396632
	SCF energy          (chkpt) =    -75.60698051288094

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:05 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:05 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.55977088396632
	SCF energy          (chkpt) =    -75.60698051288094

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.14923327247246
	Two-electron (AA) energy     =     15.44769066376572
	Two-electron (BB) energy     =      9.37782191078054
	Two-electron (AB) energy     =     20.56972558835200
	Two-electron energy          =     32.98248187562513
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.60698051288101
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:05 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:05 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.559770883966323
	SCF energy          (chkpt)   =  -75.606980512880938
	Reference energy    (file100) =  -75.606980512881009

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.111795401158181    0.000e+00    0.008259    0.016136    0.016136
     1        -0.113798560912617    4.376e-02    0.009964    0.023441    0.023441
     2        -0.114177947072903    1.057e-02    0.008874    0.020597    0.020597
     3        -0.114181242708024    3.142e-03    0.008496    0.019511    0.019511
     4        -0.114165744303598    9.847e-04    0.008336    0.018899    0.018899
     5        -0.114151699606061    3.031e-04    0.008286    0.018650    0.018650
     6        -0.114150892980141    6.395e-05    0.008278    0.018606    0.018606
     7        -0.114150172396436    1.882e-05    0.008277    0.018598    0.018598
     8        -0.114149887131749    8.232e-06    0.008277    0.018598    0.018598
     9        -0.114149710501719    3.355e-06    0.008277    0.018598    0.018598
    10        -0.114149678822105    1.033e-06    0.008277    0.018598    0.018598
    11        -0.114149676000837    3.135e-07    0.008277    0.018598    0.018598
    12        -0.114149677099872    7.870e-08    0.008277    0.018598    0.018598

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0106749425
	          1   0         0.0096971939
	          2   0         0.0094179797
	          4   8        -0.0083303927
	          1   2        -0.0078115399
	          1   3         0.0057989222
	          4   9        -0.0053711586
	          4   7         0.0034352436
	          2   2        -0.0028096868
	          2   3        -0.0015380032

	Largest Tia Amplitudes:
	          1   0        -0.0264544179
	          4   7        -0.0262054348
	          2   1         0.0194856433
	          2   0         0.0177467440
	          1   2         0.0138421402
	          4   9         0.0110793346
	          2   2        -0.0062692859
	          1   1         0.0051308050
	          2   3        -0.0050615357
	          1   3        -0.0035535959

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0245551001
	  4   3   7   5        -0.0197914518
	  4   2   7   1         0.0192791985
	  4   3   8   5         0.0154924652
	  4   2   8   1        -0.0140687762
	  4   3   9   5         0.0120390614
	  4   2   9   1        -0.0119387133
	  3   1   5   3        -0.0116778043
	  2   1   3   1        -0.0111538511
	  3   1   5   0        -0.0110298249

	Largest Tijab Amplitudes:
	  4   2   7   1         0.0197900267
	  4   2   8   1        -0.0135105159
	  4   2   9   1        -0.0117165247
	  2   1   3   1        -0.0103819554
	  2   1   1   0         0.0098464254
	  4   1   7   0        -0.0086129460
	  4   2   8   0        -0.0077086638
	  4   1   7   3        -0.0073569063
	  4   1   8   0         0.0070216269
	  4   1   8   3         0.0064286276

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0455357338
	  4   4   7   7        -0.0421484157
	  3   1   0   6        -0.0346693194
	  3   2   5   1         0.0328218314
	  3   4   7   6        -0.0283659088
	  4   4   0   0        -0.0279263724
	  4   4   9   7         0.0277688752
	  4   4   7   9         0.0276554337
	  4   4   9   9        -0.0271580278
	  2   4   1   7         0.0261229710

	SCF energy       (chkpt)   =  -75.606980512880938
	Reference energy (file100) =  -75.606980512881009
	CCSD correlation energy    =   -0.114149677099872
      * CCSD total energy          =  -75.721130189980883

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:06 2008

user time   =       0.25 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:06 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:06 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:06 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.559770883966323
	SCF energy          (chkpt)   =  -75.606980512880938
	Reference energy    (file100) =  -75.606980512881009
	CCSD energy         (file100) =   -0.114149677099872

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3666.4253559704
Fmi   dot Fmi   total  904.8263692236
Fme   dot Fme   total    0.0034246456
WMBIJ dot WMBIJ total    1.4848856531
Wmbij dot Wmbij total    1.0062704696
WMbIj dot WMbIj total    3.0798173194
WmBiJ dot WmBiJ total    3.1110307813
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.8162761598
SigmaSS, D(norm sigma)=  -0.8222042038
SigmaSS, D(norm sigma)=  -0.1250478166
SigmaSS, D(norm sigma)=  -0.7691109970
SigmaSS, D(norm sigma)=   0.5255186425
SigmaSS, D(norm sigma)=   0.4798658648
SigmaSS, D(norm sigma)=  -1.0119167719
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.0589669890
SigmaSS, D(norm sigma)=  -1.0788057150
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   4.7019992128
SigmaSS, D(norm sigma)=  -4.7019992128
SigmaSS, D(norm sigma)=   4.7019992128
SigmaSS, D(norm sigma)=   6.8758021453
SigmaSS, D(norm sigma)= -11.5778013581
SigmaSS, D(norm sigma)=   4.7019992128
SigmaSS, D(norm sigma)=   6.8758021453
SigmaSS, D(norm sigma)=   3.6998314879
SigmaSS, D(norm sigma)= -15.2776328461
SigmaSS, D(norm sigma)=   4.7019992128
SigmaSS, D(norm sigma)=   6.8758021453
SigmaSS, D(norm sigma)=   3.6998314879
SigmaSS, D(norm sigma)=  -8.8708590592
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000368224857260  0.000000000000000
    1  (  1)  0.005768991143707  0.000000000000000
    2  (  2)  0.014350778778563  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.002049311405847 -0.014023388701764 -0.001161239964706  0.003791762797933 -0.000010612072763

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000530912944979  0.000361179602394
    1  (  1) -0.001950440549144 -0.030640748446674
    2  (  2)  0.052424164799393 -0.997924191548787

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0731680331
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3328161184
WabejDS, D(norm sigma)=  -0.1203328232
WnmjeDS, D(norm sigma)=   0.0003470979
WbmfeDS, D(norm sigma)=   0.0043345874
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2903330136
The G Matrix

                0        

    0   0.073168032887821
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2809620930329
Norm of residual vector 0  after precondition    0.2809620930329
                     1   0.0731680329   7.32e-02    2.81e-01      N
Norm of residual vector af preconditioning    0.0815713972676
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000682346
FSD    , D(norm sigma)=   0.0192117695
WamefSD, D(norm sigma)=   0.3176696192
WmnieSD, D(norm sigma)=  -0.0077476315
WmaijDS, D(norm sigma)=   0.0000000001
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.9249790653
 Fmj_DD, D(norm sigma)=   2.3110754371
WmnijDD, D(norm sigma)=   0.6757699772
WabefDD, D(norm sigma)=   0.5076412833
WmbejDD, D(norm sigma)=  -1.8719886330
WmnefDD XAF, D(norm sigma)=   0.0156910447
WmnefDD XLI, D(norm sigma)=   0.0003173110
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.8926874775
The G Matrix

                0                  1        

    0   0.073168032887821 -0.280404828395863
    1  -0.256614838333862  2.476418612002544
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0533566965357
Norm of residual vector 0  after precondition    0.0533566965357
                     1   0.0435909117  -2.96e-02    5.34e-02      N
Norm of residual vector af preconditioning    0.0181339205625
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.7208718921
FSD    , D(norm sigma)=   0.0005949305
WamefSD, D(norm sigma)=  -0.0341516421
WmnieSD, D(norm sigma)=   0.1231646471
WmaijDS, D(norm sigma)=   0.0448807073
WabejDS, D(norm sigma)=  -0.0173619432
WnmjeDS, D(norm sigma)=   0.0000825450
WbmfeDS, D(norm sigma)=  -0.0000517495
Fbe_FDD , D(norm sigma)=   0.6394995086
 Fmj_DD, D(norm sigma)=   1.5922094474
WmnijDD, D(norm sigma)=   0.4381866929
WabefDD, D(norm sigma)=   0.3377944326
WmbejDD, D(norm sigma)=  -1.3323055354
WmnefDD XAF, D(norm sigma)=   0.0029996519
WmnefDD XLI, D(norm sigma)=   0.0002283728
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.5166419581
The G Matrix

                0                  1                  2        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596
    1  -0.256614838333862  2.476418612002544  0.560371142355981
    2  -0.020110299306199  0.582840148266200  1.548318106298225
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0188049021171
Norm of residual vector 0  after precondition    0.0188049021171
                     1   0.0428120585  -7.79e-04    1.88e-02      N
Norm of residual vector af preconditioning    0.0049948096066
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.8080230942
FSD    , D(norm sigma)=  -0.0011294198
WamefSD, D(norm sigma)=   0.0544221673
WmnieSD, D(norm sigma)=   0.0082117432
WmaijDS, D(norm sigma)=   0.0351033983
WabejDS, D(norm sigma)=  -0.0125288096
WnmjeDS, D(norm sigma)=   0.0000484625
WbmfeDS, D(norm sigma)=  -0.0001397243
Fbe_FDD , D(norm sigma)=   1.0577938372
 Fmj_DD, D(norm sigma)=   1.8430412646
WmnijDD, D(norm sigma)=   0.4352665780
WabefDD, D(norm sigma)=   0.3201848064
WmbejDD, D(norm sigma)=  -1.2309565449
WmnefDD XAF, D(norm sigma)=   0.0015067839
WmnefDD XLI, D(norm sigma)=   0.0001269159
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   3.3189745528
The G Matrix

                0                  1                  2                  3        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0082620032732
Norm of residual vector 0  after precondition    0.0082620032732
                     1   0.0427630996  -4.90e-05    8.26e-03      N
Norm of residual vector af preconditioning    0.0012748752403
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   1.5786942687
FSD    , D(norm sigma)=   0.0002591708
WamefSD, D(norm sigma)=   0.0081214943
WmnieSD, D(norm sigma)=   0.0965328828
WmaijDS, D(norm sigma)=   0.0122865479
WabejDS, D(norm sigma)=  -0.0028531439
WnmjeDS, D(norm sigma)=   0.0001033456
WbmfeDS, D(norm sigma)=  -0.0000602359
Fbe_FDD , D(norm sigma)=   2.4383380809
 Fmj_DD, D(norm sigma)=   3.7257702749
WmnijDD, D(norm sigma)=   0.6233940651
WabefDD, D(norm sigma)=   0.2881053951
WmbejDD, D(norm sigma)=  -1.1791912572
WmnefDD XAF, D(norm sigma)=   0.0015158495
WmnefDD XLI, D(norm sigma)=   0.0000282721
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   7.5910450108
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0028056763036
Norm of residual vector 0  after precondition    0.0028056763036
                     1   0.0427661975   3.10e-06    2.81e-03      N
Norm of residual vector af preconditioning    0.0004311191960
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   2.8530405428
FSD    , D(norm sigma)=   0.0006988457
WamefSD, D(norm sigma)=  -0.0056048843
WmnieSD, D(norm sigma)=   0.2083761351
WmaijDS, D(norm sigma)=   0.0152699713
WabejDS, D(norm sigma)=  -0.0015139850
WnmjeDS, D(norm sigma)=   0.0000010042
WbmfeDS, D(norm sigma)=  -0.0000394328
Fbe_FDD , D(norm sigma)=   3.3113002773
 Fmj_DD, D(norm sigma)=   6.1923431353
WmnijDD, D(norm sigma)=   0.9379116540
WabefDD, D(norm sigma)=   0.2785808892
WmbejDD, D(norm sigma)=  -1.2238965543
WmnefDD XAF, D(norm sigma)=   0.0009243429
WmnefDD XLI, D(norm sigma)=   0.0000462765
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  12.5674382178
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595

                5        

    0   0.005391712540536
    1  -0.203541128362296
    2  -0.437371024832120
    3   0.894514220213880
    4   2.813154083242528
    5   5.464573401964714
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0007740517617
Norm of residual vector 0  after precondition    0.0007740517617
                     1   0.0427750969   8.90e-06    7.74e-04      N
Norm of residual vector af preconditioning    0.0001271620916
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   3.3607533017
FSD    , D(norm sigma)=   0.0004292509
WamefSD, D(norm sigma)=  -0.0063450496
WmnieSD, D(norm sigma)=   0.2383053507
WmaijDS, D(norm sigma)=   0.0193614268
WabejDS, D(norm sigma)=  -0.0010693799
WnmjeDS, D(norm sigma)=   0.0000420804
WbmfeDS, D(norm sigma)=  -0.0000420593
Fbe_FDD , D(norm sigma)=   2.1911536465
 Fmj_DD, D(norm sigma)=   7.5868085258
WmnijDD, D(norm sigma)=   1.2103307820
WabefDD, D(norm sigma)=   0.2572207382
WmbejDD, D(norm sigma)=  -1.1513938328
WmnefDD XAF, D(norm sigma)=   0.0006719289
WmnefDD XLI, D(norm sigma)=   0.0000370570
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.7062637673
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595
    6   0.011419217232234 -0.164470895264452 -0.351311443708516  0.692741212923823  1.896745440075701

                5                  6        

    0   0.005391712540536  0.014389580082599
    1  -0.203541128362296 -0.159402163731070
    2  -0.437371024832120 -0.340411531108568
    3   0.894514220213880  0.682623898632509
    4   2.813154083242528  1.892769002665903
    5   5.464573401964714  4.155059406331775
    6   4.159694999248111  6.012615530925919
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0002457402797
Norm of residual vector 0  after precondition    0.0002457402797
                     1   0.0427770435   1.95e-06    2.46e-04      N
Norm of residual vector af preconditioning    0.0000295738986
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   3.6238703109
FSD    , D(norm sigma)=   0.0000553184
WamefSD, D(norm sigma)=  -0.0025529547
WmnieSD, D(norm sigma)=   0.2370356684
WmaijDS, D(norm sigma)=   0.0141481348
WabejDS, D(norm sigma)=  -0.0011228180
WnmjeDS, D(norm sigma)=   0.0000288641
WbmfeDS, D(norm sigma)=   0.0000059004
Fbe_FDD , D(norm sigma)=   1.0001504138
 Fmj_DD, D(norm sigma)=  10.5602021172
WmnijDD, D(norm sigma)=   1.6245660197
WabefDD, D(norm sigma)=   0.2359014290
WmbejDD, D(norm sigma)=  -1.1686194824
WmnefDD XAF, D(norm sigma)=   0.0006646170
WmnefDD XLI, D(norm sigma)=   0.0000670936
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  16.1244006322
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595
    6   0.011419217232234 -0.164470895264452 -0.351311443708516  0.692741212923823  1.896745440075701
    7  -0.011541878871770  0.157950481055808  0.272639911571035 -0.425063720886738 -1.215517562238157

                5                  6                  7        

    0   0.005391712540536  0.014389580082599 -0.013795371898922
    1  -0.203541128362296 -0.159402163731070  0.164126852020984
    2  -0.437371024832120 -0.340411531108568  0.285086711239006
    3   0.894514220213880  0.682623898632509 -0.433540170674011
    4   2.813154083242528  1.892769002665903 -1.217302121670286
    5   5.464573401964714  4.155059406331775 -2.667659771329826
    6   4.159694999248111  6.012615530925919 -4.580755029547969
    7  -2.668234050061528 -4.580246030307778  7.949678709127690
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000445420067
Norm of residual vector 0  after precondition    0.0000445420067
                     1   0.0427772025   1.59e-07    4.45e-05      N
Norm of residual vector af preconditioning    0.0000078842075
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   2.1386345654
FSD    , D(norm sigma)=   0.0004150826
WamefSD, D(norm sigma)=  -0.0118882385
WmnieSD, D(norm sigma)=   0.1230948155
WmaijDS, D(norm sigma)=   0.0155510679
WabejDS, D(norm sigma)=  -0.0009502028
WnmjeDS, D(norm sigma)=   0.0001437425
WbmfeDS, D(norm sigma)=  -0.0000018331
Fbe_FDD , D(norm sigma)=   2.0547256048
 Fmj_DD, D(norm sigma)=   9.0211618832
WmnijDD, D(norm sigma)=   1.2902249170
WabefDD, D(norm sigma)=   0.2163120247
WmbejDD, D(norm sigma)=  -1.0716226170
WmnefDD XAF, D(norm sigma)=   0.0002448539
WmnefDD XLI, D(norm sigma)=   0.0000216384
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  13.7760673045
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595
    6   0.011419217232234 -0.164470895264452 -0.351311443708516  0.692741212923823  1.896745440075701
    7  -0.011541878871770  0.157950481055808  0.272639911571035 -0.425063720886738 -1.215517562238157
    8  -0.008161376217020  0.131957981735013  0.255059700305139 -0.154488918919557  0.123420385309663

                5                  6                  7                  8        

    0   0.005391712540536  0.014389580082599 -0.013795371898922 -0.014797448228921
    1  -0.203541128362296 -0.159402163731070  0.164126852020984  0.137720074508210
    2  -0.437371024832120 -0.340411531108568  0.285086711239006  0.257558669532572
    3   0.894514220213880  0.682623898632509 -0.433540170674011 -0.158558474691445
    4   2.813154083242528  1.892769002665903 -1.217302121670286  0.117828716314682
    5   5.464573401964714  4.155059406331775 -2.667659771329826  0.758702738077526
    6   4.159694999248111  6.012615530925919 -4.580755029547969  1.959948424786673
    7  -2.668234050061528 -4.580246030307778  7.949678709127690 -4.923647822786377
    8   0.759323400360261  1.954623270197851 -4.933199043966123  6.168556468660926
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000110862138
Norm of residual vector 0  after precondition    0.0000110862138
                     1   0.0427771904  -1.21e-08    1.11e-05      N
Norm of residual vector af preconditioning    0.0000019862900
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.0347943805
FSD    , D(norm sigma)=   0.0001556506
WamefSD, D(norm sigma)=  -0.0108251130
WmnieSD, D(norm sigma)=   0.1165242207
WmaijDS, D(norm sigma)=   0.0084181639
WabejDS, D(norm sigma)=  -0.0000513688
WnmjeDS, D(norm sigma)=   0.0000427795
WbmfeDS, D(norm sigma)=  -0.0000616207
Fbe_FDD , D(norm sigma)=   3.6608912581
 Fmj_DD, D(norm sigma)=   8.6100661392
WmnijDD, D(norm sigma)=   1.2947081341
WabefDD, D(norm sigma)=   0.2531107675
WmbejDD, D(norm sigma)=  -1.1667973800
WmnefDD XAF, D(norm sigma)=   0.0005334532
WmnefDD XLI, D(norm sigma)=   0.0000336197
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  13.8015430846
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595
    6   0.011419217232234 -0.164470895264452 -0.351311443708516  0.692741212923823  1.896745440075701
    7  -0.011541878871770  0.157950481055808  0.272639911571035 -0.425063720886738 -1.215517562238157
    8  -0.008161376217020  0.131957981735013  0.255059700305139 -0.154488918919557  0.123420385309663
    9   0.009166531857667 -0.117399099036399 -0.172094782342925  0.177213594884555  0.073080766138771

                5                  6                  7                  8                  9        

    0   0.005391712540536  0.014389580082599 -0.013795371898922 -0.014797448228921  0.001279511587045
    1  -0.203541128362296 -0.159402163731070  0.164126852020984  0.137720074508210 -0.115797890708585
    2  -0.437371024832120 -0.340411531108568  0.285086711239006  0.257558669532572 -0.173517989620460
    3   0.894514220213880  0.682623898632509 -0.433540170674011 -0.158558474691445  0.178111083308409
    4   2.813154083242528  1.892769002665903 -1.217302121670286  0.117828716314682  0.072713451881130
    5   5.464573401964714  4.155059406331775 -2.667659771329826  0.758702738077526 -0.445187396628263
    6   4.159694999248111  6.012615530925919 -4.580755029547969  1.959948424786673 -1.568525640922273
    7  -2.668234050061528 -4.580246030307778  7.949678709127690 -4.923647822786377  3.487862504279776
    8   0.759323400360261  1.954623270197851 -4.933199043966123  6.168556468660926 -4.623172180107996
    9  -0.443828807139853 -1.566490463077370  3.487371839076361 -4.618942380653695  6.133740126879261
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000034593005
Norm of residual vector 0  after precondition    0.0000034593005
                     1   0.0427771607  -2.96e-08    3.46e-06      N
Norm of residual vector af preconditioning    0.0000006226415
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   1.7566067101
FSD    , D(norm sigma)=   0.0016840739
WamefSD, D(norm sigma)=   0.0007664236
WmnieSD, D(norm sigma)=   0.0466063932
WmaijDS, D(norm sigma)=   0.0183574480
WabejDS, D(norm sigma)=   0.0002657027
WnmjeDS, D(norm sigma)=   0.0001510502
WbmfeDS, D(norm sigma)=  -0.0000477803
Fbe_FDD , D(norm sigma)=   2.9146128138
 Fmj_DD, D(norm sigma)=   3.8673135124
WmnijDD, D(norm sigma)=   0.7347993671
WabefDD, D(norm sigma)=   0.2811929103
WmbejDD, D(norm sigma)=  -0.9734378511
WmnefDD XAF, D(norm sigma)=   0.0003816426
WmnefDD XLI, D(norm sigma)=   0.0000210483
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=   8.6492734649
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595
    6   0.011419217232234 -0.164470895264452 -0.351311443708516  0.692741212923823  1.896745440075701
    7  -0.011541878871770  0.157950481055808  0.272639911571035 -0.425063720886738 -1.215517562238157
    8  -0.008161376217020  0.131957981735013  0.255059700305139 -0.154488918919557  0.123420385309663
    9   0.009166531857667 -0.117399099036399 -0.172094782342925  0.177213594884555  0.073080766138771
   10   0.000976114268221 -0.015180540087027 -0.026900170149248  0.039581913320790  0.155511300106288

                5                  6                  7                  8                  9        

    0   0.005391712540536  0.014389580082599 -0.013795371898922 -0.014797448228921  0.001279511587045
    1  -0.203541128362296 -0.159402163731070  0.164126852020984  0.137720074508210 -0.115797890708585
    2  -0.437371024832120 -0.340411531108568  0.285086711239006  0.257558669532572 -0.173517989620460
    3   0.894514220213880  0.682623898632509 -0.433540170674011 -0.158558474691445  0.178111083308409
    4   2.813154083242528  1.892769002665903 -1.217302121670286  0.117828716314682  0.072713451881130
    5   5.464573401964714  4.155059406331775 -2.667659771329826  0.758702738077526 -0.445187396628263
    6   4.159694999248111  6.012615530925919 -4.580755029547969  1.959948424786673 -1.568525640922273
    7  -2.668234050061528 -4.580246030307778  7.949678709127690 -4.923647822786377  3.487862504279776
    8   0.759323400360261  1.954623270197851 -4.933199043966123  6.168556468660926 -4.623172180107996
    9  -0.443828807139853 -1.566490463077370  3.487371839076361 -4.618942380653695  6.133740126879261
   10   0.217524578725402  0.119486982831447  0.379654628327812 -0.878748505131530  2.275088770490678

               10        

    0   0.009271051294144
    1  -0.010631468396903
    2  -0.023340227066681
    3   0.037118480171617
    4   0.154731228752721
    5   0.219462770918824
    6   0.121441394947288
    7   0.374658088150413
    8  -0.881022956722805
    9   2.270351070775883
   10   3.135326913253405
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000010654145
Norm of residual vector 0  after precondition    0.0000010654145
                     1   0.0427771473  -1.35e-08    1.07e-06      N
Norm of residual vector af preconditioning    0.0000001829617
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   1.8901655422
FSD    , D(norm sigma)=   0.0013390021
WamefSD, D(norm sigma)=  -0.0021630961
WmnieSD, D(norm sigma)=   0.0661962706
WmaijDS, D(norm sigma)=   0.0065380171
WabejDS, D(norm sigma)=  -0.0006540347
WnmjeDS, D(norm sigma)=   0.0000042248
WbmfeDS, D(norm sigma)=  -0.0000136434
Fbe_FDD , D(norm sigma)=   2.4746957128
 Fmj_DD, D(norm sigma)=   3.8919171365
WmnijDD, D(norm sigma)=   0.6950310590
WabefDD, D(norm sigma)=   0.2974621231
WmbejDD, D(norm sigma)=  -1.0777553081
WmnefDD XAF, D(norm sigma)=   0.0006807016
WmnefDD XLI, D(norm sigma)=   0.0001579266
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=   8.2436016341
The G Matrix

                0                  1                  2                  3                  4        

    0   0.073168032887821 -0.280404828395863 -0.038422604345596 -0.010237151459696  0.015939943310746
    1  -0.256614838333862  2.476418612002544  0.560371142355981  0.070431143345171 -0.133790906618316
    2  -0.020110299306199  0.582840148266200  1.548318106298225 -0.388458087129165 -0.288977116607390
    3  -0.005652103010586  0.051093647523841 -0.391610718069177  1.506653656091473  0.979633416133967
    4   0.010438577989381 -0.135842847469426 -0.279671850264022  0.971184984558991  2.991080025370845
    5   0.013707007270138 -0.201161050336712 -0.438830974309855  0.896612607744419  2.813743891398595
    6   0.011419217232234 -0.164470895264452 -0.351311443708516  0.692741212923823  1.896745440075701
    7  -0.011541878871770  0.157950481055808  0.272639911571035 -0.425063720886738 -1.215517562238157
    8  -0.008161376217020  0.131957981735013  0.255059700305139 -0.154488918919557  0.123420385309663
    9   0.009166531857667 -0.117399099036399 -0.172094782342925  0.177213594884555  0.073080766138771
   10   0.000976114268221 -0.015180540087027 -0.026900170149248  0.039581913320790  0.155511300106288
   11   0.002518629179797 -0.031583872391998 -0.047591086933012  0.100176316227558  0.282971541097324

                5                  6                  7                  8                  9        

    0   0.005391712540536  0.014389580082599 -0.013795371898922 -0.014797448228921  0.001279511587045
    1  -0.203541128362296 -0.159402163731070  0.164126852020984  0.137720074508210 -0.115797890708585
    2  -0.437371024832120 -0.340411531108568  0.285086711239006  0.257558669532572 -0.173517989620460
    3   0.894514220213880  0.682623898632509 -0.433540170674011 -0.158558474691445  0.178111083308409
    4   2.813154083242528  1.892769002665903 -1.217302121670286  0.117828716314682  0.072713451881130
    5   5.464573401964714  4.155059406331775 -2.667659771329826  0.758702738077526 -0.445187396628263
    6   4.159694999248111  6.012615530925919 -4.580755029547969  1.959948424786673 -1.568525640922273
    7  -2.668234050061528 -4.580246030307778  7.949678709127690 -4.923647822786377  3.487862504279776
    8   0.759323400360261  1.954623270197851 -4.933199043966123  6.168556468660926 -4.623172180107996
    9  -0.443828807139853 -1.566490463077370  3.487371839076361 -4.618942380653695  6.133740126879261
   10   0.217524578725402  0.119486982831447  0.379654628327812 -0.878748505131530  2.275088770490678
   11   0.284740661393270  0.045756781466068  0.302785383670222 -0.291389182939757 -0.241322290540904

               10                 11        

    0   0.009271051294144  0.011424843243914
    1  -0.010631468396903 -0.028967820620925
    2  -0.023340227066681 -0.046521036546784
    3   0.037118480171617  0.099031037497919
    4   0.154731228752721  0.282949096631285
    5   0.219462770918824  0.285217015896703
    6   0.121441394947288  0.051626098757462
    7   0.374658088150413  0.299888176146061
    8  -0.881022956722805 -0.287841528217921
    9   2.270351070775883 -0.241391461485300
   10   3.135326913253405 -1.607622034907537
   11  -1.602053419298723  3.213117857064471
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003290944
Norm of residual vector 0  after precondition    0.0000003290944
                     1   0.0427771424  -4.90e-09    3.29e-07      Y
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9930482   0.0193382  -0.0019904  -0.0458442  -0.0296665  -0.0401705  -0.0118941  -0.0423192   0.0908775  -0.0020908
    2  -0.1126070  -0.0474136   0.1148296   0.1999363   0.1770909   0.2734627   0.0956441   0.3831922  -0.8164886   0.0189684
    3   0.0326405   0.1862505  -0.2310461  -0.3702862  -0.6044528  -0.4862078  -0.1368512   0.1667144  -0.3752549   0.0375738
    4   0.0101346   0.2298817  -0.5027888  -0.5038232   0.0858201   0.4916320   0.3912617  -0.1244512  -0.0378791  -0.0814851
    5  -0.0024995  -0.3073173   0.4877453  -0.1362821  -0.3034526  -0.0598625   0.4672198  -0.3373740  -0.1636901  -0.1863390
    6   0.0007318   0.3005125  -0.3219066   0.4450183   0.1183095  -0.2620810  -0.1097745  -0.2567745  -0.1888100  -0.2045092
    7  -0.0002027  -0.3446030   0.0588060  -0.4015367   0.1102820   0.1228400  -0.5423978   0.2404311   0.0185273  -0.0056563
    8  -0.0000419  -0.2625418  -0.0875354  -0.2320217   0.3276876  -0.1612610  -0.2777467  -0.4193775  -0.2574133  -0.2694175
    9  -0.0000125  -0.4176172  -0.2954464  -0.0597737   0.3356686  -0.3720646   0.2871863  -0.1220192  -0.0789557   0.1798281
   10  -0.0000033  -0.4113451  -0.3322087   0.1471520  -0.0541527  -0.1514480   0.2684360   0.4020275   0.1470558   0.2188148
   11   0.0000011   0.3964614   0.3267757  -0.2805415   0.3969200  -0.2672039   0.1010208  -0.0289771  -0.0528240   0.5896899
   12   0.0000003   0.1913673   0.1534859  -0.1770990   0.3102533  -0.3152351   0.2290728   0.4661519   0.1521126  -0.6437919

          11          12

    1  -0.0038970   0.0006942
    2   0.0494024  -0.0089021
    3   0.0883087  -0.0188903
    4  -0.1501840   0.0473680
    5  -0.3471805   0.1518055
    6  -0.5175274   0.3127634
    7  -0.3743051   0.4335462
    8  -0.0197566  -0.5809614
    9   0.3882657   0.4428218
   10  -0.4722126  -0.3845821
   11  -0.2535105  -0.0834055
   12   0.0180132   0.0049333
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9930482  -0.0135189  -0.0045116  -0.0508095   0.0282941  -0.0392372   0.0134615   0.0976308   0.0005119   0.0039214
    2  -0.1126070   0.0758597   0.1074914   0.2305230  -0.1919422   0.2860500  -0.1101027  -0.8804718   0.0064996  -0.0495279
    3   0.0326405  -0.2569178  -0.1532850  -0.5192180   0.6179750  -0.3134007  -0.0829292  -0.4076492   0.0403497  -0.0885254
    4   0.0101346  -0.3435715  -0.4776575  -0.4382057  -0.3546688   0.4829145   0.2681322  -0.0025331  -0.1213465   0.1506150
    5  -0.0024995   0.4301278   0.3860152  -0.2477609   0.2315393   0.1500214   0.5335283  -0.0727543  -0.2804459   0.3482230
    6   0.0007318  -0.4134069  -0.1523071   0.4647677   0.0836180  -0.3097852   0.1161852  -0.1029480  -0.3058830   0.5186366
    7  -0.0002027   0.3798582  -0.1226529  -0.3258247  -0.2419717  -0.1685795  -0.5566485  -0.0241238   0.0288997   0.3744119
    8  -0.0000419   0.2620075  -0.2422015  -0.0804955  -0.2980875  -0.4610721   0.1045787  -0.1192935  -0.4420894   0.0211606
    9  -0.0000125   0.3575196  -0.4929051   0.1532033  -0.0086482  -0.2027538   0.4232602  -0.0798844   0.1901769  -0.3895441
   10  -0.0000032   0.2840986  -0.4213844   0.2107441   0.3366298   0.2274158  -0.0244471   0.0123575   0.4044881   0.4714495
   11   0.0000009  -0.1806289   0.2652198  -0.1573083  -0.3650634  -0.3645581   0.3320113  -0.1086960   0.6444641   0.2492499

          11

    1  -0.0006914
    2   0.0088934
    3   0.0188761
    4  -0.0473379
    5  -0.1517259
    6  -0.3126911
    7  -0.4335577
    8   0.5810904
    9  -0.4429243
   10   0.3844891
   11   0.0829137
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9930482  -0.9930482   0.0193382  -0.0019904  -0.0458442  -0.0296665  -0.0401705  -0.0118941  -0.0423192   0.0908775
    2  -0.1126070  -0.1126070  -0.0474136   0.1148296   0.1999363   0.1770909   0.2734627   0.0956441   0.3831922  -0.8164886
    3   0.0326405   0.0326405   0.1862505  -0.2310461  -0.3702862  -0.6044528  -0.4862078  -0.1368512   0.1667144  -0.3752549
    4   0.0101346   0.0101346   0.2298817  -0.5027888  -0.5038232   0.0858201   0.4916320   0.3912617  -0.1244512  -0.0378791
    5  -0.0024995  -0.0024995  -0.3073173   0.4877453  -0.1362821  -0.3034526  -0.0598625   0.4672198  -0.3373740  -0.1636901
    6   0.0007318   0.0007318   0.3005125  -0.3219066   0.4450183   0.1183095  -0.2620810  -0.1097745  -0.2567745  -0.1888100
    7  -0.0002027  -0.0002027  -0.3446030   0.0588060  -0.4015367   0.1102820   0.1228400  -0.5423978   0.2404311   0.0185273
    8  -0.0000419  -0.0000419  -0.2625418  -0.0875354  -0.2320217   0.3276876  -0.1612610  -0.2777467  -0.4193775  -0.2574133
    9  -0.0000125  -0.0000125  -0.4176172  -0.2954464  -0.0597737   0.3356686  -0.3720646   0.2871863  -0.1220192  -0.0789557
   10  -0.0000033  -0.0000032  -0.4113451  -0.3322087   0.1471520  -0.0541527  -0.1514480   0.2684360   0.4020275   0.1470558
   11   0.0000011   0.0000009   0.3964614   0.3267757  -0.2805415   0.3969200  -0.2672039   0.1010208  -0.0289771  -0.0528240
   12   0.0000003   0.0000000   0.1913673   0.1534859  -0.1770990   0.3102533  -0.3152351   0.2290728   0.4661519   0.1521126

          11          12          13          14          15          16          17          18          19          20

    1  -0.0020908  -0.0038970   0.0006942  -0.0135189  -0.0045116  -0.0508095   0.0282941  -0.0392372   0.0134615   0.0976308
    2   0.0189684   0.0494024  -0.0089021   0.0758597   0.1074914   0.2305230  -0.1919422   0.2860500  -0.1101027  -0.8804718
    3   0.0375738   0.0883087  -0.0188903  -0.2569178  -0.1532850  -0.5192180   0.6179750  -0.3134007  -0.0829292  -0.4076492
    4  -0.0814851  -0.1501840   0.0473680  -0.3435715  -0.4776575  -0.4382057  -0.3546688   0.4829145   0.2681322  -0.0025331
    5  -0.1863390  -0.3471805   0.1518055   0.4301278   0.3860152  -0.2477609   0.2315393   0.1500214   0.5335283  -0.0727543
    6  -0.2045092  -0.5175274   0.3127634  -0.4134069  -0.1523071   0.4647677   0.0836180  -0.3097852   0.1161852  -0.1029480
    7  -0.0056563  -0.3743051   0.4335462   0.3798582  -0.1226529  -0.3258247  -0.2419717  -0.1685795  -0.5566485  -0.0241238
    8  -0.2694175  -0.0197566  -0.5809614   0.2620075  -0.2422015  -0.0804955  -0.2980875  -0.4610721   0.1045787  -0.1192935
    9   0.1798281   0.3882657   0.4428218   0.3575196  -0.4929051   0.1532033  -0.0086482  -0.2027538   0.4232602  -0.0798844
   10   0.2188148  -0.4722126  -0.3845821   0.2840986  -0.4213844   0.2107441   0.3366298   0.2274158  -0.0244471   0.0123575
   11   0.5896899  -0.2535105  -0.0834055  -0.1806289   0.2652198  -0.1573083  -0.3650634  -0.3645581   0.3320113  -0.1086960
   12  -0.6437919   0.0180132   0.0049333   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0005119   0.0039214  -0.0006914
    2   0.0064996  -0.0495279   0.0088934
    3   0.0403497  -0.0885254   0.0188761
    4  -0.1213465   0.1506150  -0.0473379
    5  -0.2804459   0.3482230  -0.1517259
    6  -0.3058830   0.5186366  -0.3126911
    7   0.0288997   0.3744119  -0.4335577
    8  -0.4420894   0.0211606   0.5810904
    9   0.1901769  -0.3895441  -0.4429243
   10   0.4044881   0.4714495   0.3844891
   11   0.6444641   0.2492499   0.0829137
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.042777142379907  0.013624911517837
    1  -0.000000000006050  1.334414708008755
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003290805
Norm of residual vector 0  after precondition    0.0000003290805
                     1   0.0427771424   6.57e-14    3.29e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2

    1  -1.0000000  -0.0105480
    2  -0.0000000  -0.9999444
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9930482   0.0193382  -0.0019904  -0.0458442  -0.0296665  -0.0401705  -0.0118941  -0.0423192   0.0908775  -0.0020908
    2  -0.1126070  -0.0474136   0.1148296   0.1999363   0.1770909   0.2734627   0.0956441   0.3831922  -0.8164886   0.0189684
    3   0.0326405   0.1862505  -0.2310461  -0.3702862  -0.6044528  -0.4862078  -0.1368512   0.1667144  -0.3752549   0.0375738
    4   0.0101346   0.2298817  -0.5027888  -0.5038232   0.0858201   0.4916320   0.3912617  -0.1244512  -0.0378791  -0.0814851
    5  -0.0024995  -0.3073173   0.4877453  -0.1362821  -0.3034526  -0.0598625   0.4672198  -0.3373740  -0.1636901  -0.1863390
    6   0.0007318   0.3005125  -0.3219066   0.4450183   0.1183095  -0.2620810  -0.1097745  -0.2567745  -0.1888100  -0.2045092
    7  -0.0002027  -0.3446030   0.0588060  -0.4015367   0.1102820   0.1228400  -0.5423978   0.2404311   0.0185273  -0.0056563
    8  -0.0000419  -0.2625418  -0.0875354  -0.2320217   0.3276876  -0.1612610  -0.2777467  -0.4193775  -0.2574133  -0.2694175
    9  -0.0000125  -0.4176172  -0.2954464  -0.0597737   0.3356686  -0.3720646   0.2871863  -0.1220192  -0.0789557   0.1798281
   10  -0.0000033  -0.4113451  -0.3322087   0.1471520  -0.0541527  -0.1514480   0.2684360   0.4020275   0.1470558   0.2188148
   11   0.0000011   0.3964614   0.3267757  -0.2805415   0.3969200  -0.2672039   0.1010208  -0.0289771  -0.0528240   0.5896899
   12   0.0000003   0.1913673   0.1534859  -0.1770990   0.3102533  -0.3152351   0.2290728   0.4661519   0.1521126  -0.6437919

          11          12

    1  -0.0038970   0.0006942
    2   0.0494024  -0.0089021
    3   0.0883087  -0.0188903
    4  -0.1501840   0.0473680
    5  -0.3471805   0.1518055
    6  -0.5175274   0.3127634
    7  -0.3743051   0.4335462
    8  -0.0197566  -0.5809614
    9   0.3882657   0.4428218
   10  -0.4722126  -0.3845821
   11  -0.2535105  -0.0834055
   12   0.0180132   0.0049333
alpha_tot

           1           2

    1  -1.0000000  -0.0105480
    2  -0.0000000  -0.9999444

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6783530476
<R|R> =   1.0000000000000000
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      1.164     9388.5   0.0427771424   -75.6783530476

Largest components of excited wave function #1:
	RIA alpha
	          2   5         0.0199479926
	          3   1        -0.0099709041
	          1   5         0.0064015756
	          3   0         0.0039098661
	          3   3         0.0032351550
	Ria beta
	          2   6        -0.9902422208
	          2   5         0.0657372237
	          1   6        -0.0305176278
	          1   5         0.0025568558
	          0   5         0.0004659102
	RIJAB alpha
	  3   4   0   7         0.0006779276
	  3   4   7   0        -0.0006779276
	  4   3   0   7        -0.0006779276
	  4   3   7   0         0.0006779276
	  1   4   5   7         0.0005903979
	Rijab beta
	  4   2   7   5         0.0205486359
	  4   2   8   5        -0.0152533406
	  4   2   9   5        -0.0117525921
	  2   1   5   0         0.0111183344
	  2   1   5   3         0.0110597516
	RIjAb alpha,beta
	  3   2   5   5         0.0480857936
	  2   2   1   5        -0.0351250624
	  3   2   5   6         0.0344338388
	  4   2   7   5         0.0272815587
	  2   2   1   6         0.0225910822

	Total # of sigma evaluations: 12
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:06 2008

user time   =       0.19 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.559770883966323
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.606980512880938
	Reference energy    (CC_INFO) =  -75.606980512881009
	CCSD energy         (CC_INFO) =   -0.114149677099872
	Total CCSD energy   (CC_INFO) =  -75.721130189980883

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0427771424   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.998107798463900    2.159e-02
	   2         0.998387330924467    1.021e-02
	   3         0.999060523307134    4.470e-03
	   4         0.999192512852851    1.186e-03
	   5         0.999202089322143    2.270e-04
	   6         0.999207007069620    5.711e-05
	   7         0.999208243633878    1.571e-05
	   8         0.999208311371313    4.546e-06
	   9         0.999208285539097    1.243e-06
	  10         0.999208270934410    3.404e-07
	  11         0.999208263325681    1.020e-07
	  12         0.999208264311348    3.658e-08

	Initial  <L|R>  =        0.9981571565
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860609058
	L2 * R2 =        0.0139390942
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001053048423139

	Largest LIA Amplitudes:
	          2   0         0.0204973043
	          3   6        -0.0103878043
	          1   0         0.0061495176
	          3   5         0.0043384493
	          3   0         0.0035446563
	          3   0        -0.0011208885
	          0   0         0.0003784335
	          3   0        -0.0000142898

	Largest Lia Amplitudes:
	          2   1        -0.9897393281
	          2   0         0.0672085880
	          1   1        -0.0318970990
	          1   0         0.0021877760
	          0   0         0.0004701028
	          0   1         0.0004081190

	Largest LIJAB Amplitudes:
	  4   3   7   0         0.0008160577
	  3   2   1   0         0.0008028518
	  4   1   7   5         0.0005734558
	  4   3   9   0        -0.0005711989
	  4   2   7   5         0.0005066932
	  4   1   9   5        -0.0004498453
	  3   2   2   1         0.0004190497
	  4   2   9   5        -0.0003596865
	  4   3   7   2        -0.0003188534
	  2   1   5   1         0.0002787858

	Largest Lijab Amplitudes:
	  4   2   7   5         0.0265682587
	  4   2   8   5        -0.0189185026
	  2   1   6   0         0.0156545708
	  4   2   9   5        -0.0150475912
	  2   1   5   0         0.0145710407
	  2   1   5   3         0.0134509994
	  4   2   7   6         0.0116098178
	  4   1   7   6        -0.0103190385
	  4   2   8   6        -0.0093474185
	  4   1   9   6         0.0088932805

	Largest LIjAb Amplitudes:
	  3   2   5   5         0.0518471183
	  2   2   1   5        -0.0398320253
	  4   2   7   5         0.0328004614
	  3   2   5   6         0.0318144253
	  2   2   1   6         0.0290779496
	  4   2   8   5        -0.0247161777
	  1   2   0   5         0.0244728303
	  1   2   3   5         0.0244504090
	  4   1   7   6        -0.0202228638
	  4   2   9   5        -0.0200393640

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.559770883966323
	SCF energy          (chkpt)   =  -75.606980512880938
	Reference energy    (file100) =  -75.606980512881009
	CCSD energy         (CC_INFO) =   -0.114149677099872
	Total CCSD energy   (CC_INFO) =  -75.721130189980883

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0427771424   0.00000000

energy:    0.0427771424
XIA amplitudes: norm=   0.060270752826148 dot=   0.003632563646231
X1 amplitudes:  norm=   0.071616354923318 dot=   0.005128902292503
Norm of Xi:    1.399726446518536
******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.559770883966323
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.606980512880938
	Reference energy    (CC_INFO) =  -75.606980512881009
	CCSD energy         (CC_INFO) =   -0.114149677099872
	Total CCSD energy   (CC_INFO) =  -75.721130189980883
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.115233343806829    0.000e+00
	   1         0.150458312131020    5.564e-02
	   2         0.160526088965680    1.498e-02
	   3         0.162784238110572    3.763e-03
	   4         0.162984489112614    9.745e-04
	   5         0.162993228693763    3.576e-04
	   6         0.162990709492561    1.451e-04
	   7         0.162989901676951    4.925e-05
	   8         0.162990856591867    1.855e-05
	   9         0.162991500851239    6.164e-06
	  10         0.162991423696078    1.732e-06
	  11         0.162991343705433    5.612e-07
	  12         0.162991352805534    1.739e-07
	  13         0.162991356194613    5.085e-08

	Largest LIA Amplitudes:
	          3   5        -0.0365948461
	          2   1        -0.0317381610
	          1   1        -0.0086390658
	          4   7         0.0085261939
	          2   3         0.0063774035
	          4   9        -0.0052784480
	          4   8        -0.0051718507
	          1   3         0.0051372847
	          1   0        -0.0030692774
	          2   0        -0.0025620208

	Largest Lia Amplitudes:
	          1   0        -0.0187675938
	          4   7        -0.0164236337
	          1   2         0.0058942153
	          4   9         0.0056162384
	          2   1        -0.0055930724
	          1   3        -0.0047287770
	          1   1         0.0043878028
	          4   8         0.0028014696
	          2   3         0.0016996626
	          2   0        -0.0010319997

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0256998298
	  4   3   7   5        -0.0198537030
	  4   2   7   1         0.0182437204
	  4   3   8   5         0.0155811712
	  4   2   8   1        -0.0141775603
	  4   3   9   5         0.0122697447
	  3   1   5   3        -0.0120236278
	  4   2   9   1        -0.0115072077
	  3   1   5   0        -0.0110927530
	  2   1   3   1        -0.0110144394

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0086115397
	  4   1   8   0         0.0073389719
	  4   1   7   3        -0.0072504320
	  4   1   8   3         0.0064063268
	  4   2   7   1        -0.0061740348
	  4   1   9   3         0.0049049580
	  2   1   1   0        -0.0036069625
	  4   2   8   1         0.0036018048
	  4   1   7   2         0.0035390928
	  4   2   9   1         0.0032941027

	Largest LIjAb Amplitudes:
	  4   4   7   7        -0.0404402551
	  4   4   9   7         0.0267165008
	  4   4   0   0        -0.0267093684
	  4   4   7   9         0.0265951378
	  4   4   9   9        -0.0259776588
	  3   4   5   7        -0.0255107915
	  2   4   1   7         0.0254182206
	  4   4   2   2        -0.0215134530
	  3   1   5   3        -0.0211164333
	  4   1   7   0        -0.0210999266

	Iterations converged.

Norm of Zeta:    0.162991356194613
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008

user time   =       0.10 seconds =       0.00 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.559770883966323
	SCF energy          (chkpt)   =  -75.606980512880938
	Reference energy    (file100) =  -75.606980512881009
	CCSD energy         (CC_INFO) =   -0.114149677099872
	Total CCSD energy   (CC_INFO) =  -75.721130189980883

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0427771424   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.825076071528531
	IJKL energy                =    0.028960920665366
	IJKA energy                =   -0.006327186848656
	IJAB energy                =   -0.157429967249215
	IBJA energy                =   -0.731347938150470
	CIAB energy                =   -0.054897903216550
	ABCD energy                =    0.024593466230272
	Total two-electron energy  =   -0.896448608569252
	Total EOM CCSD correlation energy        =   -0.071372537040720
	CCSD correlation + EOM excitation energy =   -0.071372534719901
	Total EOM CCSD energy                    =  -75.678353049921725

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.598551770817593
	Kinetic energy (corr)  =   -0.072722807221538
	Kinetic energy (total) =   75.525828963596055
	-V/T (ref)             =    2.000111493432956
	-V/T (corr)            =   -0.569654438010536
	-V/T (total)           =    2.002585886564435

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.230317299001349
	IJKL energy                =   -6.525692699906302
	IJKA energy                =   -0.085292886859656
	IJAB energy                =   -0.157429967249215
	IBJA energy                =    6.497030154958494
	CIAB energy                =   -0.054897903216550
	ABCD energy                =    0.024593466230272
	Total two-electron energy  =   -0.301689836042957
	Total EOM CCSD correlation energy        =   -0.071372537041608
	CCSD correlation + EOM excitation energy =   -0.071372534719901
	Total EOM CCSD energy                    =  -75.678353049922620

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.230317299001349
	IJKL energy                =   -6.525692699906301
	IJKA energy                =   -0.085292886859656
	IJAB energy                =   -0.348137676538257
	IBJA energy                =    6.687737864247535
	CIAB energy                =   -0.054897903216550
	ABCD energy                =    0.024593466230272
	Total two-electron energy  =   -0.301689836042957
	Total EOM CCSD correlation energy        =   -0.071372537041608
	CCSD correlation + EOM excitation energy =   -0.071372534719901
	Total EOM CCSD energy                    =  -75.678353049922620
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13226888
     2      2          0        0.86238780
     2      3          0        0.94789694
     2      4          0        0.85843073
     2      5          1        1.47312384
     2      6          1        1.10721271
     2      7          1        0.74470169
     2      8          1        0.52554022
     2      9          1        0.31669621
     2     10          1        0.20493150
     3     11          0        0.37703413
     3     12          0        0.03637061
     1     13          0        0.37703413
     1     14          0        0.03637061


 -Atomic bond populations :

           1           2           3

    1   0.1828161   0.2212625  -0.0083970
    2   0.2212625   6.5576154   0.2212625
    3  -0.0083970   0.2212625   0.1828161


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.413405        +0.586595
       2            8.173191        -0.173191
       3            0.413405        +0.586595


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -1.69137475e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   1.95487 D  =   6.52072665e-30 C*m  =   0.76910255 a.u.
    |mu|   =   1.95487 D  =   6.52072665e-30 C*m  =   0.76910255 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.7246300235          0.7787156476
    2      8            0.0000000000          0.0000000000         -0.0981323303
    3      1            0.0000000000          1.7246300235          0.7787156476


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.47588631     0.00000000   -0.08666170    0.00638685
       2      -21.79957933     0.00000000    0.00000000   -0.05447431
       3       -0.47588631     0.00000000    0.08666170    0.00638685


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.04005222           -1.52581288           -1.18189705
       2          -1233.13965920        -1236.95156468        -1238.91750026
       3             -1.04005222           -1.52581288           -1.18189705

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -1.16536674
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            1.16536674


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.20920183           -0.27655883            0.06735700
       2              3.19658218           -0.61532330           -2.58125888
       3              0.20920183           -0.27655883            0.06735700

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -1.16536674
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            1.16536674


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.29823744
       2            295.15353621
       3              0.29823744


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249886588461081
    One-electron Darwin term     :   0.197559659475077
    Total one-electron MVD terms :   -0.052326928986004

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:07 2008


	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.5597708840
	Total SCF Energy            =       -75.6069805129

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.003946415269     0.031439684038
       2        0.000000000000     0.000000000000    -0.062879368076
       3        0.000000000000    -0.003946415269     0.031439684038

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.7246300235   0.7787156476
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0981323303
  1.0     1.00782503   0.0000000000   1.7246300235   0.7787156476
                       0.0000000000   0.0039464153   0.0314396840
                       0.0000000000   0.0000000000  -0.0628793681
                       0.0000000000  -0.0039464153   0.0314396840

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.02381933)
    (2 2 3) (1.02381933)
Bends
    (3 1 2 3) (126.10000000)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6783530476

Taking geometry step number 2

BuB^t Determinant: 2.308973e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 1 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.02381933   -0.08840990   -0.02240057    1.00141875
 2    1.02381933   -0.08840990   -0.02240057    1.00141875
 3    2.20086019    0.25147974    0.33749586    2.53835605
   MAX force:    0.2514797420   RMS force:    0.1621467264

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.074274180083  0.012318538099
    3  0.007027979702  0.000035746388
    4  0.000013133547  0.000000000399
    5  0.000000000227  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8069781099   0.4992543660
  8.0   0.0000000000   0.0000000000  -0.0629151276
  1.0   0.0000000000   1.8069781099   0.4992543660

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:08 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:08 2008


             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.7315457056130

  using old vector from file30 as initial guess
  energy from old vector:   -75.60698051

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 5.943439e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5960212320    8.432757e+01    0.000000e+00    0.000000e+00
    2       -75.5988769861    2.855754e-03    1.882923e-03    3.722487e-02
    3       -75.6001077244    1.230738e-03    1.380383e-03    1.872026e-02
    4       -75.6005126283    4.049040e-04    7.892446e-04    1.056767e-02
    5       -75.6006619907    1.493623e-04    5.323306e-04    7.136665e-03
    6       -75.6007202426    5.825195e-05    3.716206e-04    4.627183e-03
    7       -75.6007423469    2.210433e-05    2.454875e-04    2.873326e-03
    8       -75.6007500523    7.705335e-06    1.545068e-04    1.697112e-03
    9       -75.6007526534    2.601109e-06    9.368181e-05    9.792762e-04
   10       -75.6007534853    8.319280e-07    5.496324e-05    5.484579e-04
   11       -75.6007537383    2.529932e-07    3.120039e-05    3.002112e-04
   12       -75.6007538133    7.500032e-08    1.733943e-05    1.626501e-04
   13       -75.6007538351    2.178459e-08    9.471820e-06    8.759150e-05
   14       -75.6007538413    6.258773e-09    5.105444e-06    4.715160e-05
   15       -75.6007538432    1.809042e-09    2.733985e-06    2.554672e-05
   16       -75.6007538437    5.356497e-10    1.467913e-06    1.399858e-05
   17       -75.6007538439    1.635811e-10    7.947477e-07    7.755185e-06
   18       -75.6007538439    5.124434e-11    4.348974e-07    4.327873e-06
   19       -75.6007538439    1.621459e-11    2.402250e-07    2.420446e-06
   20       -75.6007538439    5.030643e-12    1.332669e-07    1.349849e-06
   21       -75.6007538439    1.577405e-12    7.387372e-08    7.488297e-07
   22       -75.6007538439    4.973799e-13    4.088854e-08    4.136141e-07
   23       -75.6007538439    9.947598e-14    2.266880e-08    2.279887e-07
   24       -75.6007538439    2.842171e-14    1.262149e-08    1.255157e-07
   25       -75.6007538439    1.421085e-14    7.039990e-09    6.889078e-08
   26       -75.6007538439    1.421085e-14    3.906658e-09    3.760116e-08
   27       -75.6007538439   -2.842171e-14    2.144418e-09    2.040630e-08
   28       -75.6007538439    4.263256e-14    1.164121e-09    1.105249e-08
   29       -75.6007538439   -1.421085e-14    6.283930e-10    6.012363e-09
   30       -75.6007538439    5.684342e-14    3.402939e-10    3.304298e-09
   31       -75.6007538439   -5.684342e-14    1.864192e-10    1.837956e-09
   32       -75.6007538439    0.000000e+00    1.035415e-10    1.030227e-09
   33       -75.6007538439    7.105427e-14    5.784265e-11    5.770884e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.062699     2A1     -1.774234     1B2     -1.212769  
   3A1     -0.986680  

  Singly occupied orbitals
   1B1     -0.671918  

  Unoccupied orbitals
   4A1     -0.144171     2B2     -0.022912     2B1      0.472747  
   5A1      0.474431     6A1      0.610219     3B2      0.732240  
   4B2      0.907724     7A1      1.151178     8A1     42.797488  


      * SCF total energy   =     -75.600753843928
        kinetic energy     =      75.650788599078
        nuc. attr. energy  =    -193.150626846343
        elec. rep. energy  =      41.899084403336
        potential energy   =    -151.251542443006
        virial theorem     =       2.000661828786
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:08 2008

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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:08 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.73154570561303
	SCF energy          (chkpt) =    -75.60075384392805

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:08 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.73154570561303
	SCF energy          (chkpt) =    -75.60075384392805

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.49983824726449
	Two-electron (AA) energy     =     15.53363046006322
	Two-electron (BB) energy     =      9.45332130617256
	Two-electron (AB) energy     =     20.67406281460550
	Two-electron energy          =     33.16753869772339
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.60075384392806
******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.731545705613026
	SCF energy          (chkpt)   =  -75.600753843928047
	Reference energy    (file100) =  -75.600753843928061

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.109822459186733    0.000e+00    0.008277    0.018598    0.018598
     1        -0.110322320156859    4.081e-02    0.009886    0.024126    0.024126
     2        -0.110571029633385    9.713e-03    0.008691    0.020897    0.020897
     3        -0.110511249817936    3.296e-03    0.008210    0.019323    0.019323
     4        -0.110484098736597    1.232e-03    0.007999    0.018439    0.018439
     5        -0.110468995730746    3.730e-04    0.007942    0.018127    0.018127
     6        -0.110468692375486    9.901e-05    0.007937    0.018095    0.018095
     7        -0.110467661935288    4.705e-05    0.007936    0.018087    0.018087
     8        -0.110467347112215    1.904e-05    0.007937    0.018092    0.018092
     9        -0.110467241648771    5.235e-06    0.007937    0.018093    0.018093
    10        -0.110467232269796    1.289e-06    0.007937    0.018093    0.018093
    11        -0.110467229512558    4.429e-07    0.007937    0.018093    0.018093
    12        -0.110467230498045    8.335e-08    0.007937    0.018093    0.018093

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0101211619
	          1   0         0.0094917938
	          4   8        -0.0090894734
	          2   0         0.0083417568
	          1   2        -0.0074541246
	          1   3         0.0064530940
	          4   7         0.0032710623
	          2   2        -0.0028001933
	          4   9        -0.0022849774
	          2   1         0.0015373182

	Largest Tia Amplitudes:
	          1   0        -0.0292136991
	          4   7        -0.0223781967
	          2   1         0.0212383922
	          2   0         0.0138476289
	          1   2         0.0131066421
	          4   9         0.0109387325
	          2   2        -0.0075440092
	          1   3        -0.0050676158
	          1   1         0.0047721127
	          2   3        -0.0034744028

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0252464237
	  4   2   7   1         0.0192738146
	  4   3   7   5        -0.0191619788
	  4   3   8   5         0.0186907089
	  4   2   8   1        -0.0175593114
	  3   1   5   3        -0.0120905262
	  2   1   3   1        -0.0116885090
	  3   1   5   0        -0.0109338916
	  2   1   1   0         0.0095029141
	  4   1   7   0        -0.0090885621

	Largest Tijab Amplitudes:
	  4   2   7   1         0.0198323801
	  4   2   8   1        -0.0170207646
	  2   1   3   1        -0.0109577989
	  2   1   1   0         0.0099901387
	  4   1   7   0        -0.0094481968
	  4   1   8   3         0.0080768108
	  4   2   9   1        -0.0074672445
	  4   1   7   3        -0.0074128953
	  4   1   8   0         0.0073275641
	  4   2   8   0        -0.0056081863

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0464155747
	  3   1   0   6        -0.0370721917
	  4   4   7   7        -0.0336839473
	  3   2   5   1         0.0335890055
	  4   4   0   0        -0.0307015464
	  4   4   8   8        -0.0252510788
	  4   4   8   7         0.0249520418
	  3   4   5   7        -0.0249397431
	  4   2   7   1         0.0249384006
	  2   4   1   7         0.0248575199

	SCF energy       (chkpt)   =  -75.600753843928047
	Reference energy (file100) =  -75.600753843928061
	CCSD correlation energy    =   -0.110467230498045
      * CCSD total energy          =  -75.711221074426106

******************************************************************************
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system time =       0.13 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.731545705613026
	SCF energy          (chkpt)   =  -75.600753843928047
	Reference energy    (file100) =  -75.600753843928061
	CCSD energy         (file100) =   -0.110467230498045

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3668.2795109576
Fmi   dot Fmi   total  903.5317221077
Fme   dot Fme   total    0.0035397297
WMBIJ dot WMBIJ total    1.4936180033
Wmbij dot Wmbij total    1.0117667828
WMbIj dot WMbIj total    3.0790838295
WmBiJ dot WmBiJ total    3.1147414106
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.8120519733
SigmaSS, D(norm sigma)=  -0.8419032357
SigmaSS, D(norm sigma)=  -0.1028150940
SigmaSS, D(norm sigma)=  -0.7918064295
SigmaSS, D(norm sigma)=   0.5427867146
SigmaSS, D(norm sigma)=   0.4740233513
SigmaSS, D(norm sigma)=  -1.0220027256
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.0222408343
SigmaSS, D(norm sigma)=  -1.0436370899
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   4.7931855977
SigmaSS, D(norm sigma)=  -4.7931855977
SigmaSS, D(norm sigma)=   4.7931855977
SigmaSS, D(norm sigma)=   7.7507354004
SigmaSS, D(norm sigma)= -12.5439209980
SigmaSS, D(norm sigma)=   4.7931855977
SigmaSS, D(norm sigma)=   7.7507354004
SigmaSS, D(norm sigma)=   2.7535682632
SigmaSS, D(norm sigma)= -15.2974892612
SigmaSS, D(norm sigma)=   4.7931855977
SigmaSS, D(norm sigma)=   7.7507354004
SigmaSS, D(norm sigma)=   2.7535682632
SigmaSS, D(norm sigma)= -10.6187268928
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000259667479660  0.000000000000000
    1  (  1)  0.004013179597532  0.000000000000000
    2  (  2)  0.013540328026040  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.002491894503240 -0.013360871426806  0.000540161407192  0.002913281526288 -0.000007722527783

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000372627580344  0.000249433086788
    1  (  1) -0.001256433956173 -0.019704501392542
    2  (  2)  0.047698340615379 -0.998469732263066

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0486570189
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3551956097
WabejDS, D(norm sigma)=  -0.1314083769
WnmjeDS, D(norm sigma)=   0.0002208449
WbmfeDS, D(norm sigma)=   0.0037706402
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2764357367
The G Matrix

                0        

    0   0.048657018812561
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2721198468806
Norm of residual vector 0  after precondition    0.2721198468806
                     1   0.0486570188   4.87e-02    2.72e-01      N
Norm of residual vector af preconditioning    0.0794335102133
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000319458
FSD    , D(norm sigma)=   0.0189042674
WamefSD, D(norm sigma)=   0.3032183177
WmnieSD, D(norm sigma)=   0.0094292729
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.9103710266
 Fmj_DD, D(norm sigma)=   2.2732562822
WmnijDD, D(norm sigma)=   0.6847955569
WabefDD, D(norm sigma)=   0.5037587723
WmbejDD, D(norm sigma)=  -1.8690086212
WmnefDD XAF, D(norm sigma)=   0.0155711740
WmnefDD XLI, D(norm sigma)=   0.0003105443
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.8506385390
The G Matrix

                0                  1        

    0   0.048657018812561 -0.277882940190009
    1  -0.252192797326538  2.483607180989599
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510562646116
Norm of residual vector 0  after precondition    0.0510562646116
                     1   0.0202084870  -2.84e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0182218152773
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.7043614649
FSD    , D(norm sigma)=   0.0008791471
WamefSD, D(norm sigma)=  -0.0374865853
WmnieSD, D(norm sigma)=   0.1221410917
WmaijDS, D(norm sigma)=   0.0459103428
WabejDS, D(norm sigma)=  -0.0192675244
WnmjeDS, D(norm sigma)=   0.0000861559
WbmfeDS, D(norm sigma)=  -0.0000774637
Fbe_FDD , D(norm sigma)=   0.5825376150
 Fmj_DD, D(norm sigma)=   1.4923822291
WmnijDD, D(norm sigma)=   0.4269913081
WabefDD, D(norm sigma)=   0.3335347826
WmbejDD, D(norm sigma)=  -1.3132258392
WmnefDD XAF, D(norm sigma)=   0.0027140103
WmnefDD XLI, D(norm sigma)=   0.0003761613
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.3418568961
The G Matrix

                0                  1                  2        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646
    1  -0.252192797326538  2.483607180989599  0.557923179875644
    2  -0.019066223930710  0.581545884948864  1.472121205979968
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0181090462662
Norm of residual vector 0  after precondition    0.0181090462662
                     1   0.0193440918  -8.64e-04    1.81e-02      N
Norm of residual vector af preconditioning    0.0048935581405
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.7023969800
FSD    , D(norm sigma)=  -0.0015834373
WamefSD, D(norm sigma)=   0.0781696079
WmnieSD, D(norm sigma)=  -0.0231775704
WmaijDS, D(norm sigma)=   0.0373250343
WabejDS, D(norm sigma)=  -0.0138833163
WnmjeDS, D(norm sigma)=   0.0000469731
WbmfeDS, D(norm sigma)=  -0.0001752150
Fbe_FDD , D(norm sigma)=   1.0632731374
 Fmj_DD, D(norm sigma)=   1.8250996183
WmnijDD, D(norm sigma)=   0.4436139144
WabefDD, D(norm sigma)=   0.3355200676
WmbejDD, D(norm sigma)=  -1.2769481664
WmnefDD XAF, D(norm sigma)=   0.0015931644
WmnefDD XLI, D(norm sigma)=   0.0001315104
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   3.1714023023
The G Matrix

                0                  1                  2                  3        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0074693957497
Norm of residual vector 0  after precondition    0.0074693957497
                     1   0.0192854542  -5.86e-05    7.47e-03      N
Norm of residual vector af preconditioning    0.0011303773323
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   1.2337643974
FSD    , D(norm sigma)=  -0.0004022214
WamefSD, D(norm sigma)=   0.0099456228
WmnieSD, D(norm sigma)=   0.0698523026
WmaijDS, D(norm sigma)=   0.0104735551
WabejDS, D(norm sigma)=  -0.0032854729
WnmjeDS, D(norm sigma)=   0.0001334391
WbmfeDS, D(norm sigma)=  -0.0000761635
Fbe_FDD , D(norm sigma)=   2.8336953167
 Fmj_DD, D(norm sigma)=   3.9235518146
WmnijDD, D(norm sigma)=   0.6310808172
WabefDD, D(norm sigma)=   0.2984245238
WmbejDD, D(norm sigma)=  -1.1754077379
WmnefDD XAF, D(norm sigma)=   0.0012335690
WmnefDD XLI, D(norm sigma)=   0.0000096069
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   7.8329933695
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0023736369783
Norm of residual vector 0  after precondition    0.0023736369783
                     1   0.0192896670   4.21e-06    2.37e-03      N
Norm of residual vector af preconditioning    0.0003574931083
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   2.2288358215
FSD    , D(norm sigma)=   0.0006416410
WamefSD, D(norm sigma)=  -0.0044220305
WmnieSD, D(norm sigma)=   0.1662391011
WmaijDS, D(norm sigma)=   0.0122423043
WabejDS, D(norm sigma)=  -0.0012288773
WnmjeDS, D(norm sigma)=   0.0000015016
WbmfeDS, D(norm sigma)=  -0.0000329282
Fbe_FDD , D(norm sigma)=   3.9560185041
 Fmj_DD, D(norm sigma)=   6.5640148814
WmnijDD, D(norm sigma)=   0.9602037239
WabefDD, D(norm sigma)=   0.2955619968
WmbejDD, D(norm sigma)=  -1.2203336756
WmnefDD XAF, D(norm sigma)=   0.0005232923
WmnefDD XLI, D(norm sigma)=   0.0000556251
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  12.9583208815
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568

                5        

    0   0.006385982411314
    1  -0.212189245767783
    2  -0.432487379010879
    3   0.889239298076917
    4   2.980735036435177
    5   5.690438565507467
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0006522843809
Norm of residual vector 0  after precondition    0.0006522843809
                     1   0.0192970639   7.40e-06    6.52e-04      N
Norm of residual vector af preconditioning    0.0001091495451
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   2.6729410649
FSD    , D(norm sigma)=   0.0003575835
WamefSD, D(norm sigma)=  -0.0047564972
WmnieSD, D(norm sigma)=   0.1860321673
WmaijDS, D(norm sigma)=   0.0157589309
WabejDS, D(norm sigma)=  -0.0011074649
WnmjeDS, D(norm sigma)=   0.0000455567
WbmfeDS, D(norm sigma)=  -0.0000388965
Fbe_FDD , D(norm sigma)=   2.9002321780
 Fmj_DD, D(norm sigma)=   8.0648053511
WmnijDD, D(norm sigma)=   1.2609054622
WabefDD, D(norm sigma)=   0.2741279016
WmbejDD, D(norm sigma)=  -1.1670877336
WmnefDD XAF, D(norm sigma)=   0.0004881130
WmnefDD XLI, D(norm sigma)=   0.0000246796
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  14.2027283967
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568
    6  -0.009864782244061  0.157636209662340  0.355119188915657 -0.693733465910014 -2.046546371200132

                5                  6        

    0   0.006385982411314 -0.010988136538890
    1  -0.212189245767783  0.153357832689933
    2  -0.432487379010879  0.342618671910412
    3   0.889239298076917 -0.682909578175831
    4   2.980735036435177 -2.045363001075405
    5   5.690438565507467 -4.456795198450856
    6  -4.459484474323821  6.170199787810361
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0002290503865
Norm of residual vector 0  after precondition    0.0002290503865
                     1   0.0192984833   1.42e-06    2.29e-04      N
Norm of residual vector af preconditioning    0.0000285995152
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   2.8948695249
FSD    , D(norm sigma)=   0.0002030200
WamefSD, D(norm sigma)=  -0.0042915097
WmnieSD, D(norm sigma)=   0.2012548146
WmaijDS, D(norm sigma)=   0.0126864869
WabejDS, D(norm sigma)=  -0.0007712870
WnmjeDS, D(norm sigma)=   0.0000137870
WbmfeDS, D(norm sigma)=  -0.0000079447
Fbe_FDD , D(norm sigma)=   1.4540837233
 Fmj_DD, D(norm sigma)=  11.1865170800
WmnijDD, D(norm sigma)=   1.7066293958
WabefDD, D(norm sigma)=   0.2452852724
WmbejDD, D(norm sigma)=  -1.2000619790
WmnefDD XAF, D(norm sigma)=   0.0004187889
WmnefDD XLI, D(norm sigma)=   0.0000548583
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  16.4968840317
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568
    6  -0.009864782244061  0.157636209662340  0.355119188915657 -0.693733465910014 -2.046546371200132
    7  -0.012738805674175  0.174834635975115  0.269351279563846 -0.403390748921716 -1.276955606795112

                5                  6                  7        

    0   0.006385982411314 -0.010988136538890 -0.016267191547189
    1  -0.212189245767783  0.153357832689933  0.180176853521992
    2  -0.432487379010879  0.342618671910412  0.278607693415823
    3   0.889239298076917 -0.682909578175831 -0.410441945844435
    4   2.980735036435177 -2.045363001075405 -1.278213572404817
    5   5.690438565507467 -4.456795198450856 -2.804705241159538
    6  -4.459484474323821  6.170199787810361  4.792601950059292
    7  -2.807349797699858  4.793818726777279  7.886112878821428
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000490864358
Norm of residual vector 0  after precondition    0.0000490864358
                     1   0.0192985640   8.07e-08    4.91e-05      N
Norm of residual vector af preconditioning    0.0000087992587
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   2.2306368471
FSD    , D(norm sigma)=   0.0002444797
WamefSD, D(norm sigma)=  -0.0052637667
WmnieSD, D(norm sigma)=   0.1474869123
WmaijDS, D(norm sigma)=   0.0112048316
WabejDS, D(norm sigma)=  -0.0006003956
WnmjeDS, D(norm sigma)=   0.0000119229
WbmfeDS, D(norm sigma)=  -0.0000196855
Fbe_FDD , D(norm sigma)=   1.7677140841
 Fmj_DD, D(norm sigma)=  11.5121632290
WmnijDD, D(norm sigma)=   1.6376622222
WabefDD, D(norm sigma)=   0.2302120855
WmbejDD, D(norm sigma)=  -1.1950512237
WmnefDD XAF, D(norm sigma)=   0.0001743493
WmnefDD XLI, D(norm sigma)=   0.0000150364
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  16.3365909286
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568
    6  -0.009864782244061  0.157636209662340  0.355119188915657 -0.693733465910014 -2.046546371200132
    7  -0.012738805674175  0.174834635975115  0.269351279563846 -0.403390748921716 -1.276955606795112
    8   0.002778877593460 -0.061157653545941 -0.140772947080675  0.027695241250648 -0.446214607095642

                5                  6                  7                  8        

    0   0.006385982411314 -0.010988136538890 -0.016267191547189  0.010757500180026
    1  -0.212189245767783  0.153357832689933  0.180176853521992 -0.065002783453134
    2  -0.432487379010879  0.342618671910412  0.278607693415823 -0.138482516207111
    3   0.889239298076917 -0.682909578175831 -0.410441945844435  0.027809459200513
    4   2.980735036435177 -2.045363001075405 -1.278213572404817 -0.442240339344879
    5   5.690438565507467 -4.456795198450856 -2.804705241159538 -1.460183650931603
    6  -4.459484474323821  6.170199787810361  4.792601950059292  2.888016736217461
    7  -2.807349797699858  4.793818726777279  7.886112878821428  6.150378136405847
    8  -1.459678280649721  2.882909010896368  6.155793177743924  7.894843311446682
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000135818512
Norm of residual vector 0  after precondition    0.0000135818512
                     1   0.0192985102  -5.38e-08    1.36e-05      N
Norm of residual vector af preconditioning    0.0000025254553
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.2359105769
FSD    , D(norm sigma)=  -0.0003769007
WamefSD, D(norm sigma)=  -0.0067961053
WmnieSD, D(norm sigma)=   0.1197041019
WmaijDS, D(norm sigma)=   0.0064497630
WabejDS, D(norm sigma)=  -0.0012364016
WnmjeDS, D(norm sigma)=   0.0000084104
WbmfeDS, D(norm sigma)=  -0.0000073193
Fbe_FDD , D(norm sigma)=   3.2885302595
 Fmj_DD, D(norm sigma)=  10.6290544750
WmnijDD, D(norm sigma)=   1.5432886588
WabefDD, D(norm sigma)=   0.2483895230
WmbejDD, D(norm sigma)=  -1.2343104653
WmnefDD XAF, D(norm sigma)=   0.0002226959
WmnefDD XLI, D(norm sigma)=   0.0000227219
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  15.8288539941
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568
    6  -0.009864782244061  0.157636209662340  0.355119188915657 -0.693733465910014 -2.046546371200132
    7  -0.012738805674175  0.174834635975115  0.269351279563846 -0.403390748921716 -1.276955606795112
    8   0.002778877593460 -0.061157653545941 -0.140772947080675  0.027695241250648 -0.446214607095642
    9  -0.010519227007874  0.146975335279851  0.220135039151156 -0.168704603978274  0.075050022719352

                5                  6                  7                  8                  9        

    0   0.006385982411314 -0.010988136538890 -0.016267191547189  0.010757500180026  0.000055206419544
    1  -0.212189245767783  0.153357832689933  0.180176853521992 -0.065002783453134  0.149169478893366
    2  -0.432487379010879  0.342618671910412  0.278607693415823 -0.138482516207111  0.223864535955340
    3   0.889239298076917 -0.682909578175831 -0.410441945844435  0.027809459200513 -0.170668202680076
    4   2.980735036435177 -2.045363001075405 -1.278213572404817 -0.442240339344879  0.073263066211597
    5   5.690438565507467 -4.456795198450856 -2.804705241159538 -1.460183650931603  0.814779325824498
    6  -4.459484474323821  6.170199787810361  4.792601950059292  2.888016736217461 -2.167800946186664
    7  -2.807349797699858  4.793818726777279  7.886112878821428  6.150378136405847 -4.498070883057746
    8  -1.459678280649721  2.882909010896368  6.155793177743924  7.894843311446682 -6.225873410387391
    9   0.815042193038351 -2.164374048692739 -4.498359893841164 -6.224813112360191  7.596748197388362
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000045361215
Norm of residual vector 0  after precondition    0.0000045361215
                     1   0.0192984487  -6.15e-08    4.54e-06      N
Norm of residual vector af preconditioning    0.0000007606914
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.6078584349
FSD    , D(norm sigma)=   0.0014032123
WamefSD, D(norm sigma)=   0.0021714828
WmnieSD, D(norm sigma)=   0.0398364842
WmaijDS, D(norm sigma)=   0.0142940478
WabejDS, D(norm sigma)=  -0.0015396204
WnmjeDS, D(norm sigma)=   0.0001002466
WbmfeDS, D(norm sigma)=  -0.0000551867
Fbe_FDD , D(norm sigma)=   3.7101172287
 Fmj_DD, D(norm sigma)=   7.6747139046
WmnijDD, D(norm sigma)=   1.2590435413
WabefDD, D(norm sigma)=   0.2573518888
WmbejDD, D(norm sigma)=  -1.0668579425
WmnefDD XAF, D(norm sigma)=   0.0002269432
WmnefDD XLI, D(norm sigma)=   0.0000236649
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  12.4986883307
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568
    6  -0.009864782244061  0.157636209662340  0.355119188915657 -0.693733465910014 -2.046546371200132
    7  -0.012738805674175  0.174834635975115  0.269351279563846 -0.403390748921716 -1.276955606795112
    8   0.002778877593460 -0.061157653545941 -0.140772947080675  0.027695241250648 -0.446214607095642
    9  -0.010519227007874  0.146975335279851  0.220135039151156 -0.168704603978274  0.075050022719352
   10   0.000635308723576  0.002474231590701  0.045353578193988 -0.087348069205663 -0.277005156834465

                5                  6                  7                  8                  9        

    0   0.006385982411314 -0.010988136538890 -0.016267191547189  0.010757500180026  0.000055206419544
    1  -0.212189245767783  0.153357832689933  0.180176853521992 -0.065002783453134  0.149169478893366
    2  -0.432487379010879  0.342618671910412  0.278607693415823 -0.138482516207111  0.223864535955340
    3   0.889239298076917 -0.682909578175831 -0.410441945844435  0.027809459200513 -0.170668202680076
    4   2.980735036435177 -2.045363001075405 -1.278213572404817 -0.442240339344879  0.073263066211597
    5   5.690438565507467 -4.456795198450856 -2.804705241159538 -1.460183650931603  0.814779325824498
    6  -4.459484474323821  6.170199787810361  4.792601950059292  2.888016736217461 -2.167800946186664
    7  -2.807349797699858  4.793818726777279  7.886112878821428  6.150378136405847 -4.498070883057746
    8  -1.459678280649721  2.882909010896368  6.155793177743924  7.894843311446682 -6.225873410387391
    9   0.815042193038351 -2.164374048692739 -4.498359893841164 -6.224813112360191  7.596748197388362
   10  -0.850697433626961  1.548428280684667  2.763953401348285  3.373341947352085 -4.469773852451173

               10        

    0   0.011972973501836
    1   0.008445773498099
    2   0.048613163345271
    3  -0.090123745805296
    4  -0.278524652715826
    5  -0.848621973880158
    6   1.545708503527452
    7   2.763313423061236
    8   3.374734038793869
    9  -4.468652570736228
   10   5.076200188398407
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000014072830
Norm of residual vector 0  after precondition    0.0000014072830
                     1   0.0192984249  -2.37e-08    1.41e-06      N
Norm of residual vector af preconditioning    0.0000002163256
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   1.0946858539
FSD    , D(norm sigma)=   0.0010992074
WamefSD, D(norm sigma)=   0.0005141594
WmnieSD, D(norm sigma)=   0.0155210249
WmaijDS, D(norm sigma)=   0.0104497310
WabejDS, D(norm sigma)=  -0.0006966174
WnmjeDS, D(norm sigma)=   0.0000018084
WbmfeDS, D(norm sigma)=  -0.0000581537
Fbe_FDD , D(norm sigma)=   3.1782401155
 Fmj_DD, D(norm sigma)=   4.8677285266
WmnijDD, D(norm sigma)=   0.8367940664
WabefDD, D(norm sigma)=   0.2836684944
WmbejDD, D(norm sigma)=  -1.0353965400
WmnefDD XAF, D(norm sigma)=   0.0002924258
WmnefDD XLI, D(norm sigma)=   0.0000407453
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=   9.2528848478
The G Matrix

                0                  1                  2                  3                  4        

    0   0.048657018812561 -0.277882940190009 -0.034356339254646 -0.012381047001581  0.017210152503403
    1  -0.252192797326538  2.483607180989599  0.557923179875644  0.104010342048597 -0.144560145129671
    2  -0.019066223930710  0.581545884948864  1.472121205979968 -0.328426757686185 -0.329544509161093
    3  -0.007657470450132  0.084456348923310 -0.331625422130605  1.492807123088651  0.994075796276201
    4   0.009840160422188 -0.144282807785567 -0.317393898785430  0.983504724342860  3.157677779892619
    5   0.013966581740378 -0.210352715193600 -0.435305507394678  0.891495589054547  2.980690997864568
    6  -0.009864782244061  0.157636209662340  0.355119188915657 -0.693733465910014 -2.046546371200132
    7  -0.012738805674175  0.174834635975115  0.269351279563846 -0.403390748921716 -1.276955606795112
    8   0.002778877593460 -0.061157653545941 -0.140772947080675  0.027695241250648 -0.446214607095642
    9  -0.010519227007874  0.146975335279851  0.220135039151156 -0.168704603978274  0.075050022719352
   10   0.000635308723576  0.002474231590701  0.045353578193988 -0.087348069205663 -0.277005156834465
   11   0.004981152665538 -0.071065325934098 -0.122853106928765  0.221670599834315  0.677169563521483

                5                  6                  7                  8                  9        

    0   0.006385982411314 -0.010988136538890 -0.016267191547189  0.010757500180026  0.000055206419544
    1  -0.212189245767783  0.153357832689933  0.180176853521992 -0.065002783453134  0.149169478893366
    2  -0.432487379010879  0.342618671910412  0.278607693415823 -0.138482516207111  0.223864535955340
    3   0.889239298076917 -0.682909578175831 -0.410441945844435  0.027809459200513 -0.170668202680076
    4   2.980735036435177 -2.045363001075405 -1.278213572404817 -0.442240339344879  0.073263066211597
    5   5.690438565507467 -4.456795198450856 -2.804705241159538 -1.460183650931603  0.814779325824498
    6  -4.459484474323821  6.170199787810361  4.792601950059292  2.888016736217461 -2.167800946186664
    7  -2.807349797699858  4.793818726777279  7.886112878821428  6.150378136405847 -4.498070883057746
    8  -1.459678280649721  2.882909010896368  6.155793177743924  7.894843311446682 -6.225873410387391
    9   0.815042193038351 -2.164374048692739 -4.498359893841164 -6.224813112360191  7.596748197388362
   10  -0.850697433626961  1.548428280684667  2.763953401348285  3.373341947352085 -4.469773852451173
   11   1.005713075574728 -0.943455255428107 -0.843294554811012 -0.675811950947158  0.981018288087170

               10                 11        

    0   0.011972973501836  0.017042324298761
    1   0.008445773498099 -0.070137635366419
    2   0.048613163345271 -0.121989901636168
    3  -0.090123745805296  0.220138840356272
    4  -0.278524652715826  0.677944422169596
    5  -0.848621973880158  1.005516527911061
    6   1.545708503527452 -0.945855971539942
    7   2.763313423061236 -0.844161748818522
    8   3.374734038793869 -0.675832423141876
    9  -4.468652570736228  0.980495119918481
   10   5.076200188398407 -2.056015877459084
   11  -2.054649921205055  3.428781226836084
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003828898
Norm of residual vector 0  after precondition    0.0000003828898
                     1   0.0192984183  -6.66e-09    3.83e-07      Y
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9933977   0.0147205   0.0049023  -0.0492434  -0.0358406  -0.0332019  -0.0130123  -0.0412642  -0.0899546  -0.0014524
    2   0.1095370  -0.0272234  -0.1340512   0.1891781   0.2081389   0.1987797   0.1224670   0.3772137   0.8298646   0.0119978
    3  -0.0326477   0.1089915   0.2625007  -0.3066816  -0.6840094  -0.4565572  -0.1205107   0.1500669   0.3568944   0.0335325
    4  -0.0095843   0.2004978   0.5196356  -0.4903963   0.0544806   0.5186042   0.3761321  -0.1321228   0.0679278  -0.0687265
    5   0.0021019  -0.3364683  -0.4453072  -0.0411053  -0.3321826  -0.0063898   0.4455897  -0.3961442   0.1536638  -0.1518148
    6  -0.0006148   0.4200292   0.2559473   0.3647992   0.1531356  -0.2681907  -0.1628011  -0.2560333   0.1742241  -0.1247252
    7  -0.0001861   0.4364629   0.0149412   0.3681270  -0.0864733  -0.1135136   0.4950196  -0.2676287   0.0063952  -0.0928074
    8   0.0000453  -0.3890253   0.2139374  -0.1536947   0.2900745  -0.1877190  -0.2436620  -0.3940709   0.2337837  -0.3654480
    9  -0.0000148   0.4081423  -0.3760107  -0.0943332  -0.2330967   0.3268237  -0.3308557   0.1190123  -0.0307213  -0.2768968
   10  -0.0000043   0.3203661  -0.3580305  -0.3518955   0.1574268   0.0150522  -0.2475867  -0.3843083   0.1799085  -0.1218164
   11  -0.0000013   0.1996210  -0.2352866  -0.3876392   0.3496639  -0.3543693   0.1858471  -0.0122820   0.0381979   0.5660826
   12  -0.0000003   0.0801533  -0.0913716  -0.2243738   0.2403288  -0.3595563   0.3066931   0.4523523  -0.1667720  -0.6334635

          11          12

    1   0.0036404  -0.0004155
    2  -0.0477369   0.0058043
    3  -0.0850825   0.0120579
    4   0.1498726  -0.0321198
    5   0.3809026  -0.1174022
    6   0.5710066  -0.2502649
    7  -0.4407981   0.3577882
    8  -0.0641962   0.4991779
    9   0.2780439   0.4907728
   10  -0.4056429  -0.4453306
   11   0.2341979   0.3043964
   12   0.0417663  -0.1155325
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9933977   0.0109310  -0.0098777   0.0558959   0.0238346   0.0359927  -0.0129231  -0.0965287   0.0037283   0.0035832
    2  -0.1095370  -0.0297559   0.1427668  -0.2428946  -0.1559466  -0.2500875   0.0932703   0.8948154  -0.0213102  -0.0475437
    3   0.0326477   0.1204936  -0.2604714   0.5182822   0.6322451   0.3272453   0.0786933   0.3873577   0.0273440  -0.0847591
    4   0.0095843   0.2047655  -0.5557986   0.4219913  -0.3401251  -0.5086511  -0.2722561   0.0309758  -0.1152299   0.1494769
    5  -0.0021019  -0.3427075   0.4461797   0.2020222   0.2548669  -0.1545015  -0.5554800   0.0498981  -0.2668355   0.3802114
    6   0.0006148   0.4449412  -0.2052170  -0.4045226   0.0461556   0.3455877  -0.0923128   0.0803477  -0.2615185   0.5717243
    7   0.0001861   0.4532015   0.0432636  -0.2986322   0.2585159  -0.1418143  -0.5257365  -0.0373284  -0.0832457  -0.4443128
    8  -0.0000453  -0.3965717  -0.2617085  -0.0152470  -0.2600537   0.4106584  -0.1205028   0.0832252  -0.5022305  -0.0710962
    9   0.0000148   0.4069438   0.4055980   0.2662620  -0.0258464  -0.1398641   0.4148971  -0.0562381  -0.2882044   0.2715790
   10   0.0000042   0.2852422   0.3225924   0.3091346  -0.3866497   0.3135404  -0.1097958   0.0478193  -0.2980038  -0.4033925
   11   0.0000011   0.1322844   0.1504449   0.1756700  -0.3286057   0.3470196  -0.3444174   0.1275433   0.6441118   0.2404594

          11

    1   0.0003395
    2  -0.0054995
    3  -0.0115562
    4   0.0314209
    5   0.1157967
    6   0.2494219
    7  -0.3596470
    8  -0.5049055
    9  -0.4973852
   10   0.4491568
   11  -0.2996987
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9933977  -0.9933977   0.0147205   0.0049023  -0.0492434  -0.0358406  -0.0332019  -0.0130123  -0.0412642  -0.0899546
    2   0.1095370  -0.1095370  -0.0272234  -0.1340512   0.1891781   0.2081389   0.1987797   0.1224670   0.3772137   0.8298646
    3  -0.0326477   0.0326477   0.1089915   0.2625007  -0.3066816  -0.6840094  -0.4565572  -0.1205107   0.1500669   0.3568944
    4  -0.0095843   0.0095843   0.2004978   0.5196356  -0.4903963   0.0544806   0.5186042   0.3761321  -0.1321228   0.0679278
    5   0.0021019  -0.0021019  -0.3364683  -0.4453072  -0.0411053  -0.3321826  -0.0063898   0.4455897  -0.3961442   0.1536638
    6  -0.0006148   0.0006148   0.4200292   0.2559473   0.3647992   0.1531356  -0.2681907  -0.1628011  -0.2560333   0.1742241
    7  -0.0001861   0.0001861   0.4364629   0.0149412   0.3681270  -0.0864733  -0.1135136   0.4950196  -0.2676287   0.0063952
    8   0.0000453  -0.0000453  -0.3890253   0.2139374  -0.1536947   0.2900745  -0.1877190  -0.2436620  -0.3940709   0.2337837
    9  -0.0000148   0.0000148   0.4081423  -0.3760107  -0.0943332  -0.2330967   0.3268237  -0.3308557   0.1190123  -0.0307213
   10  -0.0000043   0.0000042   0.3203661  -0.3580305  -0.3518955   0.1574268   0.0150522  -0.2475867  -0.3843083   0.1799085
   11  -0.0000013   0.0000011   0.1996210  -0.2352866  -0.3876392   0.3496639  -0.3543693   0.1858471  -0.0122820   0.0381979
   12  -0.0000003   0.0000000   0.0801533  -0.0913716  -0.2243738   0.2403288  -0.3595563   0.3066931   0.4523523  -0.1667720

          11          12          13          14          15          16          17          18          19          20

    1  -0.0014524   0.0036404  -0.0004155   0.0109310  -0.0098777   0.0558959   0.0238346   0.0359927  -0.0129231  -0.0965287
    2   0.0119978  -0.0477369   0.0058043  -0.0297559   0.1427668  -0.2428946  -0.1559466  -0.2500875   0.0932703   0.8948154
    3   0.0335325  -0.0850825   0.0120579   0.1204936  -0.2604714   0.5182822   0.6322451   0.3272453   0.0786933   0.3873577
    4  -0.0687265   0.1498726  -0.0321198   0.2047655  -0.5557986   0.4219913  -0.3401251  -0.5086511  -0.2722561   0.0309758
    5  -0.1518148   0.3809026  -0.1174022  -0.3427075   0.4461797   0.2020222   0.2548669  -0.1545015  -0.5554800   0.0498981
    6  -0.1247252   0.5710066  -0.2502649   0.4449412  -0.2052170  -0.4045226   0.0461556   0.3455877  -0.0923128   0.0803477
    7  -0.0928074  -0.4407981   0.3577882   0.4532015   0.0432636  -0.2986322   0.2585159  -0.1418143  -0.5257365  -0.0373284
    8  -0.3654480  -0.0641962   0.4991779  -0.3965717  -0.2617085  -0.0152470  -0.2600537   0.4106584  -0.1205028   0.0832252
    9  -0.2768968   0.2780439   0.4907728   0.4069438   0.4055980   0.2662620  -0.0258464  -0.1398641   0.4148971  -0.0562381
   10  -0.1218164  -0.4056429  -0.4453306   0.2852422   0.3225924   0.3091346  -0.3866497   0.3135404  -0.1097958   0.0478193
   11   0.5660826   0.2341979   0.3043964   0.1322844   0.1504449   0.1756700  -0.3286057   0.3470196  -0.3444174   0.1275433
   12  -0.6334635   0.0417663  -0.1155325   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0037283   0.0035832   0.0003395
    2  -0.0213102  -0.0475437  -0.0054995
    3   0.0273440  -0.0847591  -0.0115562
    4  -0.1152299   0.1494769   0.0314209
    5  -0.2668355   0.3802114   0.1157967
    6  -0.2615185   0.5717243   0.2494219
    7  -0.0832457  -0.4443128  -0.3596470
    8  -0.5022305  -0.0710962  -0.5049055
    9  -0.2882044   0.2715790  -0.4973852
   10  -0.2980038  -0.4033925   0.4491568
   11   0.6441118   0.2404594  -0.2996987
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.019298418290357 -0.017600759372235
    1  -0.000000000005920  1.623628513119985
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003829038
Norm of residual vector 0  after precondition    0.0000003829038
                     1   0.0192984183  -6.03e-14    3.83e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2

    1  -1.0000000   0.0109701
    2  -0.0000000  -0.9999398
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9933977   0.0147205   0.0049023  -0.0492434  -0.0358406  -0.0332019  -0.0130123  -0.0412642  -0.0899546  -0.0014524
    2   0.1095370  -0.0272234  -0.1340512   0.1891781   0.2081389   0.1987797   0.1224670   0.3772137   0.8298646   0.0119978
    3  -0.0326477   0.1089915   0.2625007  -0.3066816  -0.6840094  -0.4565572  -0.1205107   0.1500669   0.3568944   0.0335325
    4  -0.0095843   0.2004978   0.5196356  -0.4903963   0.0544806   0.5186042   0.3761321  -0.1321228   0.0679278  -0.0687265
    5   0.0021019  -0.3364683  -0.4453072  -0.0411053  -0.3321826  -0.0063898   0.4455897  -0.3961442   0.1536638  -0.1518148
    6  -0.0006148   0.4200292   0.2559473   0.3647992   0.1531356  -0.2681907  -0.1628011  -0.2560333   0.1742241  -0.1247252
    7  -0.0001861   0.4364629   0.0149412   0.3681270  -0.0864733  -0.1135136   0.4950196  -0.2676287   0.0063952  -0.0928074
    8   0.0000453  -0.3890253   0.2139374  -0.1536947   0.2900745  -0.1877190  -0.2436620  -0.3940709   0.2337837  -0.3654480
    9  -0.0000148   0.4081423  -0.3760107  -0.0943332  -0.2330967   0.3268237  -0.3308557   0.1190123  -0.0307213  -0.2768968
   10  -0.0000043   0.3203661  -0.3580305  -0.3518955   0.1574268   0.0150522  -0.2475867  -0.3843083   0.1799085  -0.1218164
   11  -0.0000013   0.1996210  -0.2352866  -0.3876392   0.3496639  -0.3543693   0.1858471  -0.0122820   0.0381979   0.5660826
   12  -0.0000003   0.0801533  -0.0913716  -0.2243738   0.2403288  -0.3595563   0.3066931   0.4523523  -0.1667720  -0.6334635

          11          12

    1   0.0036404  -0.0004155
    2  -0.0477369   0.0058043
    3  -0.0850825   0.0120579
    4   0.1498726  -0.0321198
    5   0.3809026  -0.1174022
    6   0.5710066  -0.2502649
    7  -0.4407981   0.3577882
    8  -0.0641962   0.4991779
    9   0.2780439   0.4907728
   10  -0.4056429  -0.4453306
   11   0.2341979   0.3043964
   12   0.0417663  -0.1155325
alpha_tot

           1           2

    1  -1.0000000   0.0109701
    2  -0.0000000  -0.9999398

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6919226561
<R|R> =   1.0000000000000000
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.525     4235.5   0.0192984183   -75.6919226561

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0197045524
	          3   1         0.0094318212
	          1   5        -0.0043552354
	          3   0        -0.0031414158
	          3   3        -0.0024668708
	Ria beta
	          2   6         0.9911139454
	          2   5        -0.0626481405
	          1   6         0.0197071939
	          1   5        -0.0014186288
	          0   5        -0.0003259577
	RIJAB alpha
	  3   4   0   7        -0.0004746449
	  3   4   7   0         0.0004746449
	  4   3   0   7         0.0004746449
	  4   3   7   0        -0.0004746449
	  1   2   0   5         0.0003859914
	Rijab beta
	  4   2   7   5        -0.0198283824
	  4   2   8   5         0.0183183856
	  2   1   5   3        -0.0114479373
	  2   1   5   0        -0.0108294546
	  4   1   9   6        -0.0076133369
	RIjAb alpha,beta
	  3   2   5   5        -0.0485197445
	  2   2   1   5         0.0354658851
	  3   2   5   6        -0.0321215209
	  2   1   0   6         0.0262271485
	  4   2   7   5        -0.0260109922

	Total # of sigma evaluations: 12
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008

user time   =       0.17 seconds =       0.00 minutes
system time =       0.15 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.731545705613026
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.600753843928047
	Reference energy    (CC_INFO) =  -75.600753843928061
	CCSD energy         (CC_INFO) =   -0.110467230498045
	Total CCSD energy   (CC_INFO) =  -75.711221074426106

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0192984183   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997883711718736    2.156e-02
	   2         0.997996482288311    1.015e-02
	   3         0.998547255689299    4.145e-03
	   4         0.998659741128824    9.984e-04
	   5         0.998667326545183    1.872e-04
	   6         0.998670895322502    4.746e-05
	   7         0.998671903607851    1.519e-05
	   8         0.998671915960481    4.809e-06
	   9         0.998671836782085    1.387e-06
	  10         0.998671791238031    4.468e-07
	  11         0.998671770977292    1.437e-07
	  12         0.998671771858750    3.841e-08

	Initial  <L|R>  =        0.9976711930
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9865763249
	L2 * R2 =        0.0134236751
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001002914431190

	Largest LIA Amplitudes:
	          2   0        -0.0202595125
	          3   6         0.0098432630
	          1   0        -0.0042363508
	          3   5        -0.0034555299
	          3   0        -0.0027053572
	          3   0        -0.0003629860
	          0   0        -0.0002681201
	          3   0         0.0000104421

	Largest Lia Amplitudes:
	          2   1         0.9904241145
	          2   0        -0.0640298432
	          1   1         0.0208916246
	          1   0        -0.0012182695
	          0   0        -0.0003313980
	          0   1        -0.0002824998

	Largest LIJAB Amplitudes:
	  3   2   1   0        -0.0005745736
	  4   3   7   0        -0.0005192025
	  4   2   7   5        -0.0003952335
	  4   3   9   0         0.0003682629
	  4   1   7   5        -0.0003642505
	  4   1   9   5         0.0003353249
	  3   2   2   1        -0.0003148334
	  2   1   5   3        -0.0002571232
	  4   2   9   5         0.0002380673
	  3   2   3   0        -0.0002286951

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0252637114
	  4   2   8   5         0.0228286027
	  2   1   6   0        -0.0194637575
	  2   1   5   0        -0.0142159254
	  2   1   5   3        -0.0139373737
	  4   2   7   6        -0.0108088012
	  4   2   9   5         0.0083920373
	  4   2   8   6         0.0079389367
	  4   1   9   6        -0.0076330894
	  2   1   6   3        -0.0075418176

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0522478472
	  2   2   1   5         0.0400630068
	  4   2   7   5        -0.0309585405
	  2   2   1   6        -0.0307631318
	  4   2   8   5         0.0299850836
	  3   2   5   6        -0.0289009018
	  1   2   3   5        -0.0254689771
	  1   2   0   5        -0.0244778022
	  2   1   0   6         0.0234886864
	  2   4   7   6         0.0180521951

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.731545705613026
	SCF energy          (chkpt)   =  -75.600753843928047
	Reference energy    (file100) =  -75.600753843928061
	CCSD energy         (CC_INFO) =   -0.110467230498045
	Total CCSD energy   (CC_INFO) =  -75.711221074426106

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0192984183   0.00000000

energy:    0.0192984183
XIA amplitudes: norm=   0.060745132776650 dot=   0.003689971156053
X1 amplitudes:  norm=   0.072819605489307 dot=   0.005302694943618
Norm of Xi:    1.399234691684175
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.731545705613026
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.600753843928047
	Reference energy    (CC_INFO) =  -75.600753843928061
	CCSD energy         (CC_INFO) =   -0.110467230498045
	Total CCSD energy   (CC_INFO) =  -75.711221074426106
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.112984338050665    0.000e+00
	   1         0.147389759942758    5.479e-02
	   2         0.157117472662433    1.455e-02
	   3         0.159175124453105    3.506e-03
	   4         0.159343688297579    8.698e-04
	   5         0.159345371066401    3.136e-04
	   6         0.159343877433207    1.321e-04
	   7         0.159344173144403    4.263e-05
	   8         0.159345603448323    1.651e-05
	   9         0.159346189711370    5.759e-06
	  10         0.159346080667117    1.451e-06
	  11         0.159346000135789    4.162e-07
	  12         0.159346007933117    1.231e-07
	  13         0.159346011877967    3.618e-08

	Largest LIA Amplitudes:
	          3   5        -0.0340234718
	          2   1        -0.0319663745
	          4   7         0.0091386681
	          4   8        -0.0087509879
	          1   3         0.0069826153
	          1   1        -0.0067216391
	          2   3         0.0050008367
	          1   0         0.0046813202
	          4   9        -0.0043610187
	          2   2         0.0040220716

	Largest Lia Amplitudes:
	          1   0        -0.0239434191
	          4   7        -0.0153194633
	          1   2         0.0091143070
	          4   9         0.0067889248
	          2   1        -0.0060981057
	          1   3        -0.0046926249
	          1   1         0.0042194498
	          4   8         0.0034351665
	          2   3         0.0011328310
	          2   0        -0.0009555034

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0260023569
	  4   3   7   5        -0.0190985901
	  4   3   8   5         0.0188316387
	  4   2   7   1         0.0181918016
	  4   2   8   1        -0.0172918879
	  3   1   5   3        -0.0124621387
	  2   1   3   1        -0.0114222330
	  3   1   5   0        -0.0108509105
	  2   1   1   0         0.0098111143
	  4   1   7   0        -0.0092069522

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0093223189
	  4   1   8   3         0.0080470334
	  4   1   8   0         0.0075677702
	  4   1   7   3        -0.0073080160
	  4   2   7   1        -0.0056306177
	  4   2   8   1         0.0044262971
	  2   1   1   0        -0.0037099850
	  4   1   7   2         0.0033397394
	  4   1   9   3         0.0026476508
	  2   1   3   1         0.0024356667

	Largest LIjAb Amplitudes:
	  4   4   7   7        -0.0326695252
	  4   4   0   0        -0.0295468464
	  4   4   8   8        -0.0252730105
	  4   4   8   7         0.0246005800
	  3   4   5   7        -0.0245896581
	  2   4   1   7         0.0242700342
	  3   4   5   8         0.0242332611
	  4   4   7   8         0.0240174808
	  4   4   2   2        -0.0230732519
	  2   4   1   8        -0.0229054698

	Iterations converged.

Norm of Zeta:    0.159346011877967
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008

user time   =       0.11 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:10 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.731545705613026
	SCF energy          (chkpt)   =  -75.600753843928047
	Reference energy    (file100) =  -75.600753843928061
	CCSD energy         (CC_INFO) =   -0.110467230498045
	Total CCSD energy   (CC_INFO) =  -75.711221074426106

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0192984183   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.807136761891327
	IJKL energy                =    0.027985946438635
	IJKA energy                =   -0.008664181060279
	IJAB energy                =   -0.153979809239842
	IBJA energy                =   -0.736504817629892
	CIAB energy                =   -0.050512763716085
	ABCD energy                =    0.023370048990819
	Total two-electron energy  =   -0.898305576216644
	Total EOM CCSD correlation energy        =   -0.091168814325317
	CCSD correlation + EOM excitation energy =   -0.091168812207752
	Total EOM CCSD energy                    =  -75.691922658253375

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.650788599078396
	Kinetic energy (corr)  =   -0.061719909660544
	Kinetic energy (total) =   75.589068689417857
	-V/T (ref)             =    1.999338608941468
	-V/T (corr)            =   -0.789815168324257
	-V/T (total)           =    2.001616005953323

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.249656230724164
	IJKL energy                =   -6.595895529482894
	IJKA energy                =   -0.053990224401423
	IJAB energy                =   -0.153979809239842
	IBJA energy                =    6.490183232799521
	CIAB energy                =   -0.050512763716085
	ABCD energy                =    0.023370048990819
	Total two-electron energy  =   -0.340825045049905
	Total EOM CCSD correlation energy        =   -0.091168814325741
	CCSD correlation + EOM excitation energy =   -0.091168812207752
	Total EOM CCSD energy                    =  -75.691922658253802

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.249656230724164
	IJKL energy                =   -6.595895529482896
	IJKA energy                =   -0.053990224401423
	IJAB energy                =   -0.346725890218065
	IBJA energy                =    6.682929313777746
	CIAB energy                =   -0.050512763716085
	ABCD energy                =    0.023370048990819
	Total two-electron energy  =   -0.340825045049906
	Total EOM CCSD correlation energy        =   -0.091168814325742
	CCSD correlation + EOM excitation energy =   -0.091168812207752
	Total EOM CCSD energy                    =  -75.691922658253802
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13220608
     2      2          0        0.86241915
     2      3          0        0.95056279
     2      4          0        0.84766914
     2      5          1        1.47089527
     2      6          1        1.11118402
     2      7          1        0.76640529
     2      8          1        0.52777574
     2      9          1        0.32373893
     2     10          1        0.20814773
     3     11          0        0.37813153
     3     12          0        0.02136640
     1     13          0        0.37813153
     1     14          0        0.02136640


 -Atomic bond populations :

           1           2           3

    1   0.1689187   0.2244789  -0.0046722
    2   0.2244789   6.5754951   0.2244789
    3  -0.0046722   0.2244789   0.1689187


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.399498        +0.600502
       2            8.201004        -0.201004
       3            0.399498        +0.600502


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   2.23555619e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   1.29306 D  =   4.31316733e-30 C*m  =   0.50872673 a.u.
    |mu|   =   1.29306 D  =   4.31316733e-30 C*m  =   0.50872673 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8069781099          0.4992543660
    2      8            0.0000000000          0.0000000000         -0.0629151276
    3      1            0.0000000000          1.8069781099          0.4992543660


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.47225705     0.00000000   -0.09354249    0.01030546
       2      -21.80703408     0.00000000    0.00000000   -0.04191639
       3       -0.47225705     0.00000000    0.09354249    0.01030546


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.02437171           -1.61754777           -1.13468680
       2          -1233.09146969        -1236.98465586        -1238.56008339
       3             -1.02437171           -1.61754777           -1.13468680

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.86348064
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.86348064


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.23449705           -0.35867901            0.12418196
       2              3.12059995           -0.77258621           -2.34801374
       3              0.23449705           -0.35867901            0.12418196

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.86348064
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.86348064


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.30053278
       2            295.12389239
       3              0.30053278


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249870371752196
    One-electron Darwin term     :   0.197540206530243
    Total one-electron MVD terms :   -0.052330165221953

******************************************************************************
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******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.7315457056
	Total SCF Energy            =       -75.6007538439

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.006555536675     0.010912815670
       2        0.000000000000     0.000000000000    -0.021825631340
       3        0.000000000000    -0.006555536675     0.010912815670

******************************************************************************
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total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8069781099   0.4992543660
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0629151276
  1.0     1.00782503   0.0000000000   1.8069781099   0.4992543660
                       0.0000000000   0.0065555367   0.0109128157
                       0.0000000000   0.0000000000  -0.0218256313
                       0.0000000000  -0.0065555367   0.0109128157

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00141875)
    (2 2 3) (1.00141875)
Bends
    (3 1 2 3) (145.43708847)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6919226561

Taking geometry step number 3

BuB^t Determinant: 2.445814e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 2 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00141875    0.02486261   -0.00140554    1.00001321
 2    1.00141875    0.02486261   -0.00140554    1.00001321
 3    2.53835605    0.10203781    0.22085531    2.75921136
   MAX force:    0.1020378061   RMS force:    0.0623110813

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.046967102201  0.004988617728
    3  0.002860252412  0.000002057496
    4  0.000000753442  0.000000000001
    5  0.000000000001  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8553171945   0.3189163040
  8.0   0.0000000000   0.0000000000  -0.0401892529
  1.0   0.0000000000   1.8553171945   0.3189163040

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:11 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.7362197960666

  using old vector from file30 as initial guess
  energy from old vector:   -75.60075384

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.958363e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5921081484    8.432833e+01    0.000000e+00    0.000000e+00
    2       -75.5935328221    1.424674e-03    1.456000e-03    2.677525e-02
    3       -75.5942038238    6.710017e-04    1.089661e-03    1.448801e-02
    4       -75.5944102417    2.064180e-04    5.855875e-04    7.470011e-03
    5       -75.5944876185    7.737676e-05    3.875873e-04    5.101390e-03
    6       -75.5945189692    3.135066e-05    2.747691e-04    3.338521e-03
    7       -75.5945308272    1.185803e-05    1.816420e-04    2.064228e-03
    8       -75.5945350082    4.180961e-06    1.139118e-04    1.224232e-03
    9       -75.5945364174    1.409292e-06    6.919596e-05    7.071434e-04
   10       -75.5945368718    4.543036e-07    4.085561e-05    3.986609e-04
   11       -75.5945370129    1.411375e-07    2.347196e-05    2.207634e-04
   12       -75.5945370555    4.264609e-08    1.317453e-05    1.208413e-04
   13       -75.5945370682    1.264361e-08    7.257703e-06    6.576331e-05
   14       -75.5945370719    3.722562e-09    3.946927e-06    3.580939e-05
   15       -75.5945370730    1.104908e-09    2.135352e-06    1.962776e-05
   16       -75.5945370733    3.345662e-10    1.157951e-06    1.086524e-05
   17       -75.5945370734    1.038956e-10    6.329897e-07    6.073739e-06
   18       -75.5945370735    3.295497e-11    3.497223e-07    3.417850e-06
   19       -75.5945370735    1.051603e-11    1.950264e-07    1.926717e-06
   20       -75.5945370735    3.382183e-12    1.092612e-07    1.083014e-06
   21       -75.5945370735    1.037392e-12    6.121782e-08    6.055967e-07
   22       -75.5945370735    3.552714e-13    3.425062e-08    3.369605e-07
   23       -75.5945370735    8.526513e-14    1.915588e-08    1.868340e-07
   24       -75.5945370735    4.263256e-14    1.071911e-08    1.033304e-07
   25       -75.5945370735   -1.421085e-14    5.992385e-09    5.699199e-08
   26       -75.5945370735    1.421085e-14    3.335416e-09    3.133089e-08
   27       -75.5945370735    0.000000e+00    1.843059e-09    1.717508e-08
   28       -75.5945370735    0.000000e+00    1.010822e-09    9.409680e-09
   29       -75.5945370735    1.421085e-14    5.519493e-10    5.171274e-09
   30       -75.5945370735    1.421085e-14    3.017113e-10    2.860858e-09
   31       -75.5945370735   -2.842171e-14    1.660477e-10    1.595343e-09
   32       -75.5945370735    0.000000e+00    9.226383e-11    8.948583e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.053063     2A1     -1.765001     1B2     -1.219589  
   3A1     -0.975231  

  Singly occupied orbitals
   1B1     -0.667139  

  Unoccupied orbitals
   4A1     -0.150486     2B2     -0.017581     5A1      0.473424  
   2B1      0.475974     6A1      0.582980     3B2      0.765676  
   4B2      1.004996     7A1      1.146384     8A1     42.802496  


      * SCF total energy   =     -75.594537073495
        kinetic energy     =      75.644921468417
        nuc. attr. energy  =    -193.194551603590
        elec. rep. energy  =      41.955093061678
        potential energy   =    -151.239458541912
        virial theorem     =       2.000666508413
        wavefunction norm  =       1.000000000000
******************************************************************************
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Wed Mar 12 18:29:11 2008

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******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:11 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.73621979606659
	SCF energy          (chkpt) =    -75.59453707349459

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:11 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:11 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.73621979606659
	SCF energy          (chkpt) =    -75.59453707349459

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.54963013517269
	Two-electron (AA) energy     =     15.55680978881396
	Two-electron (BB) energy     =      9.47801218121716
	Two-electron (AB) energy     =     20.70146228059590
	Two-electron energy          =     33.21887326561146
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.59453707349464
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:11 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:11 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.736219796066592
	SCF energy          (chkpt)   =  -75.594537073494593
	Reference energy    (file100) =  -75.594537073494635

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108485049597178    0.000e+00    0.007937    0.018093    0.018093
     1        -0.108918475730980    2.734e-02    0.009024    0.021863    0.021863
     2        -0.109099574656380    6.337e-03    0.008326    0.019672    0.019672
     3        -0.109096862634538    2.549e-03    0.007965    0.018256    0.018256
     4        -0.109086648400016    9.801e-04    0.007811    0.017491    0.017491
     5        -0.109079046987416    2.534e-04    0.007781    0.017291    0.017291
     6        -0.109079105184965    7.119e-05    0.007778    0.017272    0.017272
     7        -0.109078643496641    3.324e-05    0.007777    0.017269    0.017269
     8        -0.109078605471275    1.379e-05    0.007778    0.017271    0.017271
     9        -0.109078551391355    4.089e-06    0.007778    0.017271    0.017271
    10        -0.109078524686453    1.295e-06    0.007778    0.017271    0.017271
    11        -0.109078513925231    4.358e-07    0.007778    0.017271    0.017271
    12        -0.109078514688628    6.284e-08    0.007778    0.017271    0.017271

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0098563132
	          1   0         0.0094365962
	          4   8        -0.0094242999
	          1   2        -0.0071170920
	          1   3         0.0066874441
	          2   0         0.0066409197
	          4   7         0.0032543069
	          2   1         0.0026686208
	          2   2        -0.0023768611
	          0   3         0.0006614933

	Largest Tia Amplitudes:
	          1   0        -0.0310866587
	          2   1         0.0226123697
	          4   7        -0.0212414597
	          1   2         0.0128646641
	          2   0         0.0106197899
	          4   9         0.0101067062
	          2   2        -0.0066148858
	          1   3        -0.0055783972
	          4   8         0.0055575613
	          1   1         0.0036779623

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0260223061
	  4   3   8   5         0.0198972060
	  4   2   8   1        -0.0193625249
	  4   2   7   1         0.0191828928
	  4   3   7   5        -0.0189686360
	  3   1   5   3        -0.0122523811
	  2   1   3   1        -0.0120563715
	  3   1   5   0        -0.0109124024
	  2   1   1   0         0.0097221689
	  4   1   7   0        -0.0096485412

	Largest Tijab Amplitudes:
	  4   2   7   1         0.0197379517
	  4   2   8   1        -0.0188675102
	  2   1   3   1        -0.0113170051
	  2   1   1   0         0.0102632883
	  4   1   7   0        -0.0100606022
	  4   1   8   3         0.0086478022
	  4   1   8   0         0.0077871726
	  4   1   7   3        -0.0074397370
	  4   2   8   2         0.0039676555
	  4   2   9   2        -0.0039078197

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0482896833
	  3   1   0   6        -0.0387658626
	  3   2   5   1         0.0345433428
	  4   4   0   0        -0.0333400281
	  4   4   7   7        -0.0308718835
	  4   4   8   8        -0.0306003735
	  4   4   8   7         0.0273310117
	  4   4   7   8         0.0267069004
	  4   2   8   1        -0.0262541354
	  3   4   5   8         0.0258520029

	SCF energy       (chkpt)   =  -75.594537073494593
	Reference energy (file100) =  -75.594537073494635
	CCSD correlation energy    =   -0.109078514688628
      * CCSD total energy          =  -75.703615588183268

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:12 2008

user time   =       0.26 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:12 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:12 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:12 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.736219796066592
	SCF energy          (chkpt)   =  -75.594537073494593
	Reference energy    (file100) =  -75.594537073494635
	CCSD energy         (file100) =   -0.109078514688628

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3669.5355607315
Fmi   dot Fmi   total  902.6161711211
Fme   dot Fme   total    0.0035837312
WMBIJ dot WMBIJ total    1.4950043355
Wmbij dot Wmbij total    1.0117574713
WMbIj dot WMbIj total    3.0773462465
WmBiJ dot WmBiJ total    3.1147373181
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.8051696871
SigmaSS, D(norm sigma)=  -0.8475802738
SigmaSS, D(norm sigma)=  -0.0944884366
SigmaSS, D(norm sigma)=  -0.7984832760
SigmaSS, D(norm sigma)=   0.5414585844
SigmaSS, D(norm sigma)=   0.4775072743
SigmaSS, D(norm sigma)=  -1.0233525830
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9907376084
SigmaSS, D(norm sigma)=  -1.0133313633
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   4.1654581392
SigmaSS, D(norm sigma)=  -4.1654581392
SigmaSS, D(norm sigma)=   4.1654581392
SigmaSS, D(norm sigma)=   8.6799411831
SigmaSS, D(norm sigma)= -12.8453993223
SigmaSS, D(norm sigma)=   4.1654581392
SigmaSS, D(norm sigma)=   8.6799411831
SigmaSS, D(norm sigma)=   2.5925943436
SigmaSS, D(norm sigma)= -15.4379936658
SigmaSS, D(norm sigma)=   4.1654581392
SigmaSS, D(norm sigma)=   8.6799411831
SigmaSS, D(norm sigma)=   2.5925943436
SigmaSS, D(norm sigma)= -10.8580787397
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000172316528222  0.000000000000000
    1  (  1) -0.002666739602935  0.000000000000000
    2  (  2) -0.013082298258140  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3) -0.001865681027252  0.013045836764897 -0.000973544117401 -0.001995969745379  0.000005180276182

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000246793422708 -0.000163039565037
    1  (  1)  0.000829247772793  0.012878633128999
    2  (  2) -0.045459229800540  0.998704125374626

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0374700904
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3660159057
WabejDS, D(norm sigma)=  -0.1364725121
WnmjeDS, D(norm sigma)=   0.0001305241
WbmfeDS, D(norm sigma)=   0.0035087393
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2706527474
The G Matrix

                0        

    0   0.037470090380077
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2680464549763
Norm of residual vector 0  after precondition    0.2680464549763
                     1   0.0374700904   3.75e-02    2.68e-01      N
Norm of residual vector af preconditioning    0.0791362531054
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000145603
FSD    , D(norm sigma)=   0.0189576441
WamefSD, D(norm sigma)=   0.2954210194
WmnieSD, D(norm sigma)=   0.0190771702
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8928240518
 Fmj_DD, D(norm sigma)=   2.2349592273
WmnijDD, D(norm sigma)=   0.6898616772
WabefDD, D(norm sigma)=   0.5027195315
WmbejDD, D(norm sigma)=  -1.8695970306
WmnefDD XAF, D(norm sigma)=   0.0156240691
WmnefDD XLI, D(norm sigma)=   0.0003207629
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.8001826832
The G Matrix

                0                  1        

    0   0.037470090380077 -0.277348246039461
    1  -0.250470831178659  2.461258660152737
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0507611116092
Norm of residual vector 0  after precondition    0.0507611116092
                     1   0.0091404425  -2.83e-02    5.08e-02      N
Norm of residual vector af preconditioning    0.0185852678789
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6931812447
FSD    , D(norm sigma)=   0.0013392635
WamefSD, D(norm sigma)=  -0.0417808504
WmnieSD, D(norm sigma)=   0.1247955814
WmaijDS, D(norm sigma)=   0.0461766258
WabejDS, D(norm sigma)=  -0.0202312393
WnmjeDS, D(norm sigma)=   0.0000911372
WbmfeDS, D(norm sigma)=  -0.0000999106
Fbe_FDD , D(norm sigma)=   0.5561065719
 Fmj_DD, D(norm sigma)=   1.4466559361
WmnijDD, D(norm sigma)=   0.4266002981
WabefDD, D(norm sigma)=   0.3335695322
WmbejDD, D(norm sigma)=  -1.3113516377
WmnefDD XAF, D(norm sigma)=   0.0027702565
WmnefDD XLI, D(norm sigma)=   0.0004857373
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.2583085469
The G Matrix

                0                  1                  2        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938
    1  -0.250470831178659  2.461258660152737  0.564894145859196
    2  -0.019322756713627  0.589089936995263  1.445811555052328
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0178709931603
Norm of residual vector 0  after precondition    0.0178709931603
                     1   0.0081895458  -9.51e-04    1.79e-02      N
Norm of residual vector af preconditioning    0.0049228692105
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.6387353645
FSD    , D(norm sigma)=  -0.0018075808
WamefSD, D(norm sigma)=   0.0923682548
WmnieSD, D(norm sigma)=  -0.0434812566
WmaijDS, D(norm sigma)=   0.0397087047
WabejDS, D(norm sigma)=  -0.0152462583
WnmjeDS, D(norm sigma)=   0.0000578992
WbmfeDS, D(norm sigma)=  -0.0002097460
Fbe_FDD , D(norm sigma)=   1.0642248479
 Fmj_DD, D(norm sigma)=   1.7981373897
WmnijDD, D(norm sigma)=   0.4461312529
WabefDD, D(norm sigma)=   0.3439956717
WmbejDD, D(norm sigma)=  -1.3004407053
WmnefDD XAF, D(norm sigma)=   0.0015895271
WmnefDD XLI, D(norm sigma)=   0.0001381590
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   3.0639015243
The G Matrix

                0                  1                  2                  3        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0072217873317
Norm of residual vector 0  after precondition    0.0072217873317
                     1   0.0081234457  -6.61e-05    7.22e-03      N
Norm of residual vector af preconditioning    0.0010794950641
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.8866044034
FSD    , D(norm sigma)=  -0.0009461964
WamefSD, D(norm sigma)=   0.0167889310
WmnieSD, D(norm sigma)=   0.0378874453
WmaijDS, D(norm sigma)=   0.0102962238
WabejDS, D(norm sigma)=  -0.0042861020
WnmjeDS, D(norm sigma)=   0.0001870589
WbmfeDS, D(norm sigma)=  -0.0001040112
Fbe_FDD , D(norm sigma)=   3.1959432486
 Fmj_DD, D(norm sigma)=   4.0077364902
WmnijDD, D(norm sigma)=   0.6290039053
WabefDD, D(norm sigma)=   0.3069619796
WmbejDD, D(norm sigma)=  -1.1699048266
WmnefDD XAF, D(norm sigma)=   0.0010687231
WmnefDD XLI, D(norm sigma)=   0.0000033990
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   7.9172406720
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0021641912803
Norm of residual vector 0  after precondition    0.0021641912803
                     1   0.0081296075   6.16e-06    2.16e-03      N
Norm of residual vector af preconditioning    0.0003201853626
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   1.5564425256
FSD    , D(norm sigma)=   0.0005554424
WamefSD, D(norm sigma)=  -0.0013791199
WmnieSD, D(norm sigma)=   0.1170967042
WmaijDS, D(norm sigma)=   0.0092941761
WabejDS, D(norm sigma)=  -0.0010007327
WnmjeDS, D(norm sigma)=   0.0000027880
WbmfeDS, D(norm sigma)=  -0.0000319493
Fbe_FDD , D(norm sigma)=   4.5399994768
 Fmj_DD, D(norm sigma)=   6.6991728311
WmnijDD, D(norm sigma)=   0.9612144262
WabefDD, D(norm sigma)=   0.3100872638
WmbejDD, D(norm sigma)=  -1.2094305678
WmnefDD XAF, D(norm sigma)=   0.0002746149
WmnefDD XLI, D(norm sigma)=   0.0000629398
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  12.9823608190
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094

                5        

    0   0.003344591079015
    1  -0.200340791041730
    2  -0.416434902460248
    3   0.860328289061375
    4   3.000623528089400
    5   5.696500999697767
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0005884852680
Norm of residual vector 0  after precondition    0.0005884852680
                     1   0.0081374231   7.82e-06    5.88e-04      N
Norm of residual vector af preconditioning    0.0001009806570
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   1.8769926912
FSD    , D(norm sigma)=   0.0003170295
WamefSD, D(norm sigma)=  -0.0004653556
WmnieSD, D(norm sigma)=   0.1265415975
WmaijDS, D(norm sigma)=   0.0113034635
WabejDS, D(norm sigma)=  -0.0011338547
WnmjeDS, D(norm sigma)=   0.0000443432
WbmfeDS, D(norm sigma)=  -0.0000350199
Fbe_FDD , D(norm sigma)=   3.5653172266
 Fmj_DD, D(norm sigma)=   8.2039752988
WmnijDD, D(norm sigma)=   1.2703795079
WabefDD, D(norm sigma)=   0.2888356224
WmbejDD, D(norm sigma)=  -1.1694341504
WmnefDD XAF, D(norm sigma)=   0.0003136255
WmnefDD XLI, D(norm sigma)=   0.0000201052
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  14.1729721306
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094
    6   0.009769458639662 -0.162048551099967 -0.366126861967654  0.685828612536778  2.085482054349331

                5                  6        

    0   0.003344591079015  0.012201805520831
    1  -0.200340791041730 -0.159145113951987
    2  -0.416434902460248 -0.354355837223796
    3   0.860328289061375  0.675816504836945
    4   3.000623528089400  2.086287292808541
    5   5.696500999697767  4.508701121694314
    6   4.510204716680480  6.051530311071914
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0002283330177
Norm of residual vector 0  after precondition    0.0002283330177
                     1   0.0081391828   1.76e-06    2.28e-04      N
Norm of residual vector af preconditioning    0.0000281880234
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   2.1045593376
FSD    , D(norm sigma)=   0.0002455080
WamefSD, D(norm sigma)=  -0.0035443627
WmnieSD, D(norm sigma)=   0.1486784056
WmaijDS, D(norm sigma)=   0.0103992653
WabejDS, D(norm sigma)=  -0.0007139775
WnmjeDS, D(norm sigma)=   0.0000079898
WbmfeDS, D(norm sigma)=  -0.0000169788
Fbe_FDD , D(norm sigma)=   2.0282206732
 Fmj_DD, D(norm sigma)=  11.7301772982
WmnijDD, D(norm sigma)=   1.7705315849
WabefDD, D(norm sigma)=   0.2540167914
WmbejDD, D(norm sigma)=  -1.2246772920
WmnefDD XAF, D(norm sigma)=   0.0002555406
WmnefDD XLI, D(norm sigma)=   0.0000494912
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  16.8181892747
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094
    6   0.009769458639662 -0.162048551099967 -0.366126861967654  0.685828612536778  2.085482054349331
    7  -0.013043240335121  0.177159503594208  0.260819246460951 -0.387268906861614 -1.286647679036343

                5                  6                  7        

    0   0.003344591079015  0.012201805520831 -0.015409672574228
    1  -0.200340791041730 -0.159145113951987  0.181938468850086
    2  -0.416434902460248 -0.354355837223796  0.268312566294625
    3   0.860328289061375  0.675816504836945 -0.392892327750992
    4   3.000623528089400  2.086287292808541 -1.288240473982239
    5   5.696500999697767  4.508701121694314 -2.837431298033757
    6   4.510204716680480  6.051530311071914 -4.781957397294641
    7  -2.839799209405971 -4.784158840931608  7.943265614416013
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000506192529
Norm of residual vector 0  after precondition    0.0000506192529
                     1   0.0081393682   1.85e-07    5.06e-05      N
Norm of residual vector af preconditioning    0.0000089615920
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   1.8483109760
FSD    , D(norm sigma)=   0.0003066974
WamefSD, D(norm sigma)=  -0.0032231097
WmnieSD, D(norm sigma)=   0.1246214108
WmaijDS, D(norm sigma)=   0.0090778433
WabejDS, D(norm sigma)=  -0.0006522328
WnmjeDS, D(norm sigma)=  -0.0000066026
WbmfeDS, D(norm sigma)=  -0.0000194245
Fbe_FDD , D(norm sigma)=   2.0838605248
 Fmj_DD, D(norm sigma)=  13.2466512396
WmnijDD, D(norm sigma)=   1.8624631940
WabefDD, D(norm sigma)=   0.2421441319
WmbejDD, D(norm sigma)=  -1.2854651358
WmnefDD XAF, D(norm sigma)=   0.0001084226
WmnefDD XLI, D(norm sigma)=   0.0000107537
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  18.1281886887
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094
    6   0.009769458639662 -0.162048551099967 -0.366126861967654  0.685828612536778  2.085482054349331
    7  -0.013043240335121  0.177159503594208  0.260819246460951 -0.387268906861614 -1.286647679036343
    8   0.001721676201384 -0.045418313902667 -0.113184079369998  0.002930412630881 -0.539214519469167

                5                  6                  7                  8        

    0   0.003344591079015  0.012201805520831 -0.015409672574228  0.008281185053748
    1  -0.200340791041730 -0.159145113951987  0.181938468850086 -0.049399304563791
    2  -0.416434902460248 -0.354355837223796  0.268312566294625 -0.110694799341852
    3   0.860328289061375  0.675816504836945 -0.392892327750992  0.002640795859625
    4   3.000623528089400  2.086287292808541 -1.288240473982239 -0.535325558478798
    5   5.696500999697767  4.508701121694314 -2.837431298033757 -1.730564937605373
    6   4.510204716680480  6.051530311071914 -4.781957397294641 -3.287121221524594
    7  -2.839799209405971 -4.784158840931608  7.943265614416013  6.875726512007105
    8  -1.729695361978939 -3.283283403167665  6.879345789102970  9.232008981635806
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000134987770
Norm of residual vector 0  after precondition    0.0000134987770
                     1   0.0081393487  -1.95e-08    1.35e-05      N
Norm of residual vector af preconditioning    0.0000026180620
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.1832666267
FSD    , D(norm sigma)=  -0.0000586754
WamefSD, D(norm sigma)=  -0.0036371476
WmnieSD, D(norm sigma)=   0.1048498293
WmaijDS, D(norm sigma)=   0.0062830969
WabejDS, D(norm sigma)=  -0.0012919203
WnmjeDS, D(norm sigma)=   0.0000142853
WbmfeDS, D(norm sigma)=  -0.0000105229
Fbe_FDD , D(norm sigma)=   3.0303587713
 Fmj_DD, D(norm sigma)=  12.6469827425
WmnijDD, D(norm sigma)=   1.7953156423
WabefDD, D(norm sigma)=   0.2455974081
WmbejDD, D(norm sigma)=  -1.2997008513
WmnefDD XAF, D(norm sigma)=   0.0001227987
WmnefDD XLI, D(norm sigma)=   0.0000195477
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  17.7081116314
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094
    6   0.009769458639662 -0.162048551099967 -0.366126861967654  0.685828612536778  2.085482054349331
    7  -0.013043240335121  0.177159503594208  0.260819246460951 -0.387268906861614 -1.286647679036343
    8   0.001721676201384 -0.045418313902667 -0.113184079369998  0.002930412630881 -0.539214519469167
    9  -0.009500512815725  0.133766474802082  0.193851642716003 -0.114133319998754  0.253344857203941

                5                  6                  7                  8                  9        

    0   0.003344591079015  0.012201805520831 -0.015409672574228  0.008281185053748  0.000281151799590
    1  -0.200340791041730 -0.159145113951987  0.181938468850086 -0.049399304563791  0.135887778345694
    2  -0.416434902460248 -0.354355837223796  0.268312566294625 -0.110694799341852  0.196395145527745
    3   0.860328289061375  0.675816504836945 -0.392892327750992  0.002640795859625 -0.114956844028229
    4   3.000623528089400  2.086287292808541 -1.288240473982239 -0.535325558478798  0.251818398508582
    5   5.696500999697767  4.508701121694314 -2.837431298033757 -1.730564937605373  1.224500137615195
    6   4.510204716680480  6.051530311071914 -4.781957397294641 -3.287121221524594  2.697457591593281
    7  -2.839799209405971 -4.784158840931608  7.943265614416013  6.875726512007105 -5.380125311816708
    8  -1.729695361978939 -3.283283403167665  6.879345789102970  9.232008981635806 -7.654646366432875
    9   1.224282666990339  2.694485443422046 -5.380047584502928 -7.653932752369293  9.032353289081524
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000046267905
Norm of residual vector 0  after precondition    0.0000046267905
                     1   0.0081392936  -5.51e-08    4.63e-06      N
Norm of residual vector af preconditioning    0.0000007795812
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.5119267951
FSD    , D(norm sigma)=   0.0008501952
WamefSD, D(norm sigma)=   0.0004664622
WmnieSD, D(norm sigma)=   0.0891422519
WmaijDS, D(norm sigma)=   0.0108905716
WabejDS, D(norm sigma)=  -0.0012485104
WnmjeDS, D(norm sigma)=   0.0000830518
WbmfeDS, D(norm sigma)=  -0.0000407811
Fbe_FDD , D(norm sigma)=   3.3770988604
 Fmj_DD, D(norm sigma)=  11.2780188316
WmnijDD, D(norm sigma)=   1.6988884480
WabefDD, D(norm sigma)=   0.2409140614
WmbejDD, D(norm sigma)=  -1.1688373952
WmnefDD XAF, D(norm sigma)=   0.0001267709
WmnefDD XLI, D(norm sigma)=   0.0000139708
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  16.0382935843
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094
    6   0.009769458639662 -0.162048551099967 -0.366126861967654  0.685828612536778  2.085482054349331
    7  -0.013043240335121  0.177159503594208  0.260819246460951 -0.387268906861614 -1.286647679036343
    8   0.001721676201384 -0.045418313902667 -0.113184079369998  0.002930412630881 -0.539214519469167
    9  -0.009500512815725  0.133766474802082  0.193851642716003 -0.114133319998754  0.253344857203941
   10   0.000151725694225 -0.017008225468719 -0.086990744321741  0.195164767894392  0.666554329483381

                5                  6                  7                  8                  9        

    0   0.003344591079015  0.012201805520831 -0.015409672574228  0.008281185053748  0.000281151799590
    1  -0.200340791041730 -0.159145113951987  0.181938468850086 -0.049399304563791  0.135887778345694
    2  -0.416434902460248 -0.354355837223796  0.268312566294625 -0.110694799341852  0.196395145527745
    3   0.860328289061375  0.675816504836945 -0.392892327750992  0.002640795859625 -0.114956844028229
    4   3.000623528089400  2.086287292808541 -1.288240473982239 -0.535325558478798  0.251818398508582
    5   5.696500999697767  4.508701121694314 -2.837431298033757 -1.730564937605373  1.224500137615195
    6   4.510204716680480  6.051530311071914 -4.781957397294641 -3.287121221524594  2.697457591593281
    7  -2.839799209405971 -4.784158840931608  7.943265614416013  6.875726512007105 -5.380125311816708
    8  -1.729695361978939 -3.283283403167665  6.879345789102970  9.232008981635806 -7.654646366432875
    9   1.224282666990339  2.694485443422046 -5.380047584502928 -7.653932752369293  9.032353289081524
   10   1.708841304505756  2.719676741200937 -4.469483013918389 -5.483892392259107  6.507100798297335

               10        

    0  -0.011956669810607
    1  -0.022763970564599
    2  -0.089102333330220
    3   0.196813164738352
    4   0.668481603166553
    5   1.707044322598823
    6   2.717015859329543
    7  -4.469925728860934
    8  -5.485051231331917
    9   6.506114161341953
   10   7.389985194868331
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000014258044
Norm of residual vector 0  after precondition    0.0000014258044
                     1   0.0081392704  -2.32e-08    1.43e-06      N
Norm of residual vector af preconditioning    0.0000002186690
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   0.3784563796
FSD    , D(norm sigma)=   0.0012954498
WamefSD, D(norm sigma)=   0.0083785340
WmnieSD, D(norm sigma)=  -0.0070313962
WmaijDS, D(norm sigma)=   0.0167527501
WabejDS, D(norm sigma)=  -0.0023155944
WnmjeDS, D(norm sigma)=   0.0000254719
WbmfeDS, D(norm sigma)=  -0.0001371262
Fbe_FDD , D(norm sigma)=   3.5345631327
 Fmj_DD, D(norm sigma)=   7.6449363106
WmnijDD, D(norm sigma)=   1.2037142842
WabefDD, D(norm sigma)=   0.2524245286
WmbejDD, D(norm sigma)=  -1.0361861632
WmnefDD XAF, D(norm sigma)=   0.0001769487
WmnefDD XLI, D(norm sigma)=   0.0000192713
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=  11.9950727815
The G Matrix

                0                  1                  2                  3                  4        

    0   0.037470090380077 -0.277348246039461 -0.033193268859938 -0.013321827228046  0.018259335041744
    1  -0.250470831178659  2.461258660152737  0.564894145859196  0.118935725020536 -0.142227103482178
    2  -0.019322756713627  0.589089936995263  1.445811555052328 -0.299536204427376 -0.338604107554059
    3  -0.008573415770837  0.099048670882448 -0.303337621095968  1.474222870864055  0.987465058550869
    4   0.009070133965113 -0.140927848055809 -0.325405421826376  0.976229519540325  3.260668815298246
    5   0.012854368202058 -0.199362856087241 -0.420980811442069  0.863827681851105  3.000628185626094
    6   0.009769458639662 -0.162048551099967 -0.366126861967654  0.685828612536778  2.085482054349331
    7  -0.013043240335121  0.177159503594208  0.260819246460951 -0.387268906861614 -1.286647679036343
    8   0.001721676201384 -0.045418313902667 -0.113184079369998  0.002930412630881 -0.539214519469167
    9  -0.009500512815725  0.133766474802082  0.193851642716003 -0.114133319998754  0.253344857203941
   10   0.000151725694225 -0.017008225468719 -0.086990744321741  0.195164767894392  0.666554329483381
   11   0.006362116698132 -0.095206250956951 -0.176393103035435  0.330399048817008  1.118747373800334

                5                  6                  7                  8                  9        

    0   0.003344591079015  0.012201805520831 -0.015409672574228  0.008281185053748  0.000281151799590
    1  -0.200340791041730 -0.159145113951987  0.181938468850086 -0.049399304563791  0.135887778345694
    2  -0.416434902460248 -0.354355837223796  0.268312566294625 -0.110694799341852  0.196395145527745
    3   0.860328289061375  0.675816504836945 -0.392892327750992  0.002640795859625 -0.114956844028229
    4   3.000623528089400  2.086287292808541 -1.288240473982239 -0.535325558478798  0.251818398508582
    5   5.696500999697767  4.508701121694314 -2.837431298033757 -1.730564937605373  1.224500137615195
    6   4.510204716680480  6.051530311071914 -4.781957397294641 -3.287121221524594  2.697457591593281
    7  -2.839799209405971 -4.784158840931608  7.943265614416013  6.875726512007105 -5.380125311816708
    8  -1.729695361978939 -3.283283403167665  6.879345789102970  9.232008981635806 -7.654646366432875
    9   1.224282666990339  2.694485443422046 -5.380047584502928 -7.653932752369293  9.032353289081524
   10   1.708841304505756  2.719676741200937 -4.469483013918389 -5.483892392259107  6.507100798297335
   11   1.919488990972487  2.235261757106076 -2.626683052122676 -2.647208838865573  2.824001995784426

               10                 11        

    0  -0.011956669810607  0.020387130310553
    1  -0.022763970564599 -0.094302345230629
    2  -0.089102333330220 -0.174257840824312
    3   0.196813164738352  0.327503525481791
    4   0.668481603166553  1.119744487179661
    5   1.707044322598823  1.919043310625530
    6   2.717015859329543  2.236708063376816
    7  -4.469925728860934 -2.628275286605902
    8  -5.485051231331917 -2.646965046012778
    9   6.506114161341953  2.823524548374624
   10   7.389985194868331  3.807041880355044
   11   3.806086504086138  4.590097641579398
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003902186
Norm of residual vector 0  after precondition    0.0000003902186
                     1   0.0081392633  -7.13e-09    3.90e-07      Y
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9933719   0.0079411   0.0071379  -0.0542158  -0.0357673  -0.0326372   0.0104569  -0.0406742   0.0901746  -0.0005747
    2  -0.1096104  -0.0163550  -0.1432704   0.2038944   0.2074678   0.1819669  -0.1112155   0.3728371  -0.8316324   0.0017805
    3   0.0332158   0.0688494   0.2670755  -0.3550816  -0.6814040  -0.4287323   0.1208232   0.1522040  -0.3574298   0.0247419
    4   0.0095091   0.1610951   0.5247155  -0.4967947   0.1147733   0.5090291  -0.3821598  -0.1346115  -0.0811940  -0.0562693
    5  -0.0019232  -0.2956923  -0.4361998  -0.0097211  -0.3213570  -0.0160783  -0.4715292  -0.4162445  -0.1573145  -0.1190328
    6   0.0005571   0.4251481   0.2894374   0.3433541   0.1268216  -0.2634195   0.2066528  -0.2451145  -0.1708708  -0.0568718
    7  -0.0001821  -0.4686735  -0.0677498  -0.3617899   0.1016339   0.1266715   0.4748890   0.2419094   0.0051749   0.1614473
    8  -0.0000462  -0.4186710   0.2045171  -0.1148516   0.3009703  -0.2184651   0.2227282  -0.3714287  -0.2113631  -0.4436039
    9   0.0000149   0.4062574  -0.3661253  -0.1431440  -0.2089702   0.3183713   0.3064240   0.1217006   0.0349698  -0.3536532
   10   0.0000045   0.3159225  -0.3535988  -0.3621596   0.1794089  -0.0086037   0.2417222  -0.4062121  -0.1863315  -0.0752157
   11  -0.0000013  -0.1868620   0.2156125   0.3575797  -0.3543742   0.3827320   0.1927637  -0.0006377   0.0326711  -0.5314858
   12   0.0000003   0.0779935  -0.0820776  -0.2025274   0.2376756  -0.3762469  -0.3118039   0.4565217   0.1739310  -0.5854572

          11          12

    1   0.0035378   0.0003274
    2  -0.0466802  -0.0045067
    3  -0.0844553  -0.0095676
    4   0.1495900   0.0251468
    5   0.3997090   0.0973464
    6   0.5909463   0.2105213
    7   0.4614282   0.3016210
    8  -0.0819964  -0.4383243
    9   0.2566561  -0.4811196
   10  -0.3647806   0.4607474
   11  -0.1812298   0.4021126
   12   0.0888419   0.2385329
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9933719   0.0038426   0.0128572   0.0584316   0.0272282   0.0336181   0.0146728  -0.0963563   0.0057531   0.0034153
    2  -0.1096104  -0.0178949  -0.1544243  -0.2447034  -0.1665268  -0.2302808  -0.1004460   0.8945918  -0.0396386  -0.0465312
    3   0.0332158   0.0757961   0.2746668   0.5160407   0.6457802   0.3041353  -0.0854390   0.3876760   0.0159256  -0.0842217
    4   0.0095091   0.1608163   0.5666617   0.4227100  -0.3559574  -0.4995836   0.2806425   0.0439253  -0.1067709   0.1498027
    5  -0.0019232  -0.2961946  -0.4428228   0.1482708   0.2732126  -0.1596825   0.5895486   0.0505172  -0.2455840   0.4012393
    6   0.0005571   0.4481480   0.2435755  -0.3775430   0.0262764   0.3690726   0.0615546   0.0785140  -0.2130095   0.5978773
    7  -0.0001821  -0.4830807  -0.0158169   0.3139763  -0.2572133   0.1368094  -0.4930747   0.0338474   0.1196630   0.4743967
    8  -0.0000462  -0.4295234   0.2463747  -0.0375564  -0.2408976   0.4094904   0.1236781   0.0631401  -0.5364751  -0.1028103
    9   0.0000149   0.4047919  -0.3812836   0.2874292  -0.0199935  -0.1426640  -0.3998006  -0.0655099  -0.3392207   0.2357792
   10   0.0000044   0.2869879  -0.3150230   0.3366653  -0.3737955   0.3412265   0.1406750   0.0493901  -0.2633567  -0.3523220
   11  -0.0000011  -0.1241545   0.1358383  -0.1767784   0.2968855  -0.3447574  -0.3379792  -0.1327371  -0.6280966  -0.1857255

          11

    1   0.0001806
    2  -0.0039607
    3  -0.0086632
    4   0.0241058
    5   0.0952304
    6   0.2110955
    7   0.3080549
    8  -0.4547096
    9  -0.5018462
   10   0.4778268
   11   0.4048103
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9933719  -0.9933719   0.0079411   0.0071379  -0.0542158  -0.0357673  -0.0326372   0.0104569  -0.0406742   0.0901746
    2  -0.1096104  -0.1096104  -0.0163550  -0.1432704   0.2038944   0.2074678   0.1819669  -0.1112155   0.3728371  -0.8316324
    3   0.0332158   0.0332158   0.0688494   0.2670755  -0.3550816  -0.6814040  -0.4287323   0.1208232   0.1522040  -0.3574298
    4   0.0095091   0.0095091   0.1610951   0.5247155  -0.4967947   0.1147733   0.5090291  -0.3821598  -0.1346115  -0.0811940
    5  -0.0019232  -0.0019232  -0.2956923  -0.4361998  -0.0097211  -0.3213570  -0.0160783  -0.4715292  -0.4162445  -0.1573145
    6   0.0005571   0.0005571   0.4251481   0.2894374   0.3433541   0.1268216  -0.2634195   0.2066528  -0.2451145  -0.1708708
    7  -0.0001821  -0.0001821  -0.4686735  -0.0677498  -0.3617899   0.1016339   0.1266715   0.4748890   0.2419094   0.0051749
    8  -0.0000462  -0.0000462  -0.4186710   0.2045171  -0.1148516   0.3009703  -0.2184651   0.2227282  -0.3714287  -0.2113631
    9   0.0000149   0.0000149   0.4062574  -0.3661253  -0.1431440  -0.2089702   0.3183713   0.3064240   0.1217006   0.0349698
   10   0.0000045   0.0000044   0.3159225  -0.3535988  -0.3621596   0.1794089  -0.0086037   0.2417222  -0.4062121  -0.1863315
   11  -0.0000013  -0.0000011  -0.1868620   0.2156125   0.3575797  -0.3543742   0.3827320   0.1927637  -0.0006377   0.0326711
   12   0.0000003   0.0000000   0.0779935  -0.0820776  -0.2025274   0.2376756  -0.3762469  -0.3118039   0.4565217   0.1739310

          11          12          13          14          15          16          17          18          19          20

    1  -0.0005747   0.0035378   0.0003274   0.0038426   0.0128572   0.0584316   0.0272282   0.0336181   0.0146728  -0.0963563
    2   0.0017805  -0.0466802  -0.0045067  -0.0178949  -0.1544243  -0.2447034  -0.1665268  -0.2302808  -0.1004460   0.8945918
    3   0.0247419  -0.0844553  -0.0095676   0.0757961   0.2746668   0.5160407   0.6457802   0.3041353  -0.0854390   0.3876760
    4  -0.0562693   0.1495900   0.0251468   0.1608163   0.5666617   0.4227100  -0.3559574  -0.4995836   0.2806425   0.0439253
    5  -0.1190328   0.3997090   0.0973464  -0.2961946  -0.4428228   0.1482708   0.2732126  -0.1596825   0.5895486   0.0505172
    6  -0.0568718   0.5909463   0.2105213   0.4481480   0.2435755  -0.3775430   0.0262764   0.3690726   0.0615546   0.0785140
    7   0.1614473   0.4614282   0.3016210  -0.4830807  -0.0158169   0.3139763  -0.2572133   0.1368094  -0.4930747   0.0338474
    8  -0.4436039  -0.0819964  -0.4383243  -0.4295234   0.2463747  -0.0375564  -0.2408976   0.4094904   0.1236781   0.0631401
    9  -0.3536532   0.2566561  -0.4811196   0.4047919  -0.3812836   0.2874292  -0.0199935  -0.1426640  -0.3998006  -0.0655099
   10  -0.0752157  -0.3647806   0.4607474   0.2869879  -0.3150230   0.3366653  -0.3737955   0.3412265   0.1406750   0.0493901
   11  -0.5314858  -0.1812298   0.4021126  -0.1241545   0.1358383  -0.1767784   0.2968855  -0.3447574  -0.3379792  -0.1327371
   12  -0.5854572   0.0888419   0.2385329   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0057531   0.0034153   0.0001806
    2  -0.0396386  -0.0465312  -0.0039607
    3   0.0159256  -0.0842217  -0.0086632
    4  -0.1067709   0.1498027   0.0241058
    5  -0.2455840   0.4012393   0.0952304
    6  -0.2130095   0.5978773   0.2110955
    7   0.1196630   0.4743967   0.3080549
    8  -0.5364751  -0.1028103  -0.4547096
    9  -0.3392207   0.2357792  -0.5018462
   10  -0.2633567  -0.3523220   0.4778268
   11  -0.6280966  -0.1857255   0.4048103
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.008139263256909  0.018916851040105
    1   0.000000000006015  1.625097013908273
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003902331
Norm of residual vector 0  after precondition    0.0000003902331
                     1   0.0081392633  -7.16e-14    3.90e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2

    1  -1.0000000  -0.0116982
    2   0.0000000  -0.9999316
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9933719   0.0079411   0.0071379  -0.0542158  -0.0357673  -0.0326372   0.0104569  -0.0406742   0.0901746  -0.0005747
    2  -0.1096104  -0.0163550  -0.1432704   0.2038944   0.2074678   0.1819669  -0.1112155   0.3728371  -0.8316324   0.0017805
    3   0.0332158   0.0688494   0.2670755  -0.3550816  -0.6814040  -0.4287323   0.1208232   0.1522040  -0.3574298   0.0247419
    4   0.0095091   0.1610951   0.5247155  -0.4967947   0.1147733   0.5090291  -0.3821598  -0.1346115  -0.0811940  -0.0562693
    5  -0.0019232  -0.2956923  -0.4361998  -0.0097211  -0.3213570  -0.0160783  -0.4715292  -0.4162445  -0.1573145  -0.1190328
    6   0.0005571   0.4251481   0.2894374   0.3433541   0.1268216  -0.2634195   0.2066528  -0.2451145  -0.1708708  -0.0568718
    7  -0.0001821  -0.4686735  -0.0677498  -0.3617899   0.1016339   0.1266715   0.4748890   0.2419094   0.0051749   0.1614473
    8  -0.0000462  -0.4186710   0.2045171  -0.1148516   0.3009703  -0.2184651   0.2227282  -0.3714287  -0.2113631  -0.4436039
    9   0.0000149   0.4062574  -0.3661253  -0.1431440  -0.2089702   0.3183713   0.3064240   0.1217006   0.0349698  -0.3536532
   10   0.0000045   0.3159225  -0.3535988  -0.3621596   0.1794089  -0.0086037   0.2417222  -0.4062121  -0.1863315  -0.0752157
   11  -0.0000013  -0.1868620   0.2156125   0.3575797  -0.3543742   0.3827320   0.1927637  -0.0006377   0.0326711  -0.5314858
   12   0.0000003   0.0779935  -0.0820776  -0.2025274   0.2376756  -0.3762469  -0.3118039   0.4565217   0.1739310  -0.5854572

          11          12

    1   0.0035378   0.0003274
    2  -0.0466802  -0.0045067
    3  -0.0844553  -0.0095676
    4   0.1495900   0.0251468
    5   0.3997090   0.0973464
    6   0.5909463   0.2105213
    7   0.4614282   0.3016210
    8  -0.0819964  -0.4383243
    9   0.2566561  -0.4811196
   10  -0.3647806   0.4607474
   11  -0.1812298   0.4021126
   12   0.0888419   0.2385329
alpha_tot

           1           2

    1  -1.0000000  -0.0116982
    2   0.0000000  -0.9999316

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6954763249
<R|R> =   1.0000000000000002
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.221     1786.4   0.0081392633   -75.6954763249

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0196038432
	          3   1         0.0091369933
	          1   5        -0.0028530087
	          3   0        -0.0020887422
	          3   3        -0.0016880398
	Ria beta
	          2   6         0.9913188365
	          2   5        -0.0611842821
	          1   6         0.0128659849
	          1   5        -0.0007945941
	          0   5        -0.0002150571
	RIJAB alpha
	  1   2   0   5         0.0005396376
	  1   2   5   0        -0.0005396376
	  2   1   0   5        -0.0005396376
	  2   1   5   0         0.0005396376
	  3   4   0   7        -0.0003222380
	Rijab beta
	  4   2   7   5        -0.0196089762
	  4   2   8   5         0.0194433973
	  2   1   5   3        -0.0115773691
	  2   1   5   0        -0.0107255969
	  4   1   9   6        -0.0053373827
	RIjAb alpha,beta
	  3   2   5   5        -0.0488105318
	  2   2   1   5         0.0362746058
	  2   1   0   6         0.0334225608
	  3   2   5   6        -0.0310372083
	  4   2   8   5         0.0273563324

	Total # of sigma evaluations: 12
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:12 2008

user time   =       0.18 seconds =       0.00 minutes
system time =       0.14 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:12 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.736219796066592
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.594537073494593
	Reference energy    (CC_INFO) =  -75.594537073494635
	CCSD energy         (CC_INFO) =   -0.109078514688628
	Total CCSD energy   (CC_INFO) =  -75.703615588183268

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0081392633   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997729666521292    2.168e-02
	   2         0.997749234872179    1.024e-02
	   3         0.998259182031829    4.085e-03
	   4         0.998373431807849    9.355e-04
	   5         0.998382215707192    1.719e-04
	   6         0.998385783090874    4.237e-05
	   7         0.998386963137625    1.398e-05
	   8         0.998387120743959    4.559e-06
	   9         0.998387082509859    1.332e-06
	  10         0.998387043402864    4.324e-07
	  11         0.998387023724569    1.393e-07
	  12         0.998387024474047    3.574e-08

	Initial  <L|R>  =        0.9973814643
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9864259255
	L2 * R2 =        0.0135740745
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001008200217073

	Largest LIA Amplitudes:
	          2   0        -0.0201590518
	          3   6         0.0095705708
	          1   0        -0.0028001752
	          3   5        -0.0023361263
	          3   0        -0.0018620579
	          3   0        -0.0007516993
	          0   0        -0.0001790531
	          3   0         0.0000070346

	Largest Lia Amplitudes:
	          2   1         0.9905205539
	          2   0        -0.0625507378
	          1   1         0.0137819219
	          1   0        -0.0006775808
	          0   0        -0.0002205267
	          0   1        -0.0001848273

	Largest LIJAB Amplitudes:
	  3   2   1   0        -0.0003889914
	  4   2   7   5        -0.0003448971
	  4   3   7   0        -0.0003360791
	  3   2   3   0        -0.0003066096
	  4   2   8   5         0.0002900795
	  2   1   5   3        -0.0002755037
	  4   1   7   5        -0.0002356158
	  4   1   9   5         0.0002122301
	  3   2   2   1        -0.0002093474
	  4   3   9   0         0.0002029873

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0248877486
	  4   2   8   5         0.0242783720
	  2   1   6   0        -0.0217473995
	  2   1   5   3        -0.0141201670
	  2   1   5   0        -0.0141176919
	  4   2   7   6        -0.0112181083
	  2   1   6   2         0.0089044029
	  4   2   8   6         0.0076989974
	  2   1   6   3        -0.0073648801
	  4   1   9   6        -0.0053090030

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0525412812
	  2   2   1   5         0.0409030153
	  4   2   8   5         0.0319016593
	  2   2   1   6        -0.0318298060
	  2   1   0   6         0.0303882384
	  4   2   7   5        -0.0303876167
	  3   2   5   6        -0.0274741906
	  1   2   3   5        -0.0259217851
	  1   2   0   5        -0.0245030750
	  2   4   7   6         0.0188488717

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:13 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:13 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.736219796066592
	SCF energy          (chkpt)   =  -75.594537073494593
	Reference energy    (file100) =  -75.594537073494635
	CCSD energy         (CC_INFO) =   -0.109078514688628
	Total CCSD energy   (CC_INFO) =  -75.703615588183268

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0081392633   0.00000000

energy:    0.0081392633
XIA amplitudes: norm=   0.061951328458842 dot=   0.003837967097815
X1 amplitudes:  norm=   0.074795712549161 dot=   0.005594398615737
Norm of Xi:    1.399115667892325
******************************************************************************
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user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.736219796066592
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.594537073494593
	Reference energy    (CC_INFO) =  -75.594537073494635
	CCSD energy         (CC_INFO) =   -0.109078514688628
	Total CCSD energy   (CC_INFO) =  -75.703615588183268
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.112854155561831    0.000e+00
	   1         0.147240342649973    5.470e-02
	   2         0.157064865351365    1.454e-02
	   3         0.159131126329623    3.443e-03
	   4         0.159301215720220    8.142e-04
	   5         0.159301786403472    2.746e-04
	   6         0.159300357357201    1.200e-04
	   7         0.159300651676558    3.919e-05
	   8         0.159302000950877    1.514e-05
	   9         0.159302554567930    5.703e-06
	  10         0.159302438933775    1.470e-06
	  11         0.159302357243401    4.061e-07
	  12         0.159302366180375    1.229e-07
	  13         0.159302370575669    3.527e-08

	Largest LIA Amplitudes:
	          3   5        -0.0327256798
	          2   1        -0.0321757180
	          4   8        -0.0111293089
	          1   0         0.0092259652
	          4   7         0.0088896979
	          1   3         0.0081537326
	          1   2        -0.0050068834
	          1   1        -0.0049615921
	          2   2         0.0037147532
	          2   0         0.0036192749

	Largest Lia Amplitudes:
	          1   0        -0.0270916528
	          4   7        -0.0158458472
	          1   2         0.0110277869
	          4   9         0.0079839486
	          2   1        -0.0063870091
	          1   3        -0.0047788467
	          4   8         0.0046395488
	          1   1         0.0035638126
	          2   2         0.0008684587
	          2   0        -0.0008496585

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0266416930
	  4   3   8   5         0.0200156557
	  4   3   7   5        -0.0188729897
	  4   2   8   1        -0.0188503039
	  4   2   7   1         0.0181603886
	  3   1   5   3        -0.0126412837
	  2   1   3   1        -0.0117339150
	  3   1   5   0        -0.0106950521
	  2   1   1   0         0.0098595165
	  4   1   8   3         0.0095437662

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0098772347
	  4   1   8   3         0.0086120071
	  4   1   8   0         0.0079125743
	  4   1   7   3        -0.0073519665
	  4   2   7   1        -0.0055690783
	  4   2   8   1         0.0048502795
	  2   1   1   0        -0.0038662432
	  4   1   7   2         0.0033309938
	  2   1   3   1         0.0025448684
	  4   1   8   2        -0.0018836635

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0321603369
	  4   4   8   8        -0.0304807448
	  4   4   7   7        -0.0301948800
	  4   4   8   7         0.0270758490
	  4   4   7   8         0.0264513636
	  3   4   5   8         0.0257572230
	  2   4   1   8        -0.0250249376
	  2   4   1   7         0.0244489031
	  3   4   5   7        -0.0243525211
	  4   4   2   2        -0.0234332346

	Iterations converged.

Norm of Zeta:    0.159302370575669
******************************************************************************
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system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.736219796066592
	SCF energy          (chkpt)   =  -75.594537073494593
	Reference energy    (file100) =  -75.594537073494635
	CCSD energy         (CC_INFO) =   -0.109078514688628
	Total CCSD energy   (CC_INFO) =  -75.703615588183268

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0081392633   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.799612517871854
	IJKL energy                =    0.028089237136580
	IJKA energy                =   -0.010475485104958
	IJAB energy                =   -0.152975521647226
	IBJA energy                =   -0.739803925851589
	CIAB energy                =   -0.048624731567816
	ABCD energy                =    0.023238655288504
	Total two-electron energy  =   -0.900551771746505
	Total EOM CCSD correlation energy        =   -0.100939253874651
	CCSD correlation + EOM excitation energy =   -0.100939251431790
	Total EOM CCSD energy                    =  -75.695476327369292

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.644921468417238
	Kinetic energy (corr)  =   -0.052935264284653
	Kinetic energy (total) =   75.591986204132581
	-V/T (ref)             =    1.999333935524757
	-V/T (corr)            =   -1.060602061077294
	-V/T (total)           =    2.001476735691919

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.260722697904763
	IJKL energy                =   -6.628311563197005
	IJKA energy                =   -0.039533815470194
	IJAB energy                =   -0.152975521647226
	IBJA energy                =    6.484545024813958
	CIAB energy                =   -0.048624731567816
	ABCD energy                =    0.023238655288504
	Total two-electron energy  =   -0.361661951779779
	Total EOM CCSD correlation energy        =   -0.100939253875016
	CCSD correlation + EOM excitation energy =   -0.100939251431790
	Total EOM CCSD energy                    =  -75.695476327369647

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.260722697904763
	IJKL energy                =   -6.628311563197004
	IJKA energy                =   -0.039533815470194
	IJAB energy                =   -0.346751722051892
	IBJA energy                =    6.678321225218622
	CIAB energy                =   -0.048624731567816
	ABCD energy                =    0.023238655288504
	Total two-electron energy  =   -0.361661951779778
	Total EOM CCSD correlation energy        =   -0.100939253875015
	CCSD correlation + EOM excitation energy =   -0.100939251431790
	Total EOM CCSD energy                    =  -75.695476327369647
******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:13 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13218188
     2      2          0        0.86243909
     2      3          0        0.95057559
     2      4          0        0.84680279
     2      5          1        1.46811531
     2      6          1        1.10905628
     2      7          1        0.77715352
     2      8          1        0.53054878
     2      9          1        0.34196158
     2     10          1        0.21173503
     3     11          0        0.37124376
     3     12          0        0.01347132
     1     13          0        0.37124376
     1     14          0        0.01347132


 -Atomic bond populations :

           1           2           3

    1   0.1584643   0.2223988  -0.0029828
    2   0.2223988   6.6002084   0.2223988
    3  -0.0029828   0.2223988   0.1584643


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.384715        +0.615285
       2            8.230570        -0.230570
       3            0.384715        +0.615285


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   1.80903560e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.85024 D  =   2.83610764e-30 C*m  =   0.33451143 a.u.
    |mu|   =   0.85024 D  =   2.83610764e-30 C*m  =   0.33451143 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8553171945          0.3189163040
    2      8            0.0000000000          0.0000000000         -0.0401892529
    3      1            0.0000000000          1.8553171945          0.3189163040


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46722223     0.00000000   -0.09051142    0.00705684
       2      -21.81243480     0.00000000    0.00000000   -0.02887428
       3       -0.46722223     0.00000000    0.09051142    0.00705684


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.99769938           -1.61541850           -1.08434655
       2          -1233.06365724        -1236.99489031        -1238.36061410
       3             -0.99769938           -1.61541850           -1.08434655

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.56961541
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.56961541


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.23478876           -0.38293036            0.14814160
       2              3.07606331           -0.85516976           -2.22089355
       3              0.23478876           -0.38293036            0.14814160

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.56961541
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.56961541


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.29423487
       2            295.10662032
       3              0.29423487


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249855157216816
    One-electron Darwin term     :   0.197527594863505
    Total one-electron MVD terms :   -0.052327562353311

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.7362197961
	Total SCF Energy            =       -75.5945370735

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:13 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.004823067898     0.004532730474
       2        0.000000000000     0.000000000000    -0.009065460948
       3        0.000000000000    -0.004823067898     0.004532730474

******************************************************************************
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Wed Mar 12 18:29:13 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8553171945   0.3189163040
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0401892529
  1.0     1.00782503   0.0000000000   1.8553171945   0.3189163040
                       0.0000000000   0.0048230679   0.0045327305
                       0.0000000000   0.0000000000  -0.0090654609
                       0.0000000000  -0.0048230679   0.0045327305

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00001321)
    (2 2 3) (1.00001321)
Bends
    (3 1 2 3) (158.09116588)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6954763249

Taking geometry step number 4

BuB^t Determinant: 2.467148e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 3 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00001321    0.03191548    0.00374392    1.00375714
 2    1.00001321    0.03191548    0.00374392    1.00375714
 3    2.75921136    0.04421497    0.16824155    2.92745291
   MAX force:    0.0442149665   RMS force:    0.0364790330

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.035639915506  0.002932650599
    3  0.001665575125  0.000002063755
    4  0.000000758135  0.000000000001
    5  0.000000000001  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8859637627   0.1800193747
  8.0   0.0000000000   0.0000000000  -0.0226857144
  1.0   0.0000000000   1.8859637627   0.1800193747

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.7002604444697

  using old vector from file30 as initial guess
  energy from old vector:   -75.59453707

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.513543e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5892385490    8.428950e+01    0.000000e+00    0.000000e+00
    2       -75.5901673057    9.287567e-04    1.179406e-03    2.118075e-02
    3       -75.5906050269    4.377211e-04    8.571218e-04    1.184061e-02
    4       -75.5907455684    1.405415e-04    4.715064e-04    6.207442e-03
    5       -75.5908001016    5.453323e-05    3.181344e-04    4.284063e-03
    6       -75.5908227345    2.263286e-05    2.295577e-04    2.821130e-03
    7       -75.5908314897    8.755275e-06    1.546996e-04    1.756677e-03
    8       -75.5908346287    3.139010e-06    9.795098e-05    1.049956e-03
    9       -75.5908357009    1.072142e-06    6.013660e-05    6.098903e-04
   10       -75.5908360513    3.504412e-07    3.579484e-05    3.463423e-04
   11       -75.5908361618    1.104476e-07    2.072065e-05    1.932395e-04
   12       -75.5908361956    3.381945e-08    1.170646e-05    1.065358e-04
   13       -75.5908362058    1.018172e-08    6.490475e-06    5.844068e-05
   14       -75.5908362088    3.053259e-09    3.556558e-06    3.210202e-05
   15       -75.5908362097    9.230234e-10    1.939874e-06    1.774422e-05
   16       -75.5908362100    2.841176e-10    1.060341e-06    9.896132e-06
   17       -75.5908362101    8.931522e-11    5.840500e-07    5.568236e-06
   18       -75.5908362101    2.869172e-11    3.249991e-07    3.151459e-06
   19       -75.5908362102    9.180212e-12    1.823835e-07    1.785599e-06
   20       -75.5908362102    3.041123e-12    1.027871e-07    1.008676e-06
   21       -75.5908362102    8.810730e-13    5.795619e-08    5.669443e-07
   22       -75.5908362102    2.700062e-13    3.263912e-08    3.170672e-07
   23       -75.5908362102    9.947598e-14    1.835874e-08    1.766228e-07
   24       -75.5908362102    4.263256e-14    1.031445e-08    9.811131e-08
   25       -75.5908362102    0.000000e+00    5.782956e-09    5.438234e-08
   26       -75.5908362102    4.263256e-14    3.230040e-09    3.009044e-08
   27       -75.5908362102    1.421085e-14    1.794959e-09    1.663169e-08
   28       -75.5908362102   -2.842171e-14    9.925957e-10    9.195709e-09
   29       -75.5908362102   -4.263256e-14    5.472321e-10    5.095446e-09
   30       -75.5908362102    5.684342e-14    3.016994e-10    2.834382e-09
   31       -75.5908362102    0.000000e+00    1.668815e-10    1.583902e-09
   32       -75.5908362102   -1.421085e-14    9.281774e-11    8.884735e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.047349     2A1     -1.757437     1B2     -1.218805  
   3A1     -0.968324  

  Singly occupied orbitals
   1B1     -0.663332  

  Unoccupied orbitals
   4A1     -0.156022     2B2     -0.016107     5A1      0.474989  
   2B1      0.478448     6A1      0.570485     3B2      0.775961  
   4B2      1.074758     7A1      1.143733     8A1     42.805041  


      * SCF total energy   =     -75.590836210159
        kinetic energy     =      75.626868794781
        nuc. attr. energy  =    -193.143629640929
        elec. rep. energy  =      41.925924635988
        potential energy   =    -151.217705004941
        virial theorem     =       2.000476679270
        wavefunction norm  =       1.000000000000
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:14 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.70026044446970
	SCF energy          (chkpt) =    -75.59083621015947

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.70026044446970
	SCF energy          (chkpt) =    -75.59083621015947

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.51676084614721
	Two-electron (AA) energy     =     15.55910272811861
	Two-electron (BB) energy     =      9.48417796621603
	Two-electron (AB) energy     =     20.70402384435069
	Two-electron energy          =     33.22566419151801
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.59083621015949
******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.700260444469698
	SCF energy          (chkpt)   =  -75.590836210159466
	Reference energy    (file100) =  -75.590836210159495

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108122375428705    0.000e+00    0.007778    0.017271    0.017271
     1        -0.108409373870860    1.814e-02    0.008457    0.020024    0.020024
     2        -0.108504013598574    5.056e-03    0.008021    0.018248    0.018248
     3        -0.108519403469193    2.537e-03    0.007714    0.016678    0.016678
     4        -0.108510936936381    8.227e-04    0.007621    0.016040    0.016040
     5        -0.108506694911045    1.827e-04    0.007610    0.015939    0.015939
     6        -0.108506811550113    6.733e-05    0.007608    0.015924    0.015924
     7        -0.108506568377168    3.160e-05    0.007608    0.015924    0.015924
     8        -0.108506584220389    1.171e-05    0.007608    0.015926    0.015926
     9        -0.108506525014702    3.639e-06    0.007608    0.015926    0.015926
    10        -0.108506512220091    1.240e-06    0.007608    0.015926    0.015926
    11        -0.108506508369552    3.292e-07    0.007608    0.015926    0.015926
    12        -0.108506509306074    6.686e-08    0.007608    0.015926    0.015926

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0097394262
	          4   8        -0.0095035526
	          1   0         0.0093826393
	          1   2        -0.0068738792
	          1   3         0.0067749191
	          2   0         0.0042912578
	          2   1         0.0034017339
	          4   7         0.0033149322
	          2   2        -0.0015745047
	          4   9         0.0011239138

	Largest Tia Amplitudes:
	          1   0        -0.0322687148
	          2   1         0.0236872985
	          4   7        -0.0209062120
	          1   2         0.0128144635
	          4   9         0.0096291523
	          2   0         0.0067999770
	          4   8         0.0065886924
	          1   3        -0.0057793074
	          2   2        -0.0043960873
	          1   1         0.0022774587

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0266769783
	  4   3   8   5         0.0201441195
	  4   2   8   1        -0.0200129933
	  4   2   7   1         0.0191747582
	  4   3   7   5        -0.0189583118
	  2   1   3   1        -0.0123466132
	  3   1   5   3        -0.0123407213
	  3   1   5   0        -0.0109245362
	  4   1   7   0        -0.0100439131
	  2   1   1   0         0.0099770138

	Largest Tijab Amplitudes:
	  4   2   7   1         0.0197181387
	  4   2   8   1        -0.0195390274
	  2   1   3   1        -0.0115891215
	  2   1   1   0         0.0105592377
	  4   1   7   0        -0.0104941989
	  4   1   8   3         0.0087638804
	  4   1   8   0         0.0080874192
	  4   1   7   3        -0.0074730430
	  4   1   7   2         0.0035157851
	  4   2   9   2        -0.0026150414

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0501365726
	  3   1   0   6        -0.0398055623
	  3   2   5   1         0.0353857258
	  4   4   0   0        -0.0352740872
	  4   4   8   8        -0.0325171872
	  4   4   7   7        -0.0299204397
	  4   4   8   7         0.0277887275
	  4   2   8   1        -0.0273206447
	  4   4   7   8         0.0272197354
	  2   4   1   8        -0.0263603982

	SCF energy       (chkpt)   =  -75.590836210159466
	Reference energy (file100) =  -75.590836210159495
	CCSD correlation energy    =   -0.108506509306074
      * CCSD total energy          =  -75.699342719465562

******************************************************************************
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user time   =       0.24 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.700260444469698
	SCF energy          (chkpt)   =  -75.590836210159466
	Reference energy    (file100) =  -75.590836210159495
	CCSD energy         (file100) =   -0.108506509306074

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.2756639788
Fmi   dot Fmi   total  902.0276677215
Fme   dot Fme   total    0.0035929570
WMBIJ dot WMBIJ total    1.4945727762
Wmbij dot Wmbij total    1.0107098154
WMbIj dot WMbIj total    3.0757745905
WmBiJ dot WmBiJ total    3.1138791582
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7995994782
SigmaSS, D(norm sigma)=  -0.8487453257
SigmaSS, D(norm sigma)=  -0.0913151560
SigmaSS, D(norm sigma)=  -0.8001518954
SigmaSS, D(norm sigma)=   0.5368676659
SigmaSS, D(norm sigma)=   0.4813596114
SigmaSS, D(norm sigma)=  -1.0221139717
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9699881780
SigmaSS, D(norm sigma)=  -0.9932793634
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   2.9517023052
SigmaSS, D(norm sigma)=  -2.9517023052
SigmaSS, D(norm sigma)=   2.9517023052
SigmaSS, D(norm sigma)=   9.8327593279
SigmaSS, D(norm sigma)= -12.7844616331
SigmaSS, D(norm sigma)=   2.9517023052
SigmaSS, D(norm sigma)=   9.8327593279
SigmaSS, D(norm sigma)=   2.7884271573
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000098635603681  0.000000000000000
    1  (  1) -0.001533483113571  0.000000000000000
    2  (  2) -0.012842585352169  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3) -0.001090867591808  0.012934862809451 -0.000775364373623 -0.001159696125169  0.000002973227678

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000141222553478 -0.000092598937546
    1  (  1)  0.000483765778917  0.007427525862847
    2  (  2) -0.044330790026826  0.998820109082524

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0321369465
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3713913353
WabejDS, D(norm sigma)=  -0.1389711697
WnmjeDS, D(norm sigma)=   0.0000766548
WbmfeDS, D(norm sigma)=   0.0033769436
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2680107105
The G Matrix

                0        

    0   0.032136946339628
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2660769768808
Norm of residual vector 0  after precondition    0.2660769768808
                     1   0.0321369463   3.21e-02    2.66e-01      N
Norm of residual vector af preconditioning    0.0792521609928
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000357820
FSD    , D(norm sigma)=   0.0189821163
WamefSD, D(norm sigma)=   0.2910796722
WmnieSD, D(norm sigma)=   0.0245366312
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8809181230
 Fmj_DD, D(norm sigma)=   2.2081805683
WmnijDD, D(norm sigma)=   0.6926044581
WabefDD, D(norm sigma)=   0.5023811127
WmbejDD, D(norm sigma)=  -1.8705090130
WmnefDD XAF, D(norm sigma)=   0.0156844593
WmnefDD XLI, D(norm sigma)=   0.0003292942
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7642232043
The G Matrix

                0                  1        

    0   0.032136946339628 -0.277232843402531
    1  -0.249720396914726  2.439995032505957
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0509300818783
Norm of residual vector 0  after precondition    0.0509300818783
                     1   0.0037203251  -2.84e-02    5.09e-02      N
Norm of residual vector af preconditioning    0.0188988979997
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6865801953
FSD    , D(norm sigma)=   0.0016814144
WamefSD, D(norm sigma)=  -0.0451118137
WmnieSD, D(norm sigma)=   0.1276758641
WmaijDS, D(norm sigma)=   0.0462611951
WabejDS, D(norm sigma)=  -0.0207233343
WnmjeDS, D(norm sigma)=   0.0000945085
WbmfeDS, D(norm sigma)=  -0.0001133612
Fbe_FDD , D(norm sigma)=   0.5434875489
 Fmj_DD, D(norm sigma)=   1.4244961551
WmnijDD, D(norm sigma)=   0.4280945600
WabefDD, D(norm sigma)=   0.3341635775
WmbejDD, D(norm sigma)=  -1.3123341363
WmnefDD XAF, D(norm sigma)=   0.0028754744
WmnefDD XLI, D(norm sigma)=   0.0005498492
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.2176776970
The G Matrix

                0                  1                  2        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308
    1  -0.249720396914726  2.439995032505957  0.571221154352392
    2  -0.019712759145003  0.595722371663831  1.436515825686890
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177829696284
Norm of residual vector 0  after precondition    0.0177829696284
                     1   0.0027095438  -1.01e-03    1.78e-02      N
Norm of residual vector af preconditioning    0.0049589065637
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.6037455890
FSD    , D(norm sigma)=  -0.0019263919
WamefSD, D(norm sigma)=   0.1003946648
WmnieSD, D(norm sigma)=  -0.0557773296
WmaijDS, D(norm sigma)=   0.0413877942
WabejDS, D(norm sigma)=  -0.0162329980
WnmjeDS, D(norm sigma)=   0.0000671400
WbmfeDS, D(norm sigma)=  -0.0002343691
Fbe_FDD , D(norm sigma)=   1.0647939356
 Fmj_DD, D(norm sigma)=   1.7805299368
WmnijDD, D(norm sigma)=   0.4468965912
WabefDD, D(norm sigma)=   0.3490871756
WmbejDD, D(norm sigma)=  -1.3137986814
WmnefDD XAF, D(norm sigma)=   0.0015782342
WmnefDD XLI, D(norm sigma)=   0.0001459534
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   3.0006572447
The G Matrix

                0                  1                  2                  3        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0071360374639
Norm of residual vector 0  after precondition    0.0071360374639
                     1   0.0026382803  -7.13e-05    7.14e-03      N
Norm of residual vector af preconditioning    0.0010509228366
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.5812134459
FSD    , D(norm sigma)=  -0.0017431323
WamefSD, D(norm sigma)=   0.0295704860
WmnieSD, D(norm sigma)=   0.0009894277
WmaijDS, D(norm sigma)=   0.0125550926
WabejDS, D(norm sigma)=  -0.0064561455
WnmjeDS, D(norm sigma)=   0.0002922382
WbmfeDS, D(norm sigma)=  -0.0001606705
Fbe_FDD , D(norm sigma)=   3.5416357400
 Fmj_DD, D(norm sigma)=   4.0699722207
WmnijDD, D(norm sigma)=   0.6273174322
WabefDD, D(norm sigma)=   0.3136439764
WmbejDD, D(norm sigma)=  -1.1678739544
WmnefDD XAF, D(norm sigma)=   0.0009855722
WmnefDD XLI, D(norm sigma)=   0.0000017035
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0019434328
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0020186206921
Norm of residual vector 0  after precondition    0.0020186206921
                     1   0.0026456312   7.35e-06    2.02e-03      N
Norm of residual vector af preconditioning    0.0002892671208
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.9333753003
FSD    , D(norm sigma)=   0.0004739001
WamefSD, D(norm sigma)=   0.0041471522
WmnieSD, D(norm sigma)=   0.0668664959
WmaijDS, D(norm sigma)=   0.0064782471
WabejDS, D(norm sigma)=  -0.0009257219
WnmjeDS, D(norm sigma)=   0.0000110833
WbmfeDS, D(norm sigma)=  -0.0000348962
Fbe_FDD , D(norm sigma)=   5.1668907490
 Fmj_DD, D(norm sigma)=   6.8532096588
WmnijDD, D(norm sigma)=   0.9717084070
WabefDD, D(norm sigma)=   0.3238149868
WmbejDD, D(norm sigma)=  -1.2124753581
WmnefDD XAF, D(norm sigma)=   0.0001513181
WmnefDD XLI, D(norm sigma)=   0.0000682632
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.1137595857
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473

                5        

    0  -0.000982008033834
    1  -0.186300942135513
    2  -0.405017402664298
    3   0.844175849615559
    4   3.012890544675230
    5   5.819050051235024
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0005170799702
Norm of residual vector 0  after precondition    0.0005170799702
                     1   0.0026538730   8.24e-06    5.17e-04      N
Norm of residual vector af preconditioning    0.0000888941714
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   1.0988860116
FSD    , D(norm sigma)=   0.0003789941
WamefSD, D(norm sigma)=   0.0057975425
WmnieSD, D(norm sigma)=   0.0680215858
WmaijDS, D(norm sigma)=   0.0076056576
WabejDS, D(norm sigma)=  -0.0013858231
WnmjeDS, D(norm sigma)=   0.0000521638
WbmfeDS, D(norm sigma)=  -0.0000386494
Fbe_FDD , D(norm sigma)=   4.0789300600
 Fmj_DD, D(norm sigma)=   8.1627879506
WmnijDD, D(norm sigma)=   1.2644323159
WabefDD, D(norm sigma)=   0.2969202278
WmbejDD, D(norm sigma)=  -1.1612989968
WmnefDD XAF, D(norm sigma)=   0.0001590760
WmnefDD XLI, D(norm sigma)=   0.0000152946
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.8212634109
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473
    6   0.010073745944354 -0.167987760654620 -0.370588898742253  0.659590417295881  2.041900432347317

                5                  6        

    0  -0.000982008033834  0.016678347931989
    1  -0.186300942135513 -0.166785502013743
    2  -0.405017402664298 -0.360623824092365
    3   0.844175849615559  0.651237049805674
    4   3.012890544675230  2.044294012151532
    5   5.819050051235024  4.431560413735206
    6   4.432815639274708  5.758733708822986
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0002120864501
Norm of residual vector 0  after precondition    0.0002120864501
                     1   0.0026561692   2.30e-06    2.12e-04      N
Norm of residual vector af preconditioning    0.0000254712030
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   1.2666495914
FSD    , D(norm sigma)=   0.0002690330
WamefSD, D(norm sigma)=  -0.0016146082
WmnieSD, D(norm sigma)=   0.0874504481
WmaijDS, D(norm sigma)=   0.0075854741
WabejDS, D(norm sigma)=  -0.0008931917
WnmjeDS, D(norm sigma)=   0.0000092228
WbmfeDS, D(norm sigma)=  -0.0000242673
Fbe_FDD , D(norm sigma)=   2.6374028433
 Fmj_DD, D(norm sigma)=  12.1258212754
WmnijDD, D(norm sigma)=   1.8078883320
WabefDD, D(norm sigma)=   0.2579476678
WmbejDD, D(norm sigma)=  -1.2392157608
WmnefDD XAF, D(norm sigma)=   0.0001525012
WmnefDD XLI, D(norm sigma)=   0.0000493889
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  16.9494779500
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473
    6   0.010073745944354 -0.167987760654620 -0.370588898742253  0.659590417295881  2.041900432347317
    7  -0.012614458584456  0.168162632888350  0.238148914055150 -0.351966136517846 -1.215201031940680

                5                  6                  7        

    0  -0.000982008033834  0.016678347931989 -0.011189840889156
    1  -0.186300942135513 -0.166785502013743  0.172408373595998
    2  -0.405017402664298 -0.360623824092365  0.245033687008089
    3   0.844175849615559  0.651237049805674 -0.356803755771560
    4   3.012890544675230  2.044294012151532 -1.216809919175069
    5   5.819050051235024  4.431560413735206 -2.785916599887156
    6   4.432815639274708  5.758733708822986 -4.622062413322550
    7  -2.787605069661783 -4.624591884906348  7.969076831120828
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000458045884
Norm of residual vector 0  after precondition    0.0000458045884
                     1   0.0026565825   4.13e-07    4.58e-05      N
Norm of residual vector af preconditioning    0.0000081900743
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   1.1681500010
FSD    , D(norm sigma)=   0.0005353402
WamefSD, D(norm sigma)=  -0.0009289152
WmnieSD, D(norm sigma)=   0.0741888051
WmaijDS, D(norm sigma)=   0.0071655164
WabejDS, D(norm sigma)=  -0.0009009703
WnmjeDS, D(norm sigma)=  -0.0000112773
WbmfeDS, D(norm sigma)=  -0.0000203229
Fbe_FDD , D(norm sigma)=   2.6760036792
 Fmj_DD, D(norm sigma)=  14.0347140468
WmnijDD, D(norm sigma)=   1.9547359415
WabefDD, D(norm sigma)=   0.2475639710
WmbejDD, D(norm sigma)=  -1.3256235141
WmnefDD XAF, D(norm sigma)=   0.0000478578
WmnefDD XLI, D(norm sigma)=   0.0000066813
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  18.8356268404
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473
    6   0.010073745944354 -0.167987760654620 -0.370588898742253  0.659590417295881  2.041900432347317
    7  -0.012614458584456  0.168162632888350  0.238148914055150 -0.351966136517846 -1.215201031940680
    8  -0.002338850049142  0.052737248013168  0.122984633576646 -0.027340851577419  0.499518761339263

                5                  6                  7                  8        

    0  -0.000982008033834  0.016678347931989 -0.011189840889156 -0.005244622392932
    1  -0.186300942135513 -0.166785502013743  0.172408373595998  0.057212870052529
    2  -0.405017402664298 -0.360623824092365  0.245033687008089  0.121375692429125
    3   0.844175849615559  0.651237049805674 -0.356803755771560 -0.027470329979259
    4   3.012890544675230  2.044294012151532 -1.216809919175069  0.495728078960218
    5   5.819050051235024  4.431560413735206 -2.785916599887156  1.747594195824894
    6   4.432815639274708  5.758733708822986 -4.622062413322550  3.322142460025446
    7  -2.787605069661783 -4.624591884906348  7.969076831120828 -7.174770452930903
    8   1.746102166927701  3.319427764835222 -7.177362839996352  9.773253970079875
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000119356386
Norm of residual vector 0  after precondition    0.0000119356386
                     1   0.0026566518   6.93e-08    1.19e-05      N
Norm of residual vector af preconditioning    0.0000024495760
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.7925262047
FSD    , D(norm sigma)=   0.0002726637
WamefSD, D(norm sigma)=   0.0002681827
WmnieSD, D(norm sigma)=   0.0632150882
WmaijDS, D(norm sigma)=   0.0060770279
WabejDS, D(norm sigma)=  -0.0016463234
WnmjeDS, D(norm sigma)=   0.0000129764
WbmfeDS, D(norm sigma)=  -0.0000244544
Fbe_FDD , D(norm sigma)=   3.1311009402
 Fmj_DD, D(norm sigma)=  13.5250623775
WmnijDD, D(norm sigma)=   1.8999764855
WabefDD, D(norm sigma)=   0.2441561466
WmbejDD, D(norm sigma)=  -1.3235423710
WmnefDD XAF, D(norm sigma)=   0.0000648090
WmnefDD XLI, D(norm sigma)=   0.0000183069
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.3375380606
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473
    6   0.010073745944354 -0.167987760654620 -0.370588898742253  0.659590417295881  2.041900432347317
    7  -0.012614458584456  0.168162632888350  0.238148914055150 -0.351966136517846 -1.215201031940680
    8  -0.002338850049142  0.052737248013168  0.122984633576646 -0.027340851577419  0.499518761339263
    9  -0.008854765128433  0.123281424961588  0.171665620711340 -0.083523028610176  0.320630480260773

                5                  6                  7                  8                  9        

    0  -0.000982008033834  0.016678347931989 -0.011189840889156 -0.005244622392932 -0.001749892343003
    1  -0.186300942135513 -0.166785502013743  0.172408373595998  0.057212870052529  0.124791243184771
    2  -0.405017402664298 -0.360623824092365  0.245033687008089  0.121375692429125  0.173206467461067
    3   0.844175849615559  0.651237049805674 -0.356803755771560 -0.027470329979259 -0.083444417235141
    4   3.012890544675230  2.044294012151532 -1.216809919175069  0.495728078960218  0.319448442298602
    5   5.819050051235024  4.431560413735206 -2.785916599887156  1.747594195824894  1.414595333778776
    6   4.432815639274708  5.758733708822986 -4.622062413322550  3.322142460025446  2.873928536228353
    7  -2.787605069661783 -4.624591884906348  7.969076831120828 -7.174770452930903 -5.747981994471082
    8   1.746102166927701  3.319427764835222 -7.177362839996352  9.773253970079875  8.235240837592903
    9   1.413697436969869  2.871911217418810 -5.747820832514746  8.234622807207487  9.462601847953804
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000043959085
Norm of residual vector 0  after precondition    0.0000043959085
                     1   0.0026566254  -2.64e-08    4.40e-06      N
Norm of residual vector af preconditioning    0.0000007562425
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.4931601904
FSD    , D(norm sigma)=   0.0008641861
WamefSD, D(norm sigma)=  -0.0003800111
WmnieSD, D(norm sigma)=   0.0666774537
WmaijDS, D(norm sigma)=   0.0081373235
WabejDS, D(norm sigma)=  -0.0013439106
WnmjeDS, D(norm sigma)=   0.0000594152
WbmfeDS, D(norm sigma)=  -0.0000267710
Fbe_FDD , D(norm sigma)=   3.1447706710
 Fmj_DD, D(norm sigma)=  14.1089574797
WmnijDD, D(norm sigma)=   2.0315361719
WabefDD, D(norm sigma)=   0.2397261727
WmbejDD, D(norm sigma)=  -1.2756855959
WmnefDD XAF, D(norm sigma)=   0.0000617236
WmnefDD XLI, D(norm sigma)=   0.0000055748
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  18.8165200741
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473
    6   0.010073745944354 -0.167987760654620 -0.370588898742253  0.659590417295881  2.041900432347317
    7  -0.012614458584456  0.168162632888350  0.238148914055150 -0.351966136517846 -1.215201031940680
    8  -0.002338850049142  0.052737248013168  0.122984633576646 -0.027340851577419  0.499518761339263
    9  -0.008854765128433  0.123281424961588  0.171665620711340 -0.083523028610176  0.320630480260773
   10  -0.000666059791594  0.026740748363175  0.115051561723246 -0.267693341698851 -0.942106712807993

                5                  6                  7                  8                  9        

    0  -0.000982008033834  0.016678347931989 -0.011189840889156 -0.005244622392932 -0.001749892343003
    1  -0.186300942135513 -0.166785502013743  0.172408373595998  0.057212870052529  0.124791243184771
    2  -0.405017402664298 -0.360623824092365  0.245033687008089  0.121375692429125  0.173206467461067
    3   0.844175849615559  0.651237049805674 -0.356803755771560 -0.027470329979259 -0.083444417235141
    4   3.012890544675230  2.044294012151532 -1.216809919175069  0.495728078960218  0.319448442298602
    5   5.819050051235024  4.431560413735206 -2.785916599887156  1.747594195824894  1.414595333778776
    6   4.432815639274708  5.758733708822986 -4.622062413322550  3.322142460025446  2.873928536228353
    7  -2.787605069661783 -4.624591884906348  7.969076831120828 -7.174770452930903 -5.747981994471082
    8   1.746102166927701  3.319427764835222 -7.177362839996352  9.773253970079875  8.235240837592903
    9   1.413697436969869  2.871911217418810 -5.747820832514746  8.234622807207487  9.462601847953804
   10  -2.339595086934056 -3.471765060359101  5.684464940806390 -6.967163152962709 -7.923341457158846

               10        

    0   0.010772630640711
    1   0.032504667369789
    2   0.116544503774686
    3  -0.268528231999102
    4  -0.944633256213433
    5  -2.338218594809945
    6  -3.469380197309287
    7   5.685608551633012
    8  -6.968303924987199
    9  -7.922588442062183
   10   9.540444052278129
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000013927669
Norm of residual vector 0  after precondition    0.0000013927669
                     1   0.0026566075  -1.79e-08    1.39e-06      N
Norm of residual vector af preconditioning    0.0000002175881
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   0.2308219027
FSD    , D(norm sigma)=   0.0005498872
WamefSD, D(norm sigma)=   0.0189095027
WmnieSD, D(norm sigma)=   0.0193764719
WmaijDS, D(norm sigma)=   0.0115534047
WabejDS, D(norm sigma)=  -0.0030219470
WnmjeDS, D(norm sigma)=   0.0000903971
WbmfeDS, D(norm sigma)=  -0.0001358975
Fbe_FDD , D(norm sigma)=   3.4278135642
 Fmj_DD, D(norm sigma)=  11.1173751426
WmnijDD, D(norm sigma)=   1.6306432907
WabefDD, D(norm sigma)=   0.2392138094
WmbejDD, D(norm sigma)=  -1.1216990668
WmnefDD XAF, D(norm sigma)=   0.0000825325
WmnefDD XLI, D(norm sigma)=   0.0000105783
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=  15.5715835727
The G Matrix

                0                  1                  2                  3                  4        

    0   0.032136946339628 -0.277232843402531 -0.032949645856308 -0.013769892113464  0.019222752636886
    1  -0.249720396914726  2.439995032505957  0.571221154352392  0.126360518754226 -0.141409555379423
    2  -0.019712759145003  0.595722371663831  1.436515825686890 -0.284833553084142 -0.341371936818094
    3  -0.009072685870902  0.106195405086671 -0.289124249688154  1.462684574597453  0.980818175614901
    4   0.008756458791573 -0.139449971728265 -0.327757566346287  0.969280377512457  3.361862907725457
    5   0.011629940541405 -0.186426856594836 -0.411668965653017  0.849528201386092  3.013070329403473
    6   0.010073745944354 -0.167987760654620 -0.370588898742253  0.659590417295881  2.041900432347317
    7  -0.012614458584456  0.168162632888350  0.238148914055150 -0.351966136517846 -1.215201031940680
    8  -0.002338850049142  0.052737248013168  0.122984633576646 -0.027340851577419  0.499518761339263
    9  -0.008854765128433  0.123281424961588  0.171665620711340 -0.083523028610176  0.320630480260773
   10  -0.000666059791594  0.026740748363175  0.115051561723246 -0.267693341698851 -0.942106712807993
   11   0.007046867280622 -0.106990360438034 -0.205293331604141  0.405943067271393  1.475720269062997

                5                  6                  7                  8                  9        

    0  -0.000982008033834  0.016678347931989 -0.011189840889156 -0.005244622392932 -0.001749892343003
    1  -0.186300942135513 -0.166785502013743  0.172408373595998  0.057212870052529  0.124791243184771
    2  -0.405017402664298 -0.360623824092365  0.245033687008089  0.121375692429125  0.173206467461067
    3   0.844175849615559  0.651237049805674 -0.356803755771560 -0.027470329979259 -0.083444417235141
    4   3.012890544675230  2.044294012151532 -1.216809919175069  0.495728078960218  0.319448442298602
    5   5.819050051235024  4.431560413735206 -2.785916599887156  1.747594195824894  1.414595333778776
    6   4.432815639274708  5.758733708822986 -4.622062413322550  3.322142460025446  2.873928536228353
    7  -2.787605069661783 -4.624591884906348  7.969076831120828 -7.174770452930903 -5.747981994471082
    8   1.746102166927701  3.319427764835222 -7.177362839996352  9.773253970079875  8.235240837592903
    9   1.413697436969869  2.871911217418810 -5.747820832514746  8.234622807207487  9.462601847953804
   10  -2.339595086934056 -3.471765060359101  5.684464940806390 -6.967163152962709 -7.923341457158846
   11   2.712955318632375  3.287991504703250 -4.250399486372089  4.582402790878496  4.704036381620467

               10                 11        

    0   0.010772630640711  0.021435010856968
    1   0.032504667369789 -0.105711228582000
    2   0.116544503774686 -0.201919995985092
    3  -0.268528231999102  0.401780036584745
    4  -0.944633256213433  1.476769877396367
    5  -2.338218594809945  2.712345811840392
    6  -3.469380197309287  3.289388060783951
    7   5.685608551633012 -4.252358170549018
    8  -6.968303924987199  4.582018207785548
    9  -7.922588442062183  4.703559962564086
   10   9.540444052278129 -6.127254026754028
   11  -6.126701420399663  6.670613877283615
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003853322
Norm of residual vector 0  after precondition    0.0000003853322
                     1   0.0026566007  -6.81e-09    3.85e-07      Y
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932863  -0.0002336  -0.0083474  -0.0570702   0.0358506  -0.0334494  -0.0078847   0.0398263   0.0907046   0.0003200
    2  -0.1102363   0.0098399   0.1471939   0.2129646  -0.2070433   0.1830027   0.0950259  -0.3659762  -0.8327384  -0.0076008
    3   0.0337098  -0.0365346  -0.2664922  -0.3835600   0.6734004  -0.4172716  -0.1192737  -0.1541418  -0.3620581   0.0162212
    4   0.0095059  -0.1090590  -0.5268474  -0.5057429  -0.1474443   0.5034208   0.3844465   0.1345760  -0.0866706  -0.0476318
    5  -0.0017904   0.2043919   0.4439564   0.0194850   0.3147620  -0.0380771   0.5016861   0.4246583  -0.1596127  -0.0971553
    6   0.0004867  -0.3367508  -0.3687081   0.3269204  -0.1343651  -0.2596551  -0.2586759   0.2279762  -0.1705481  -0.0088661
    7  -0.0001650   0.4369218   0.2025450  -0.3979459  -0.0820419   0.1572579  -0.4478487  -0.2295043   0.0158898   0.2134749
    8  -0.0000421   0.4367379  -0.1038403  -0.1612632  -0.3093236  -0.2227699  -0.2251217   0.3439385  -0.1887367  -0.5041742
    9  -0.0000137   0.4619984  -0.2962314   0.0951993  -0.2321909  -0.3216973   0.2651437   0.1485484  -0.0582315   0.3921492
   10   0.0000043  -0.4030694   0.3313056  -0.3248355  -0.1587122   0.0059533  -0.2468215   0.4279907  -0.1864742  -0.0539816
   11   0.0000012  -0.2486202   0.2031047  -0.3284557  -0.3539956  -0.3902769   0.1911301  -0.0224012  -0.0291658   0.4934572
   12   0.0000003  -0.1101692   0.0778453  -0.1854926  -0.2380835  -0.3725256   0.3021248  -0.4621543   0.1739843  -0.5365951

          11          12

    1  -0.0034731   0.0002851
    2   0.0459744  -0.0038101
    3   0.0844305  -0.0083459
    4  -0.1498409   0.0216325
    5  -0.4139912   0.0865855
    6  -0.6074236   0.1909124
    7  -0.4513200   0.2666174
    8   0.0635886  -0.4015701
    9   0.2682561   0.4566266
   10   0.3387752   0.4442759
   11  -0.1455368  -0.4529622
   12  -0.1108927   0.3348076
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932863  -0.0055974  -0.0146622  -0.0599440   0.0298414   0.0324981   0.0159801  -0.0963783   0.0069633   0.0033227
    2  -0.1102363  -0.0117160   0.1598570   0.2462406  -0.1757209  -0.2228635  -0.1081757   0.8917850  -0.0510362  -0.0460347
    3   0.0337098   0.0451572  -0.2784356  -0.5177691   0.6500644   0.2887551  -0.0905653   0.3915463   0.0073840  -0.0846108
    4   0.0095059   0.1064451  -0.5726946  -0.4282563  -0.3705772  -0.4898387   0.2875853   0.0505125  -0.0989037   0.1510017
    5  -0.0017903  -0.2029781   0.4532750  -0.1073162   0.2864621  -0.1534373   0.6213545   0.0555187  -0.2258438   0.4184273
    6   0.0004867   0.3717469  -0.3218920   0.3669547  -0.0035228   0.3983516   0.0135951   0.0840186  -0.1713593   0.6209265
    7  -0.0001650  -0.4615271   0.1435699  -0.3722640  -0.2485406   0.1010081  -0.4727130   0.0232935   0.1622310   0.4720833
    8  -0.0000421  -0.4632292  -0.1586718  -0.0138596  -0.2516112   0.4082798   0.0968929   0.0486798  -0.5669479  -0.0955126
    9  -0.0000137  -0.4657244  -0.3226295   0.2435352  -0.0272707   0.1861221   0.3944912   0.0802066   0.3507515  -0.2356818
   10   0.0000043   0.3706396   0.3053953  -0.3331268  -0.3515961   0.3412990   0.1409794   0.0453524  -0.2534205  -0.3160688
   11   0.0000010   0.1587589   0.1284812  -0.1704585  -0.2771342   0.3401556   0.3201947   0.1342647   0.6100357   0.1408809

          11

    1  -0.0000982
    2   0.0031828
    3   0.0073475
    4  -0.0206603
    5  -0.0849982
    6  -0.1946480
    7  -0.2789757
    8   0.4302875
    9  -0.4930765
   10  -0.4766607
   11   0.4702040
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932863  -0.9932863  -0.0002336  -0.0083474  -0.0570702   0.0358506  -0.0334494  -0.0078847   0.0398263   0.0907046
    2  -0.1102363  -0.1102363   0.0098399   0.1471939   0.2129646  -0.2070433   0.1830027   0.0950259  -0.3659762  -0.8327384
    3   0.0337098   0.0337098  -0.0365346  -0.2664922  -0.3835600   0.6734004  -0.4172716  -0.1192737  -0.1541418  -0.3620581
    4   0.0095059   0.0095059  -0.1090590  -0.5268474  -0.5057429  -0.1474443   0.5034208   0.3844465   0.1345760  -0.0866706
    5  -0.0017904  -0.0017903   0.2043919   0.4439564   0.0194850   0.3147620  -0.0380771   0.5016861   0.4246583  -0.1596127
    6   0.0004867   0.0004867  -0.3367508  -0.3687081   0.3269204  -0.1343651  -0.2596551  -0.2586759   0.2279762  -0.1705481
    7  -0.0001650  -0.0001650   0.4369218   0.2025450  -0.3979459  -0.0820419   0.1572579  -0.4478487  -0.2295043   0.0158898
    8  -0.0000421  -0.0000421   0.4367379  -0.1038403  -0.1612632  -0.3093236  -0.2227699  -0.2251217   0.3439385  -0.1887367
    9  -0.0000137  -0.0000137   0.4619984  -0.2962314   0.0951993  -0.2321909  -0.3216973   0.2651437   0.1485484  -0.0582315
   10   0.0000043   0.0000043  -0.4030694   0.3313056  -0.3248355  -0.1587122   0.0059533  -0.2468215   0.4279907  -0.1864742
   11   0.0000012   0.0000010  -0.2486202   0.2031047  -0.3284557  -0.3539956  -0.3902769   0.1911301  -0.0224012  -0.0291658
   12   0.0000003   0.0000000  -0.1101692   0.0778453  -0.1854926  -0.2380835  -0.3725256   0.3021248  -0.4621543   0.1739843

          11          12          13          14          15          16          17          18          19          20

    1   0.0003200  -0.0034731   0.0002851  -0.0055974  -0.0146622  -0.0599440   0.0298414   0.0324981   0.0159801  -0.0963783
    2  -0.0076008   0.0459744  -0.0038101  -0.0117160   0.1598570   0.2462406  -0.1757209  -0.2228635  -0.1081757   0.8917850
    3   0.0162212   0.0844305  -0.0083459   0.0451572  -0.2784356  -0.5177691   0.6500644   0.2887551  -0.0905653   0.3915463
    4  -0.0476318  -0.1498409   0.0216325   0.1064451  -0.5726946  -0.4282563  -0.3705772  -0.4898387   0.2875853   0.0505125
    5  -0.0971553  -0.4139912   0.0865855  -0.2029781   0.4532750  -0.1073162   0.2864621  -0.1534373   0.6213545   0.0555187
    6  -0.0088661  -0.6074236   0.1909124   0.3717469  -0.3218920   0.3669547  -0.0035228   0.3983516   0.0135951   0.0840186
    7   0.2134749  -0.4513200   0.2666174  -0.4615271   0.1435699  -0.3722640  -0.2485406   0.1010081  -0.4727130   0.0232935
    8  -0.5041742   0.0635886  -0.4015701  -0.4632292  -0.1586718  -0.0138596  -0.2516112   0.4082798   0.0968929   0.0486798
    9   0.3921492   0.2682561   0.4566266  -0.4657244  -0.3226295   0.2435352  -0.0272707   0.1861221   0.3944912   0.0802066
   10  -0.0539816   0.3387752   0.4442759   0.3706396   0.3053953  -0.3331268  -0.3515961   0.3412990   0.1409794   0.0453524
   11   0.4934572  -0.1455368  -0.4529622   0.1587589   0.1284812  -0.1704585  -0.2771342   0.3401556   0.3201947   0.1342647
   12  -0.5365951  -0.1108927   0.3348076   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0069633   0.0033227  -0.0000982
    2  -0.0510362  -0.0460347   0.0031828
    3   0.0073840  -0.0846108   0.0073475
    4  -0.0989037   0.1510017  -0.0206603
    5  -0.2258438   0.4184273  -0.0849982
    6  -0.1713593   0.6209265  -0.1946480
    7   0.1622310   0.4720833  -0.2789757
    8  -0.5669479  -0.0955126   0.4302875
    9   0.3507515  -0.2356818  -0.4930765
   10  -0.2534205  -0.3160688  -0.4766607
   11   0.6100357   0.1408809   0.4702040
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.002656600694298  0.017851161009908
    1   0.000000000000510  1.535264422763154
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003853334
Norm of residual vector 0  after precondition    0.0000003853334
                     1   0.0026566007  -2.51e-15    3.85e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2

    1  -1.0000000  -0.0116468
    2   0.0000000  -0.9999322
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932863  -0.0002336  -0.0083474  -0.0570702   0.0358506  -0.0334494  -0.0078847   0.0398263   0.0907046   0.0003200
    2  -0.1102363   0.0098399   0.1471939   0.2129646  -0.2070433   0.1830027   0.0950259  -0.3659762  -0.8327384  -0.0076008
    3   0.0337098  -0.0365346  -0.2664922  -0.3835600   0.6734004  -0.4172716  -0.1192737  -0.1541418  -0.3620581   0.0162212
    4   0.0095059  -0.1090590  -0.5268474  -0.5057429  -0.1474443   0.5034208   0.3844465   0.1345760  -0.0866706  -0.0476318
    5  -0.0017904   0.2043919   0.4439564   0.0194850   0.3147620  -0.0380771   0.5016861   0.4246583  -0.1596127  -0.0971553
    6   0.0004867  -0.3367508  -0.3687081   0.3269204  -0.1343651  -0.2596551  -0.2586759   0.2279762  -0.1705481  -0.0088661
    7  -0.0001650   0.4369218   0.2025450  -0.3979459  -0.0820419   0.1572579  -0.4478487  -0.2295043   0.0158898   0.2134749
    8  -0.0000421   0.4367379  -0.1038403  -0.1612632  -0.3093236  -0.2227699  -0.2251217   0.3439385  -0.1887367  -0.5041742
    9  -0.0000137   0.4619984  -0.2962314   0.0951993  -0.2321909  -0.3216973   0.2651437   0.1485484  -0.0582315   0.3921492
   10   0.0000043  -0.4030694   0.3313056  -0.3248355  -0.1587122   0.0059533  -0.2468215   0.4279907  -0.1864742  -0.0539816
   11   0.0000012  -0.2486202   0.2031047  -0.3284557  -0.3539956  -0.3902769   0.1911301  -0.0224012  -0.0291658   0.4934572
   12   0.0000003  -0.1101692   0.0778453  -0.1854926  -0.2380835  -0.3725256   0.3021248  -0.4621543   0.1739843  -0.5365951

          11          12

    1  -0.0034731   0.0002851
    2   0.0459744  -0.0038101
    3   0.0844305  -0.0083459
    4  -0.1498409   0.0216325
    5  -0.4139912   0.0865855
    6  -0.6074236   0.1909124
    7  -0.4513200   0.2666174
    8   0.0635886  -0.4015701
    9   0.2682561   0.4566266
   10   0.3387752   0.4442759
   11  -0.1455368  -0.4529622
   12  -0.1108927   0.3348076
alpha_tot

           1           2

    1  -1.0000000  -0.0116468
    2   0.0000000  -0.9999322

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6966861188
<R|R> =   1.0000000000000000
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.072      583.1   0.0026566007   -75.6966861188

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0195803407
	          3   1         0.0090153698
	          1   5        -0.0016269135
	          3   0        -0.0011633690
	          3   3        -0.0009812946
	Ria beta
	          2   6         0.9913465171
	          2   5        -0.0604834503
	          1   6         0.0074030670
	          1   5        -0.0004063699
	          0   5        -0.0001227177
	RIJAB alpha
	  1   2   0   5         0.0006285246
	  1   2   5   0        -0.0006285246
	  2   1   0   5        -0.0006285246
	  2   1   5   0         0.0006285246
	  1   2   2   5        -0.0003808791
	Rijab beta
	  4   2   8   5         0.0196536011
	  4   2   7   5        -0.0195921223
	  2   1   5   3        -0.0116429372
	  2   1   5   0        -0.0106988409
	  4   1   9   6        -0.0030801703
	RIjAb alpha,beta
	  3   2   5   5        -0.0489979603
	  2   1   0   6         0.0375530177
	  2   2   1   5         0.0370638044
	  3   2   5   6        -0.0304903294
	  4   2   8   5         0.0276389969

	Total # of sigma evaluations: 12
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008

user time   =       0.16 seconds =       0.00 minutes
system time =       0.15 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.700260444469698
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.590836210159466
	Reference energy    (CC_INFO) =  -75.590836210159495
	CCSD energy         (CC_INFO) =   -0.108506509306074
	Total CCSD energy   (CC_INFO) =  -75.699342719465562

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0026566007   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997641137987658    2.178e-02
	   2         0.997610898914217    1.031e-02
	   3         0.998105252602487    4.092e-03
	   4         0.998223306415963    9.108e-04
	   5         0.998233473962948    1.633e-04
	   6         0.998237288385725    3.760e-05
	   7         0.998238682103468    1.173e-05
	   8         0.998239024899655    3.769e-06
	   9         0.998239061858512    1.118e-06
	  10         0.998239045354932    3.704e-07
	  11         0.998239031954374    1.277e-07
	  12         0.998239032734268    3.440e-08

	Initial  <L|R>  =        0.9972221035
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9862025207
	L2 * R2 =        0.0137974793
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001019761996871

	Largest LIA Amplitudes:
	          2   0        -0.0201286115
	          3   6         0.0094695031
	          1   0        -0.0016064316
	          3   5        -0.0013266394
	          3   0        -0.0010887562
	          3   0        -0.0006093086
	          0   0        -0.0001031075
	          3   0         0.0000040531

	Largest Lia Amplitudes:
	          2   1         0.9904884171
	          2   0        -0.0618505322
	          1   1         0.0079846265
	          1   0        -0.0003429247
	          0   0        -0.0001267073
	          0   1        -0.0001049333

	Largest LIJAB Amplitudes:
	  3   2   3   0        -0.0003521268
	  4   2   7   5        -0.0003222802
	  4   2   8   5         0.0003070850
	  2   1   5   3        -0.0002845375
	  3   2   1   0        -0.0002275185
	  4   3   7   0        -0.0001924202
	  2   1   5   0         0.0001884436
	  2   1   5   2        -0.0001765094
	  3   2   2   0         0.0001720291
	  4   1   7   5        -0.0001352697

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0248501945
	  4   2   8   5         0.0245726118
	  2   1   6   0        -0.0230781958
	  2   1   5   3        -0.0142210348
	  2   1   5   0        -0.0141098098
	  4   2   7   6        -0.0116477590
	  2   1   6   2         0.0097946312
	  4   2   8   6         0.0077390457
	  2   1   6   3        -0.0072884969
	  4   2   9   6         0.0036835037

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0527395612
	  2   2   1   5         0.0417529674
	  2   1   0   6         0.0342815916
	  2   2   1   6        -0.0326264790
	  4   2   8   5         0.0322764717
	  4   2   7   5        -0.0302875948
	  3   2   5   6        -0.0267356855
	  1   2   3   5        -0.0261771400
	  1   2   0   5        -0.0245338104
	  2   4   7   6         0.0194564365

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.700260444469698
	SCF energy          (chkpt)   =  -75.590836210159466
	Reference energy    (file100) =  -75.590836210159495
	CCSD energy         (CC_INFO) =   -0.108506509306074
	Total CCSD energy   (CC_INFO) =  -75.699342719465562

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0026566007   0.00000000

energy:    0.0026566007
XIA amplitudes: norm=   0.062888572345043 dot=   0.003954972531598
X1 amplitudes:  norm=   0.076216563199859 dot=   0.005808964505998
Norm of Xi:    1.399075726841440
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.700260444469698
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.590836210159466
	Reference energy    (CC_INFO) =  -75.590836210159495
	CCSD energy         (CC_INFO) =   -0.108506509306074
	Total CCSD energy   (CC_INFO) =  -75.699342719465562
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113188947803157    0.000e+00
	   1         0.147702737393973    5.478e-02
	   2         0.157665501841464    1.460e-02
	   3         0.159764520187575    3.416e-03
	   4         0.159935866379070    7.572e-04
	   5         0.159934676780715    2.188e-04
	   6         0.159931891246498    9.435e-05
	   7         0.159931388532823    3.298e-05
	   8         0.159932336971926    1.229e-05
	   9         0.159932853456509    5.147e-06
	  10         0.159932766991177    1.524e-06
	  11         0.159932687592150    3.895e-07
	  12         0.159932695302010    1.143e-07
	  13         0.159932699583642    3.454e-08

	Largest LIA Amplitudes:
	          2   1        -0.0323993368
	          3   5        -0.0320584854
	          4   8        -0.0121888370
	          1   0         0.0117809705
	          1   3         0.0087986952
	          4   7         0.0087744862
	          1   2        -0.0062955560
	          1   1        -0.0030480458
	          2   0         0.0026386071
	          2   2         0.0025111097

	Largest Lia Amplitudes:
	          1   0        -0.0289666981
	          4   7        -0.0164299189
	          1   2         0.0121095552
	          4   9         0.0087973585
	          2   1        -0.0065879504
	          4   8         0.0054314492
	          1   3        -0.0048228954
	          1   1         0.0023450587
	          2   2         0.0006423104
	          2   0        -0.0005879519

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0272493432
	  4   3   8   5         0.0202380293
	  4   2   8   1        -0.0193987677
	  4   3   7   5        -0.0188513202
	  4   2   7   1         0.0182070252
	  3   1   5   3        -0.0127399034
	  2   1   3   1        -0.0119947821
	  3   1   5   0        -0.0106115175
	  2   1   1   0         0.0100051642
	  4   1   8   3         0.0096616340

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0102735027
	  4   1   8   3         0.0087279194
	  4   1   8   0         0.0081322385
	  4   1   7   3        -0.0073987847
	  4   2   7   1        -0.0056396021
	  4   2   8   1         0.0050333647
	  2   1   1   0        -0.0040074536
	  4   1   7   2         0.0033611051
	  2   1   3   1         0.0026313306
	  4   1   8   2        -0.0017949970

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0340466320
	  4   4   8   8        -0.0323744023
	  4   4   7   7        -0.0294191726
	  4   4   8   7         0.0276372084
	  4   4   7   8         0.0269920581
	  3   4   5   8         0.0260564583
	  2   4   1   8        -0.0260227234
	  2   4   1   7         0.0248992748
	  3   4   5   7        -0.0243639942
	  4   4   2   2        -0.0235979241

	Iterations converged.

Norm of Zeta:    0.159932699583642
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008

user time   =       0.11 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:15 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.700260444469698
	SCF energy          (chkpt)   =  -75.590836210159466
	Reference energy    (file100) =  -75.590836210159495
	CCSD energy         (CC_INFO) =   -0.108506509306074
	Total CCSD energy   (CC_INFO) =  -75.699342719465562

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0026566007   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.796321389025708
	IJKL energy                =    0.028349412342807
	IJKA energy                =   -0.011656315130450
	IJAB energy                =   -0.152743139716179
	IBJA energy                =   -0.741755620759206
	CIAB energy                =   -0.047707752435818
	ABCD energy                =    0.023342115544360
	Total two-electron energy  =   -0.902171300154485
	Total EOM CCSD correlation energy        =   -0.105849911128777
	CCSD correlation + EOM excitation energy =   -0.105849908611782
	Total EOM CCSD energy                    =  -75.696686121288266

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.626868794781373
	Kinetic energy (corr)  =   -0.047288979481238
	Kinetic energy (total) =   75.579579815300136
	-V/T (ref)             =    1.999523547844885
	-V/T (corr)            =   -1.294541148834131
	-V/T (total)           =    2.001584593410787

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.266786196840928
	IJKL energy                =   -6.643807296587680
	IJKA energy                =   -0.031738945843432
	IJAB energy                =   -0.152743139716179
	IBJA energy                =    6.480018911068832
	CIAB energy                =   -0.047707752435818
	ABCD energy                =    0.023342115544360
	Total two-electron energy  =   -0.372636107969915
	Total EOM CCSD correlation energy        =   -0.105849911128988
	CCSD correlation + EOM excitation energy =   -0.105849908611782
	Total EOM CCSD energy                    =  -75.696686121288479

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.266786196840928
	IJKL energy                =   -6.643807296587680
	IJKA energy                =   -0.031738945843432
	IJAB energy                =   -0.347016087606310
	IBJA energy                =    6.674291858958960
	CIAB energy                =   -0.047707752435818
	ABCD energy                =    0.023342115544360
	Total two-electron energy  =   -0.372636107969920
	Total EOM CCSD correlation energy        =   -0.105849911128992
	CCSD correlation + EOM excitation energy =   -0.105849908611782
	Total EOM CCSD energy                    =  -75.696686121288494
******************************************************************************
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user time   =       0.08 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217466
     2      2          0        0.86244931
     2      3          0        0.95005541
     2      4          0        0.84854483
     2      5          1        1.46591113
     2      6          1        1.10560530
     2      7          1        0.78277543
     2      8          1        0.53274620
     2      9          1        0.35812687
     2     10          1        0.21407366
     3     11          0        0.36464569
     3     12          0        0.00912292
     1     13          0        0.36464569
     1     14          0        0.00912292


 -Atomic bond populations :

           1           2           3

    1   0.1515632   0.2197366  -0.0021165
    2   0.2197366   6.6196095   0.2197366
    3  -0.0021165   0.2197366   0.1515632


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.373769        +0.626231
       2            8.252463        -0.252463
       3            0.373769        +0.626231


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -7.42734128e-46 C*m  =  -0.00000000 a.u.
    mu(Z)  =   0.48954 D  =   1.63291646e-30 C*m  =   0.19259820 a.u.
    |mu|   =   0.48954 D  =   1.63291646e-30 C*m  =   0.19259820 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8859637627          0.1800193747
    2      8            0.0000000000          0.0000000000         -0.0226857144
    3      1            0.0000000000          1.8859637627          0.1800193747


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46383691     0.00000000   -0.08496584    0.00363093
       2      -21.81591552     0.00000000   -0.00000000   -0.01678412
       3       -0.46383691     0.00000000    0.08496584    0.00363093


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.97692319           -1.58990714           -1.05047615
       2          -1233.05237862        -1237.00486875        -1238.25395605
       3             -0.97692319           -1.58990714           -1.05047615

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.32146975
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.32146975


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22884564           -0.38413831            0.15529267
       2              3.05135586           -0.90113428           -2.15022157
       3              0.22884564           -0.38413831            0.15529267

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.32146975
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.32146975


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28785610
       2            295.09802927
       3              0.28785610


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249845095920557
    One-electron Darwin term     :   0.197520778810937
    Total one-electron MVD terms :   -0.052324317109620

******************************************************************************
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******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.7002604445
	Total SCF Energy            =       -75.5908362102

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.001306123039     0.002159920845
       2        0.000000000000     0.000000000000    -0.004319841689
       3        0.000000000000    -0.001306123039     0.002159920845

******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8859637627   0.1800193747
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0226857144
  1.0     1.00782503   0.0000000000   1.8859637627   0.1800193747
                       0.0000000000   0.0013061230   0.0021599208
                       0.0000000000   0.0000000000  -0.0043198417
                       0.0000000000  -0.0013061230   0.0021599208

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00375714)
    (2 2 3) (1.00375714)
Bends
    (3 1 2 3) (167.73069663)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6966861188

Taking geometry step number 5

BuB^t Determinant: 2.455572e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 4 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00375714    0.00879749    0.00171494    1.00547208
 2    1.00375714    0.00879749    0.00171494    1.00547208
 3    2.92745291    0.01891383    0.12523847    3.05269138
   MAX force:    0.0189138340   RMS force:    0.0130706401

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.026489041682  0.001617163263
    3  0.000927634934  0.000000424090
    4  0.000000155473  0.000000000000
    5  0.000000000000  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8981898906   0.0749822407
  8.0   0.0000000000   0.0000000000  -0.0094491257
  1.0   0.0000000000   1.8981898906   0.0749822407

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:16 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6841657997589

  using old vector from file30 as initial guess
  energy from old vector:   -75.59083621

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.338842e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5883896782    8.427256e+01    0.000000e+00    0.000000e+00
    2       -75.5889166353    5.269572e-04    8.339242e-04    1.615987e-02
    3       -75.5891732048    2.565694e-04    6.279250e-04    9.046580e-03
    4       -75.5892567574    8.355263e-05    3.536713e-04    4.854707e-03
    5       -75.5892897152    3.295775e-05    2.459053e-04    3.346617e-03
    6       -75.5893035724    1.385721e-05    1.801272e-04    2.204067e-03
    7       -75.5893089436    5.371225e-06    1.214541e-04    1.370842e-03
    8       -75.5893108704    1.926836e-06    7.690653e-05    8.185276e-04
    9       -75.5893115292    6.587248e-07    4.719966e-05    4.756565e-04
   10       -75.5893117448    2.156795e-07    2.810710e-05    2.703650e-04
   11       -75.5893118130    6.815765e-08    1.628170e-05    1.511194e-04
   12       -75.5893118340    2.097370e-08    9.211447e-06    8.355939e-05
   13       -75.5893118403    6.356302e-09    5.118190e-06    4.600297e-05
   14       -75.5893118422    1.921336e-09    2.812439e-06    2.537174e-05
   15       -75.5893118428    5.860983e-10    1.539461e-06    1.408333e-05
   16       -75.5893118430    1.820268e-10    8.450064e-07    7.885442e-06
   17       -75.5893118431    5.763923e-11    4.674071e-07    4.450878e-06
   18       -75.5893118431    1.851674e-11    2.610093e-07    2.524553e-06
   19       -75.5893118431    6.025402e-12    1.468676e-07    1.432613e-06
   20       -75.5893118431    1.946887e-12    8.295345e-08    8.104024e-07
   21       -75.5893118431    6.252776e-13    4.687632e-08    4.562077e-07
   22       -75.5893118431    1.989520e-13    2.646377e-08    2.555937e-07
   23       -75.5893118431    4.263256e-14    1.492141e-08    1.426525e-07
   24       -75.5893118431    1.421085e-14    8.399317e-09    7.939565e-08
   25       -75.5893118431    2.842171e-14    4.714907e-09    4.410125e-08
   26       -75.5893118431    0.000000e+00    2.636077e-09    2.446649e-08
   27       -75.5893118431    1.421085e-14    1.467239e-09    1.357045e-08
   28       -75.5893118431   -4.263256e-14    8.136791e-10    7.534738e-09
   29       -75.5893118431    1.421085e-14    4.504258e-10    4.193017e-09
   30       -75.5893118431   -1.421085e-14    2.494663e-10    2.340462e-09
   31       -75.5893118431    2.842171e-14    1.385167e-10    1.310356e-09
   32       -75.5893118431    0.000000e+00    7.719425e-11    7.352335e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.045026     2A1     -1.754273     1B2     -1.218208  
   3A1     -0.965579  

  Singly occupied orbitals
   1B1     -0.661724  

  Unoccupied orbitals
   4A1     -0.158363     2B2     -0.015574     5A1      0.475917  
   2B1      0.479495     6A1      0.565839     3B2      0.778891  
   4B2      1.107398     7A1      1.142767     8A1     42.806096  


      * SCF total energy   =     -75.589311843092
        kinetic energy     =      75.618772756549
        nuc. attr. energy  =    -193.119849441202
        elec. rep. energy  =      41.911764841561
        potential energy   =    -151.208084599641
        virial theorem     =       2.000389749724
        wavefunction norm  =       1.000000000000
******************************************************************************
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******************************************************************************
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Wed Mar 12 18:29:16 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68416579975889
	SCF energy          (chkpt) =    -75.58931184309225

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68416579975889
	SCF energy          (chkpt) =    -75.58931184309225

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.50107668465287
	Two-electron (AA) energy     =     15.55962204581896
	Two-electron (BB) energy     =      9.48638753672324
	Two-electron (AB) energy     =     20.70459425053064
	Two-electron energy          =     33.22759904180174
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.58931184309225
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:16 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.684165799758889
	SCF energy          (chkpt)   =  -75.589311843092247
	Reference energy    (file100) =  -75.589311843092247

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108015464277686    0.000e+00    0.007608    0.015926    0.015926
     1        -0.108206401680343    1.321e-02    0.007935    0.017684    0.017684
     2        -0.108246857693447    4.188e-03    0.007699    0.016364    0.016364
     3        -0.108260653411869    2.254e-03    0.007529    0.015076    0.015076
     4        -0.108255305620508    6.477e-04    0.007492    0.014661    0.014661
     5        -0.108254083874983    1.282e-04    0.007490    0.014624    0.014624
     6        -0.108254213746029    5.671e-05    0.007489    0.014613    0.014613
     7        -0.108254114269510    2.758e-05    0.007489    0.014615    0.014615
     8        -0.108254126018473    8.083e-06    0.007489    0.014615    0.014615
     9        -0.108254090777298    2.952e-06    0.007489    0.014615    0.014615
    10        -0.108254091910221    8.519e-07    0.007489    0.014615    0.014615
    11        -0.108254090708089    1.982e-07    0.007489    0.014615    0.014615
    12        -0.108254091385093    5.622e-08    0.007489    0.014615    0.014615

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0096982880
	          4   8        -0.0095162499
	          1   0         0.0093554445
	          1   3         0.0068020767
	          1   2        -0.0067772370
	          2   1         0.0037459594
	          4   7         0.0033470768
	          2   0         0.0018897645
	          4   9         0.0015129132
	          2   2        -0.0007015474

	Largest Tia Amplitudes:
	          1   0        -0.0327532716
	          2   1         0.0242254908
	          4   7        -0.0207818587
	          1   2         0.0128255812
	          4   9         0.0094561990
	          4   8         0.0069198466
	          1   3        -0.0058536517
	          2   0         0.0029838642
	          2   2        -0.0019580384
	          1   1         0.0009863389

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0270060263
	  4   2   8   1        -0.0202337692
	  4   3   8   5         0.0201870300
	  4   2   7   1         0.0191697134
	  4   3   7   5        -0.0189574388
	  2   1   3   1        -0.0124898952
	  3   1   5   3        -0.0123765402
	  3   1   5   0        -0.0109331425
	  4   1   7   0        -0.0102130838
	  2   1   1   0         0.0101173039

	Largest Tijab Amplitudes:
	  4   2   8   1        -0.0197665199
	  4   2   7   1         0.0197055692
	  2   1   3   1        -0.0117226630
	  2   1   1   0         0.0107190349
	  4   1   7   0        -0.0106796233
	  4   1   8   3         0.0087847859
	  4   1   8   0         0.0082181360
	  4   1   7   3        -0.0074860025
	  4   1   7   2         0.0035495348
	  4   1   8   2        -0.0017959141

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0511136961
	  3   1   0   6        -0.0402264721
	  4   4   0   0        -0.0360888071
	  3   2   5   1         0.0358138875
	  4   4   8   8        -0.0330496452
	  4   4   7   7        -0.0295677578
	  4   4   8   7         0.0278250921
	  4   2   8   1        -0.0277659420
	  4   4   7   8         0.0272762040
	  2   4   1   8        -0.0268005107

	SCF energy       (chkpt)   =  -75.589311843092247
	Reference energy (file100) =  -75.589311843092247
	CCSD correlation energy    =   -0.108254091385093
      * CCSD total energy          =  -75.697565934477339

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008

user time   =       0.26 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.684165799758889
	SCF energy          (chkpt)   =  -75.589311843092247
	Reference energy    (file100) =  -75.589311843092247
	CCSD energy         (file100) =   -0.108254091385093

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.6096058619
Fmi   dot Fmi   total  901.7831392411
Fme   dot Fme   total    0.0035952623
WMBIJ dot WMBIJ total    1.4943243463
Wmbij dot Wmbij total    1.0102031767
WMbIj dot WMbIj total    3.0750661711
WmBiJ dot WmBiJ total    3.1134693116
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7972657072
SigmaSS, D(norm sigma)=  -0.8490622060
SigmaSS, D(norm sigma)=  -0.0901419757
SigmaSS, D(norm sigma)=  -0.8007116666
SigmaSS, D(norm sigma)=   0.5347769713
SigmaSS, D(norm sigma)=   0.4827427436
SigmaSS, D(norm sigma)=  -1.0211810766
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9607729616
SigmaSS, D(norm sigma)=  -0.9843557450
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.6058824308
SigmaSS, D(norm sigma)=  -1.6058824308
SigmaSS, D(norm sigma)=   1.6058824308
SigmaSS, D(norm sigma)=   9.8551649058
SigmaSS, D(norm sigma)= -11.4610473365
SigmaSS, D(norm sigma)=   1.6058824308
SigmaSS, D(norm sigma)=   9.8551649058
SigmaSS, D(norm sigma)=   4.4974782584
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000041308387328  0.000000000000000
    1  (  1) -0.000643493989862  0.000000000000000
    2  (  2) -0.012745770382715  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3) -0.000459954366867  0.012909043048611 -0.000365408357890 -0.000488535221077  0.000001245332516

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000059130283122 -0.000038630483210
    1  (  1)  0.000204408215655  0.003122212507097
    2  (  2) -0.043875706725771  0.998866872902227

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0300817457
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3735324002
WabejDS, D(norm sigma)=  -0.1399662212
WnmjeDS, D(norm sigma)=   0.0000534472
WbmfeDS, D(norm sigma)=   0.0033216985
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2670230704
The G Matrix

                0        

    0   0.030081745655642
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2653232155351
Norm of residual vector 0  after precondition    0.2653232155351
                     1   0.0300817457   3.01e-02    2.65e-01      N
Norm of residual vector af preconditioning    0.0793396662456
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000208321
FSD    , D(norm sigma)=   0.0190115040
WamefSD, D(norm sigma)=   0.2891604933
WmnieSD, D(norm sigma)=   0.0269514763
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8756737701
 Fmj_DD, D(norm sigma)=   2.1966187620
WmnijDD, D(norm sigma)=   0.6938374121
WabefDD, D(norm sigma)=   0.5022778247
WmbejDD, D(norm sigma)=  -1.8711760682
WmnefDD XAF, D(norm sigma)=   0.0157052809
WmnefDD XLI, D(norm sigma)=   0.0003333311
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7484146184
The G Matrix

                0                  1        

    0   0.030081745655642 -0.277199642621397
    1  -0.249454105342559  2.430013008182714
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510603543268
Norm of residual vector 0  after precondition    0.0510603543268
                     1   0.0016068594  -2.85e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0190462809596
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6839810075
FSD    , D(norm sigma)=   0.0018365047
WamefSD, D(norm sigma)=  -0.0466419150
WmnieSD, D(norm sigma)=   0.1291536170
WmaijDS, D(norm sigma)=   0.0462975924
WabejDS, D(norm sigma)=  -0.0209186178
WnmjeDS, D(norm sigma)=   0.0000960189
WbmfeDS, D(norm sigma)=  -0.0001192072
Fbe_FDD , D(norm sigma)=   0.5386826766
 Fmj_DD, D(norm sigma)=   1.4161702852
WmnijDD, D(norm sigma)=   0.4290172452
WabefDD, D(norm sigma)=   0.3344811995
WmbejDD, D(norm sigma)=  -1.3130185809
WmnefDD XAF, D(norm sigma)=   0.0029322759
WmnefDD XLI, D(norm sigma)=   0.0005764516
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.2025265537
The G Matrix

                0                  1                  2        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327
    1  -0.249454105342559  2.430013008182714  0.574300249613145
    2  -0.019914740163024  0.598916659828278  1.434166989384813
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177414201046
Norm of residual vector 0  after precondition    0.0177414201046
                     1   0.0005695115  -1.04e-03    1.77e-02      N
Norm of residual vector af preconditioning    0.0049710190581
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.5894773779
FSD    , D(norm sigma)=  -0.0019700961
WamefSD, D(norm sigma)=   0.1037204107
WmnieSD, D(norm sigma)=  -0.0611671422
WmaijDS, D(norm sigma)=   0.0421759169
WabejDS, D(norm sigma)=  -0.0166964623
WnmjeDS, D(norm sigma)=   0.0000717772
WbmfeDS, D(norm sigma)=  -0.0002462013
Fbe_FDD , D(norm sigma)=   1.0655767073
 Fmj_DD, D(norm sigma)=   1.7740406052
WmnijDD, D(norm sigma)=   0.4472272682
WabefDD, D(norm sigma)=   0.3513404575
WmbejDD, D(norm sigma)=  -1.3198221300
WmnefDD XAF, D(norm sigma)=   0.0015720157
WmnefDD XLI, D(norm sigma)=   0.0001502301
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.9754507349
The G Matrix

                0                  1                  2                  3        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0070968676955
Norm of residual vector 0  after precondition    0.0070968676955
                     1   0.0004960955  -7.34e-05    7.10e-03      N
Norm of residual vector af preconditioning    0.0010341575812
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.3750592971
FSD    , D(norm sigma)=  -0.0029544208
WamefSD, D(norm sigma)=   0.0475347316
WmnieSD, D(norm sigma)=  -0.0368112018
WmaijDS, D(norm sigma)=   0.0178482633
WabejDS, D(norm sigma)=  -0.0101303357
WnmjeDS, D(norm sigma)=   0.0004666470
WbmfeDS, D(norm sigma)=  -0.0002554512
Fbe_FDD , D(norm sigma)=   3.7901430313
 Fmj_DD, D(norm sigma)=   4.1113652566
WmnijDD, D(norm sigma)=   0.6274440142
WabefDD, D(norm sigma)=   0.3170516707
WmbejDD, D(norm sigma)=  -1.1680563150
WmnefDD XAF, D(norm sigma)=   0.0009522644
WmnefDD XLI, D(norm sigma)=   0.0000013126
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0696587642
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0019370534718
Norm of residual vector 0  after precondition    0.0019370534718
                     1   0.0005039096   7.81e-06    1.94e-03      N
Norm of residual vector af preconditioning    0.0002694199952
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.4172346633
FSD    , D(norm sigma)=   0.0005093228
WamefSD, D(norm sigma)=   0.0172758609
WmnieSD, D(norm sigma)=   0.0153383442
WmaijDS, D(norm sigma)=   0.0047414878
WabejDS, D(norm sigma)=  -0.0014207138
WnmjeDS, D(norm sigma)=   0.0000433266
WbmfeDS, D(norm sigma)=  -0.0000566267
Fbe_FDD , D(norm sigma)=   5.7650499903
 Fmj_DD, D(norm sigma)=   7.0111736526
WmnijDD, D(norm sigma)=   0.9876199691
WabefDD, D(norm sigma)=   0.3331681049
WmbejDD, D(norm sigma)=  -1.2238107616
WmnefDD XAF, D(norm sigma)=   0.0001165680
WmnefDD XLI, D(norm sigma)=   0.0000717520
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.3270549403
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028

                5        

    0  -0.003997072083722
    1  -0.178499433784616
    2  -0.401366945278383
    3   0.843532968208745
    4   3.038711434703419
    5   6.013755734465144
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004652056952
Norm of residual vector 0  after precondition    0.0004652056952
                     1   0.0005122590   8.35e-06    4.65e-04      N
Norm of residual vector af preconditioning    0.0000776284350
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.4895716937
FSD    , D(norm sigma)=   0.0008977355
WamefSD, D(norm sigma)=   0.0169766737
WmnieSD, D(norm sigma)=   0.0206160509
WmaijDS, D(norm sigma)=   0.0065153165
WabejDS, D(norm sigma)=  -0.0025474818
WnmjeDS, D(norm sigma)=   0.0000903923
WbmfeDS, D(norm sigma)=  -0.0000703992
Fbe_FDD , D(norm sigma)=   4.4995160301
 Fmj_DD, D(norm sigma)=   8.1807819855
WmnijDD, D(norm sigma)=   1.2709500057
WabefDD, D(norm sigma)=   0.3020840048
WmbejDD, D(norm sigma)=  -1.1646098877
WmnefDD XAF, D(norm sigma)=   0.0000668704
WmnefDD XLI, D(norm sigma)=   0.0000112869
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.6208502772
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028
    6   0.010572819533518 -0.174984202760028 -0.374376540131762  0.638037339444721  1.995756419893533

                5                  6        

    0  -0.003997072083722  0.021905875214553
    1  -0.178499433784616 -0.175210919309499
    2  -0.401366945278383 -0.366135997143951
    3   0.843532968208745  0.631281542152132
    4   3.038711434703419  1.999247868877275
    5   6.013755734465144  4.362582732734319
    6   4.364071102871836  5.619514040176916
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001894366822
Norm of residual vector 0  after precondition    0.0001894366822
                     1   0.0005148285   2.57e-06    1.89e-04      N
Norm of residual vector af preconditioning    0.0000216394128
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.5600173405
FSD    , D(norm sigma)=   0.0004244272
WamefSD, D(norm sigma)=   0.0021351289
WmnieSD, D(norm sigma)=   0.0304536801
WmaijDS, D(norm sigma)=   0.0055575314
WabejDS, D(norm sigma)=  -0.0015279240
WnmjeDS, D(norm sigma)=   0.0000235351
WbmfeDS, D(norm sigma)=  -0.0000359858
Fbe_FDD , D(norm sigma)=   3.2661570440
 Fmj_DD, D(norm sigma)=  12.5810292700
WmnijDD, D(norm sigma)=   1.8535718731
WabefDD, D(norm sigma)=   0.2621811585
WmbejDD, D(norm sigma)=  -1.2674059205
WmnefDD XAF, D(norm sigma)=   0.0001058205
WmnefDD XLI, D(norm sigma)=   0.0000514582
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  17.2927384374
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028
    6   0.010572819533518 -0.174984202760028 -0.374376540131762  0.638037339444721  1.995756419893533
    7  -0.012051310453709  0.156539027222031  0.211657325540533 -0.318702566907331 -1.139269319899321

                5                  6                  7        

    0  -0.003997072083722  0.021905875214553 -0.004485207044133
    1  -0.178499433784616 -0.175210919309499  0.160056341377367
    2  -0.401366945278383 -0.366135997143951  0.218447869055167
    3   0.843532968208745  0.631281542152132 -0.323094695821296
    4   3.038711434703419  1.999247868877275 -1.140313801287096
    5   6.013755734465144  4.362582732734319 -2.765107540637786
    6   4.364071102871836  5.619514040176916 -4.567013754784440
    7  -2.766247750817097 -4.569668856663554  8.281488192433859
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000375792258
Norm of residual vector 0  after precondition    0.0000375792258
                     1   0.0005154261   5.98e-07    3.76e-05      N
Norm of residual vector af preconditioning    0.0000065346006
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.5244785376
FSD    , D(norm sigma)=   0.0014098214
WamefSD, D(norm sigma)=   0.0038889295
WmnieSD, D(norm sigma)=   0.0209871251
WmaijDS, D(norm sigma)=   0.0073238791
WabejDS, D(norm sigma)=  -0.0020078114
WnmjeDS, D(norm sigma)=  -0.0000077145
WbmfeDS, D(norm sigma)=  -0.0000263653
Fbe_FDD , D(norm sigma)=   3.3544742624
 Fmj_DD, D(norm sigma)=  14.3420484910
WmnijDD, D(norm sigma)=   1.9849906420
WabefDD, D(norm sigma)=   0.2488144370
WmbejDD, D(norm sigma)=  -1.3481175587
WmnefDD XAF, D(norm sigma)=   0.0000206146
WmnefDD XLI, D(norm sigma)=   0.0000023620
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  19.1382796518
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028
    6   0.010572819533518 -0.174984202760028 -0.374376540131762  0.638037339444721  1.995756419893533
    7  -0.012051310453709  0.156539027222031  0.211657325540533 -0.318702566907331 -1.139269319899321
    8   0.004125095224302 -0.075607227752183 -0.155413081866798  0.074338609412835 -0.418980663044645

                5                  6                  7                  8        

    0  -0.003997072083722  0.021905875214553 -0.004485207044133 -0.001099528415010
    1  -0.178499433784616 -0.175210919309499  0.160056341377367 -0.080641927041286
    2  -0.401366945278383 -0.366135997143951  0.218447869055167 -0.154930046403089
    3   0.843532968208745  0.631281542152132 -0.323094695821296  0.074976981724133
    4   3.038711434703419  1.999247868877275 -1.140313801287096 -0.415394727555509
    5   6.013755734465144  4.362582732734319 -2.765107540637786 -1.655733700217813
    6   4.364071102871836  5.619514040176916 -4.567013754784440 -3.298993292491216
    7  -2.766247750817097 -4.569668856663554  8.281488192433859  7.384104989322055
    8  -1.653703431847075 -3.296643888283307  7.385976760013439 10.112859539334682
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000088606172
Norm of residual vector 0  after precondition    0.0000088606172
                     1   0.0005155874   1.61e-07    8.86e-06      N
Norm of residual vector af preconditioning    0.0000018362190
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.3561243353
FSD    , D(norm sigma)=   0.0005520240
WamefSD, D(norm sigma)=   0.0053567906
WmnieSD, D(norm sigma)=   0.0145152022
WmaijDS, D(norm sigma)=   0.0083291487
WabejDS, D(norm sigma)=  -0.0027565558
WnmjeDS, D(norm sigma)=   0.0000170581
WbmfeDS, D(norm sigma)=  -0.0000656201
Fbe_FDD , D(norm sigma)=   3.3943764371
 Fmj_DD, D(norm sigma)=  13.6214895454
WmnijDD, D(norm sigma)=   1.9140190727
WabefDD, D(norm sigma)=   0.2399500720
WmbejDD, D(norm sigma)=  -1.3126828531
WmnefDD XAF, D(norm sigma)=   0.0000398344
WmnefDD XLI, D(norm sigma)=   0.0000182038
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.2392826954
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028
    6   0.010572819533518 -0.174984202760028 -0.374376540131762  0.638037339444721  1.995756419893533
    7  -0.012051310453709  0.156539027222031  0.211657325540533 -0.318702566907331 -1.139269319899321
    8   0.004125095224302 -0.075607227752183 -0.155413081866798  0.074338609412835 -0.418980663044645
    9  -0.008049389600753  0.109976070138488  0.142831629966553 -0.049452842520455  0.345910813999965

                5                  6                  7                  8                  9        

    0  -0.003997072083722  0.021905875214553 -0.004485207044133 -0.001099528415010 -0.009496169220258
    1  -0.178499433784616 -0.175210919309499  0.160056341377367 -0.080641927041286  0.110197439359025
    2  -0.401366945278383 -0.366135997143951  0.218447869055167 -0.154930046403089  0.143372678280344
    3   0.843532968208745  0.631281542152132 -0.323094695821296  0.074976981724133 -0.048449136465972
    4   3.038711434703419  1.999247868877275 -1.140313801287096 -0.415394727555509  0.345065854041972
    5   6.013755734465144  4.362582732734319 -2.765107540637786 -1.655733700217813  1.528916218662433
    6   4.364071102871836  5.619514040176916 -4.567013754784440 -3.298993292491216  2.928278853750385
    7  -2.766247750817097 -4.569668856663554  8.281488192433859  7.384104989322055 -5.908208175881168
    8  -1.653703431847075 -3.296643888283307  7.385976760013439 10.112859539334682 -8.323827427424087
    9   1.527783186742020  2.927500357553884 -5.907900485332697 -8.323303511317899  9.289769486780095
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000033313613
Norm of residual vector 0  after precondition    0.0000033313613
                     1   0.0005156086   2.12e-08    3.33e-06      N
Norm of residual vector af preconditioning    0.0000005965754
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.2890808340
FSD    , D(norm sigma)=   0.0018865323
WamefSD, D(norm sigma)=   0.0003143192
WmnieSD, D(norm sigma)=   0.0164130561
WmaijDS, D(norm sigma)=   0.0116297873
WabejDS, D(norm sigma)=  -0.0033363419
WnmjeDS, D(norm sigma)=   0.0000770701
WbmfeDS, D(norm sigma)=  -0.0000527376
Fbe_FDD , D(norm sigma)=   3.2118464938
 Fmj_DD, D(norm sigma)=  15.1456541065
WmnijDD, D(norm sigma)=   2.1500117638
WabefDD, D(norm sigma)=   0.2404549787
WmbejDD, D(norm sigma)=  -1.3077792217
WmnefDD XAF, D(norm sigma)=   0.0000307349
WmnefDD XLI, D(norm sigma)=   0.0000016838
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  19.7562330593
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028
    6   0.010572819533518 -0.174984202760028 -0.374376540131762  0.638037339444721  1.995756419893533
    7  -0.012051310453709  0.156539027222031  0.211657325540533 -0.318702566907331 -1.139269319899321
    8   0.004125095224302 -0.075607227752183 -0.155413081866798  0.074338609412835 -0.418980663044645
    9  -0.008049389600753  0.109976070138488  0.142831629966553 -0.049452842520455  0.345910813999965
   10  -0.001320788720655  0.038153852896011  0.139567324630650 -0.310109735692451 -1.096960728191055

                5                  6                  7                  8                  9        

    0  -0.003997072083722  0.021905875214553 -0.004485207044133 -0.001099528415010 -0.009496169220258
    1  -0.178499433784616 -0.175210919309499  0.160056341377367 -0.080641927041286  0.110197439359025
    2  -0.401366945278383 -0.366135997143951  0.218447869055167 -0.154930046403089  0.143372678280344
    3   0.843532968208745  0.631281542152132 -0.323094695821296  0.074976981724133 -0.048449136465972
    4   3.038711434703419  1.999247868877275 -1.140313801287096 -0.415394727555509  0.345065854041972
    5   6.013755734465144  4.362582732734319 -2.765107540637786 -1.655733700217813  1.528916218662433
    6   4.364071102871836  5.619514040176916 -4.567013754784440 -3.298993292491216  2.928278853750385
    7  -2.766247750817097 -4.569668856663554  8.281488192433859  7.384104989322055 -5.908208175881168
    8  -1.653703431847075 -3.296643888283307  7.385976760013439 10.112859539334682 -8.323827427424087
    9   1.527783186742020  2.927500357553884 -5.907900485332697 -8.323303511317899  9.289769486780095
   10  -2.655182518417307 -3.784951637502057  6.239149696972930  7.482510027256451 -8.312737868587609

               10        

    0   0.004880656958429
    1   0.043876757942971
    2   0.140531051410289
    3  -0.310046316861110
    4  -1.100127324290992
    5  -2.653860311441737
    6  -3.782937240834739
    7   6.240907307500446
    8   7.483332508539518
    9  -8.312280547311897
   10  10.241646153916005
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000011347997
Norm of residual vector 0  after precondition    0.0000011347997
                     1   0.0005156060  -2.58e-09    1.13e-06      N
Norm of residual vector af preconditioning    0.0000001865913
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   0.1690888591
FSD    , D(norm sigma)=  -0.0002357848
WamefSD, D(norm sigma)=   0.0275545858
WmnieSD, D(norm sigma)=  -0.0178980763
WmaijDS, D(norm sigma)=   0.0081915859
WabejDS, D(norm sigma)=  -0.0039654172
WnmjeDS, D(norm sigma)=   0.0001456410
WbmfeDS, D(norm sigma)=  -0.0001545471
Fbe_FDD , D(norm sigma)=   3.4375609957
 Fmj_DD, D(norm sigma)=  12.7148303848
WmnijDD, D(norm sigma)=   1.8205901876
WabefDD, D(norm sigma)=   0.2377093603
WmbejDD, D(norm sigma)=  -1.1734976509
WmnefDD XAF, D(norm sigma)=   0.0000380733
WmnefDD XLI, D(norm sigma)=   0.0000071383
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=  17.2199653353
The G Matrix

                0                  1                  2                  3                  4        

    0   0.030081745655642 -0.277199642621397 -0.032917662726327 -0.013952963235683  0.019804369934983
    1  -0.249454105342559  2.430013008182714  0.574300249613145  0.129425288240581 -0.142299692314826
    2  -0.019914740163024  0.598916659828278  1.434166989384813 -0.278679546816753 -0.343549827556299
    3  -0.009287609209963  0.109132424678982 -0.283197974964978  1.459025669002185  0.978977871719932
    4   0.008722246193370 -0.139974722165319 -0.329761802883767  0.967288401380877  3.431063557718427
    5   0.010944883904799 -0.179453033099369 -0.409545537574857  0.850276793800850  3.039020087115028
    6   0.010572819533518 -0.174984202760028 -0.374376540131762  0.638037339444721  1.995756419893533
    7  -0.012051310453709  0.156539027222031  0.211657325540533 -0.318702566907331 -1.139269319899321
    8   0.004125095224302 -0.075607227752183 -0.155413081866798  0.074338609412835 -0.418980663044645
    9  -0.008049389600753  0.109976070138488  0.142831629966553 -0.049452842520455  0.345910813999965
   10  -0.001320788720655  0.038153852896011  0.139567324630650 -0.310109735692451 -1.096960728191055
   11   0.007174832708528 -0.108081239496113 -0.207778827380159  0.429218692744040  1.627030705019252

                5                  6                  7                  8                  9        

    0  -0.003997072083722  0.021905875214553 -0.004485207044133 -0.001099528415010 -0.009496169220258
    1  -0.178499433784616 -0.175210919309499  0.160056341377367 -0.080641927041286  0.110197439359025
    2  -0.401366945278383 -0.366135997143951  0.218447869055167 -0.154930046403089  0.143372678280344
    3   0.843532968208745  0.631281542152132 -0.323094695821296  0.074976981724133 -0.048449136465972
    4   3.038711434703419  1.999247868877275 -1.140313801287096 -0.415394727555509  0.345065854041972
    5   6.013755734465144  4.362582732734319 -2.765107540637786 -1.655733700217813  1.528916218662433
    6   4.364071102871836  5.619514040176916 -4.567013754784440 -3.298993292491216  2.928278853750385
    7  -2.766247750817097 -4.569668856663554  8.281488192433859  7.384104989322055 -5.908208175881168
    8  -1.653703431847075 -3.296643888283307  7.385976760013439 10.112859539334682 -8.323827427424087
    9   1.527783186742020  2.927500357553884 -5.907900485332697 -8.323303511317899  9.289769486780095
   10  -2.655182518417307 -3.784951637502057  6.239149696972930  7.482510027256451 -8.312737868587609
   11   3.098089299877092  3.724548082500265 -5.003486255995695 -5.420413052110924  5.451452543685955

               10                 11        

    0   0.004880656958429  0.019268593754758
    1   0.043876757942971 -0.106114844591715
    2   0.140531051410289 -0.203650555096492
    3  -0.310046316861110  0.424498906438815
    4  -1.100127324290992  1.627726642464213
    5  -2.653860311441737  3.097538286638277
    6  -3.782937240834739  3.726404744652640
    7   6.240907307500446 -5.005299817438233
    8   7.483332508539518 -5.419855619106929
    9  -8.312280547311897  5.450979637471603
   10  10.241646153916005 -7.262799649876856
   11  -7.262492873597044  7.764469669937480
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003434707
Norm of residual vector 0  after precondition    0.0000003434707
                     1   0.0005156022  -3.75e-09    3.43e-07      Y
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932406   0.0121741  -0.0094573  -0.0579908   0.0360455  -0.0336832   0.0060099  -0.0396518  -0.0907875  -0.0008752
    2  -0.1105846   0.0056652   0.1493530   0.2182346  -0.2061780   0.1878307  -0.0815371   0.3650284   0.8315326   0.0128677
    3   0.0339253  -0.0050214  -0.2665876  -0.3992966   0.6712733  -0.4053776   0.1150348   0.1588688   0.3636054  -0.0108537
    4   0.0094894  -0.0636388  -0.5299293  -0.5102145  -0.1726339   0.4992394  -0.3803368  -0.1348907   0.0898070   0.0421874
    5  -0.0017099   0.1010339   0.4520120   0.0315565   0.3135319  -0.0435823  -0.5216281  -0.4243996   0.1627818   0.0842720
    6   0.0004298  -0.1779114  -0.4311435   0.3214083  -0.1422412  -0.2639450   0.2948406  -0.2165265   0.1737471  -0.0186769
    7  -0.0001414   0.2978867   0.3436205  -0.4484352  -0.0611017   0.1866856   0.4236129   0.2310763  -0.0324791  -0.2473879
    8  -0.0000341   0.3573461   0.0601295  -0.2619897  -0.3191544  -0.2143528   0.2460150  -0.3232578   0.1768431   0.5435318
    9   0.0000104  -0.4664445   0.1337510   0.0491934   0.3101123   0.3603567   0.2230931   0.2005942  -0.0943086   0.3831671
   10   0.0000033  -0.5463670   0.2406113  -0.2056005  -0.0526120   0.0914180   0.2815050  -0.4299429   0.1776974   0.0860727
   11   0.0000010  -0.4207074   0.1796592  -0.2827989  -0.3134233  -0.3547861  -0.1544511   0.0050912   0.0411149  -0.4786264
   12   0.0000003  -0.2106405   0.0758913  -0.1748012  -0.2334126  -0.3654610  -0.2890633   0.4601541  -0.1698873   0.5005489

          11          12

    1   0.0034204  -0.0002657
    2  -0.0455234   0.0035390
    3  -0.0842462   0.0078914
    4   0.1497849  -0.0203645
    5   0.4213542  -0.0829476
    6   0.6196780  -0.1864006
    7   0.4330075  -0.2552871
    8  -0.0322656   0.3953231
    9   0.2997280   0.4465596
   10  -0.3169676  -0.4289767
   11   0.1142907   0.4644846
   12   0.1222235  -0.3704735
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932406  -0.0206347  -0.0177759   0.0594730   0.0313577   0.0311255   0.0175268   0.0963120  -0.0066960   0.0032875
    2  -0.1105846  -0.0097121   0.1646333  -0.2486985  -0.1774897  -0.2209334  -0.1223285  -0.8886212   0.0507543  -0.0457990
    3   0.0339253   0.0270549  -0.2825444   0.5307803   0.6458461   0.2706913  -0.0916605  -0.3935902  -0.0063811  -0.0848697
    4   0.0094893   0.0593078  -0.5830038   0.4165370  -0.3947484  -0.4799647   0.2826893  -0.0545139   0.0935787   0.1516872
    5  -0.0017098  -0.1084562   0.4608977   0.1013932   0.2870778  -0.1654643   0.6354913  -0.0634126   0.2104889   0.4277636
    6   0.0004298   0.2659850  -0.3699962  -0.3656479  -0.0127517   0.4238651  -0.0116258  -0.0936330   0.1419131   0.6373671
    7  -0.0001414  -0.3776989   0.2551562   0.4271299  -0.2479447   0.0721235  -0.4618481  -0.0094128  -0.1985707   0.4581894
    8  -0.0000341  -0.4426597  -0.0372683   0.0945197  -0.2718507   0.4113606   0.0705937  -0.0461250   0.5920204  -0.0707896
    9   0.0000104   0.5072334   0.2153935   0.1546657   0.1006125  -0.2588791  -0.4147730   0.0980094   0.3253798   0.2617078
   10   0.0000033   0.5067380   0.2717520   0.3016467  -0.3048733   0.2934242   0.0958236  -0.0323752   0.2883900  -0.2898933
   11   0.0000008   0.2450439   0.1295921   0.1706344  -0.2711906   0.3346703   0.3048333  -0.1324118  -0.5875180   0.1048016

          11

    1  -0.0000924
    2   0.0029285
    3   0.0069768
    4  -0.0195081
    5  -0.0816163
    6  -0.1915549
    7  -0.2703856
    8   0.4305277
    9   0.4902416
   10  -0.4674645
   11   0.4887590
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932406  -0.9932406   0.0121741  -0.0094573  -0.0579908   0.0360455  -0.0336832   0.0060099  -0.0396518  -0.0907875
    2  -0.1105846  -0.1105846   0.0056652   0.1493530   0.2182346  -0.2061780   0.1878307  -0.0815371   0.3650284   0.8315326
    3   0.0339253   0.0339253  -0.0050214  -0.2665876  -0.3992966   0.6712733  -0.4053776   0.1150348   0.1588688   0.3636054
    4   0.0094894   0.0094893  -0.0636388  -0.5299293  -0.5102145  -0.1726339   0.4992394  -0.3803368  -0.1348907   0.0898070
    5  -0.0017099  -0.0017098   0.1010339   0.4520120   0.0315565   0.3135319  -0.0435823  -0.5216281  -0.4243996   0.1627818
    6   0.0004298   0.0004298  -0.1779114  -0.4311435   0.3214083  -0.1422412  -0.2639450   0.2948406  -0.2165265   0.1737471
    7  -0.0001414  -0.0001414   0.2978867   0.3436205  -0.4484352  -0.0611017   0.1866856   0.4236129   0.2310763  -0.0324791
    8  -0.0000341  -0.0000341   0.3573461   0.0601295  -0.2619897  -0.3191544  -0.2143528   0.2460150  -0.3232578   0.1768431
    9   0.0000104   0.0000104  -0.4664445   0.1337510   0.0491934   0.3101123   0.3603567   0.2230931   0.2005942  -0.0943086
   10   0.0000033   0.0000033  -0.5463670   0.2406113  -0.2056005  -0.0526120   0.0914180   0.2815050  -0.4299429   0.1776974
   11   0.0000010   0.0000008  -0.4207074   0.1796592  -0.2827989  -0.3134233  -0.3547861  -0.1544511   0.0050912   0.0411149
   12   0.0000003   0.0000000  -0.2106405   0.0758913  -0.1748012  -0.2334126  -0.3654610  -0.2890633   0.4601541  -0.1698873

          11          12          13          14          15          16          17          18          19          20

    1  -0.0008752   0.0034204  -0.0002657  -0.0206347  -0.0177759   0.0594730   0.0313577   0.0311255   0.0175268   0.0963120
    2   0.0128677  -0.0455234   0.0035390  -0.0097121   0.1646333  -0.2486985  -0.1774897  -0.2209334  -0.1223285  -0.8886212
    3  -0.0108537  -0.0842462   0.0078914   0.0270549  -0.2825444   0.5307803   0.6458461   0.2706913  -0.0916605  -0.3935902
    4   0.0421874   0.1497849  -0.0203645   0.0593078  -0.5830038   0.4165370  -0.3947484  -0.4799647   0.2826893  -0.0545139
    5   0.0842720   0.4213542  -0.0829476  -0.1084562   0.4608977   0.1013932   0.2870778  -0.1654643   0.6354913  -0.0634126
    6  -0.0186769   0.6196780  -0.1864006   0.2659850  -0.3699962  -0.3656479  -0.0127517   0.4238651  -0.0116258  -0.0936330
    7  -0.2473879   0.4330075  -0.2552871  -0.3776989   0.2551562   0.4271299  -0.2479447   0.0721235  -0.4618481  -0.0094128
    8   0.5435318  -0.0322656   0.3953231  -0.4426597  -0.0372683   0.0945197  -0.2718507   0.4113606   0.0705937  -0.0461250
    9   0.3831671   0.2997280   0.4465596   0.5072334   0.2153935   0.1546657   0.1006125  -0.2588791  -0.4147730   0.0980094
   10   0.0860727  -0.3169676  -0.4289767   0.5067380   0.2717520   0.3016467  -0.3048733   0.2934242   0.0958236  -0.0323752
   11  -0.4786264   0.1142907   0.4644846   0.2450439   0.1295921   0.1706344  -0.2711906   0.3346703   0.3048333  -0.1324118
   12   0.5005489   0.1222235  -0.3704735   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1  -0.0066960   0.0032875  -0.0000924
    2   0.0507543  -0.0457990   0.0029285
    3  -0.0063811  -0.0848697   0.0069768
    4   0.0935787   0.1516872  -0.0195081
    5   0.2104889   0.4277636  -0.0816163
    6   0.1419131   0.6373671  -0.1915549
    7  -0.1985707   0.4581894  -0.2703856
    8   0.5920204  -0.0707896   0.4305277
    9   0.3253798   0.2617078   0.4902416
   10   0.2883900  -0.2898933  -0.4674645
   11  -0.5875180   0.1048016   0.4887590
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.000515602226622  0.010659816134669
    1  -0.000000000000822  1.291260529588967
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003434685
Norm of residual vector 0  after precondition    0.0000003434685
                     1   0.0005156022   5.25e-15    3.43e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2

    1  -1.0000000  -0.0082584
    2  -0.0000000  -0.9999659
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932406   0.0121741  -0.0094573  -0.0579908   0.0360455  -0.0336832   0.0060099  -0.0396518  -0.0907875  -0.0008752
    2  -0.1105846   0.0056652   0.1493530   0.2182346  -0.2061780   0.1878307  -0.0815371   0.3650284   0.8315326   0.0128677
    3   0.0339253  -0.0050214  -0.2665876  -0.3992966   0.6712733  -0.4053776   0.1150348   0.1588688   0.3636054  -0.0108537
    4   0.0094894  -0.0636388  -0.5299293  -0.5102145  -0.1726339   0.4992394  -0.3803368  -0.1348907   0.0898070   0.0421874
    5  -0.0017099   0.1010339   0.4520120   0.0315565   0.3135319  -0.0435823  -0.5216281  -0.4243996   0.1627818   0.0842720
    6   0.0004298  -0.1779114  -0.4311435   0.3214083  -0.1422412  -0.2639450   0.2948406  -0.2165265   0.1737471  -0.0186769
    7  -0.0001414   0.2978867   0.3436205  -0.4484352  -0.0611017   0.1866856   0.4236129   0.2310763  -0.0324791  -0.2473879
    8  -0.0000341   0.3573461   0.0601295  -0.2619897  -0.3191544  -0.2143528   0.2460150  -0.3232578   0.1768431   0.5435318
    9   0.0000104  -0.4664445   0.1337510   0.0491934   0.3101123   0.3603567   0.2230931   0.2005942  -0.0943086   0.3831671
   10   0.0000033  -0.5463670   0.2406113  -0.2056005  -0.0526120   0.0914180   0.2815050  -0.4299429   0.1776974   0.0860727
   11   0.0000010  -0.4207074   0.1796592  -0.2827989  -0.3134233  -0.3547861  -0.1544511   0.0050912   0.0411149  -0.4786264
   12   0.0000003  -0.2106405   0.0758913  -0.1748012  -0.2334126  -0.3654610  -0.2890633   0.4601541  -0.1698873   0.5005489

          11          12

    1   0.0034204  -0.0002657
    2  -0.0455234   0.0035390
    3  -0.0842462   0.0078914
    4   0.1497849  -0.0203645
    5   0.4213542  -0.0829476
    6   0.6196780  -0.1864006
    7   0.4330075  -0.2552871
    8  -0.0322656   0.3953231
    9   0.2997280   0.4465596
   10  -0.3169676  -0.4289767
   11   0.1142907   0.4644846
   12   0.1222235  -0.3704735
alpha_tot

           1           2

    1  -1.0000000  -0.0082584
    2  -0.0000000  -0.9999659

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6970503323
<R|R> =   0.9999999999999999
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.014      113.2   0.0005156022   -75.6970503323

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0195757827
	          3   1         0.0089808667
	          1   5        -0.0006802573
	          3   0        -0.0004808846
	          3   3        -0.0004133462
	Ria beta
	          2   6         0.9913463108
	          2   5        -0.0602056174
	          1   6         0.0031080524
	          1   5        -0.0001617539
	          0   5        -0.0000513234
	RIJAB alpha
	  1   2   0   5         0.0006656047
	  1   2   5   0        -0.0006656047
	  2   1   0   5        -0.0006656047
	  2   1   5   0         0.0006656047
	  1   2   2   5        -0.0004076292
	Rijab beta
	  4   2   8   5         0.0196840116
	  4   2   7   5        -0.0195899480
	  2   1   5   3        -0.0116690221
	  2   1   5   0        -0.0106923553
	  4   1   9   6        -0.0012918028
	RIjAb alpha,beta
	  3   2   5   5        -0.0490752978
	  2   1   0   6         0.0392757784
	  2   2   1   5         0.0374732750
	  3   2   5   6        -0.0302655858
	  4   2   8   5         0.0276723527

	Total # of sigma evaluations: 12
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008

user time   =       0.17 seconds =       0.00 minutes
system time =       0.15 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:17 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684165799758889
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589311843092247
	Reference energy    (CC_INFO) =  -75.589311843092247
	CCSD energy         (CC_INFO) =   -0.108254091385093
	Total CCSD energy   (CC_INFO) =  -75.697565934477339

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0005156022   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997606635902267    2.181e-02
	   2         0.997556409901566    1.034e-02
	   3         0.998044451095159    4.096e-03
	   4         0.998164176816921    9.002e-04
	   5         0.998175016298283    1.589e-04
	   6         0.998178970114038    3.458e-05
	   7         0.998180458493446    9.888e-06
	   8         0.998180894740780    2.892e-06
	   9         0.998180985445719    7.682e-07
	  10         0.998180995311641    2.322e-07
	  11         0.998180994123783    8.763e-08

	Initial  <L|R>  =        0.9971595145
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860905752
	L2 * R2 =        0.0139094248
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001024389364638

	Largest LIA Amplitudes:
	          2   0        -0.0201185861
	          3   6         0.0094452368
	          1   0        -0.0006735134
	          3   5        -0.0005535352
	          3   0        -0.0004598510
	          3   0        -0.0002880702
	          0   0        -0.0000432952
	          3   0         0.0000017019

	Largest Lia Amplitudes:
	          2   1         0.9904645990
	          2   0        -0.0615726136
	          1   1         0.0033621932
	          1   0        -0.0001357061
	          0   0        -0.0000531552
	          0   1        -0.0000437922

	Largest LIJAB Amplitudes:
	  3   2   3   0        -0.0003714606
	  4   2   7   5        -0.0003134145
	  4   2   8   5         0.0003110291
	  2   1   5   3        -0.0002881421
	  2   1   5   0         0.0002164929
	  2   1   5   2        -0.0002030087
	  3   2   2   0         0.0001548741
	  3   1   2   1        -0.0001062018
	  3   2   1   0        -0.0000962789
	  4   3   7   0        -0.0000806660

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0248431789
	  4   2   8   5         0.0246219745
	  2   1   6   0        -0.0236279766
	  2   1   5   3        -0.0142615837
	  2   1   5   0        -0.0141102169
	  4   2   7   6        -0.0118383170
	  2   1   6   2         0.0101786290
	  4   2   8   6         0.0077708258
	  2   1   6   3        -0.0072574725
	  4   2   9   6         0.0039014657

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0528211545
	  2   2   1   5         0.0421950389
	  2   1   0   6         0.0358951887
	  2   2   1   6        -0.0330224674
	  4   2   8   5         0.0323322477
	  4   2   7   5        -0.0302575143
	  3   2   5   6        -0.0264362751
	  1   2   3   5        -0.0262792216
	  1   2   0   5        -0.0245425905
	  2   4   7   6         0.0197194846

	Iterations converged.

******************************************************************************
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Wed Mar 12 18:29:18 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684165799758889
	SCF energy          (chkpt)   =  -75.589311843092247
	Reference energy    (file100) =  -75.589311843092247
	CCSD energy         (CC_INFO) =   -0.108254091385093
	Total CCSD energy   (CC_INFO) =  -75.697565934477339

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0005156022   0.00000000

energy:    0.0005156022
XIA amplitudes: norm=   0.063338702121330 dot=   0.004011791186415
X1 amplitudes:  norm=   0.076878819682425 dot=   0.005910352915763
Norm of Xi:    1.399045714075483
******************************************************************************
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user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684165799758889
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589311843092247
	Reference energy    (CC_INFO) =  -75.589311843092247
	CCSD energy         (CC_INFO) =   -0.108254091385093
	Total CCSD energy   (CC_INFO) =  -75.697565934477339
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113347105232034    0.000e+00
	   1         0.147919816795733    5.480e-02
	   2         0.157945481892058    1.463e-02
	   3         0.160057202670118    3.398e-03
	   4         0.160227606328768    7.197e-04
	   5         0.160225217541640    1.732e-04
	   6         0.160221679882982    6.510e-05
	   7         0.160220374875483    2.308e-05
	   8         0.160220771613361    7.916e-06
	   9         0.160221128429457    3.536e-06
	  10         0.160221104348173    1.458e-06
	  11         0.160221032535754    3.799e-07
	  12         0.160221039528341    9.588e-08

	Largest LIA Amplitudes:
	          2   1        -0.0325198290
	          3   5        -0.0317914932
	          1   0         0.0128502175
	          4   8        -0.0125705703
	          1   3         0.0090609051
	          4   7         0.0087296843
	          1   2        -0.0068687507
	          1   1        -0.0013183121
	          2   0         0.0012062203
	          2   2         0.0011272593

	Largest Lia Amplitudes:
	          1   0        -0.0297437074
	          4   7        -0.0166929738
	          1   2         0.0125821206
	          4   9         0.0091604556
	          2   1        -0.0066788265
	          4   8         0.0057489808
	          1   3        -0.0048415459
	          1   1         0.0010415648
	          0   3        -0.0003220576
	          0   0        -0.0002997999

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0275634545
	  4   3   8   5         0.0202692323
	  4   2   8   1        -0.0195854739
	  4   3   7   5        -0.0188466851
	  4   2   7   1         0.0182305997
	  3   1   5   3        -0.0127796006
	  2   1   3   1        -0.0121253325
	  3   1   5   0        -0.0105757336
	  2   1   1   0         0.0100948925
	  4   1   7   0        -0.0097018100

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0104419155
	  4   1   8   3         0.0087498726
	  4   1   8   0         0.0082273326
	  4   1   7   3        -0.0074184018
	  4   2   7   1        -0.0056821192
	  4   2   8   1         0.0051025108
	  2   1   1   0        -0.0040760699
	  4   1   7   2         0.0033784556
	  2   1   3   1         0.0026728784
	  4   1   8   2        -0.0017683852

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0348370749
	  4   4   8   8        -0.0329126749
	  4   4   7   7        -0.0291408940
	  4   4   8   7         0.0277255510
	  4   4   7   8         0.0270703456
	  2   4   1   8        -0.0264471592
	  3   4   5   8         0.0261048922
	  2   4   1   7         0.0251429664
	  3   4   5   7        -0.0243762622
	  4   1   8   0         0.0237548724

	Iterations converged.

Norm of Zeta:    0.160221039528341
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684165799758889
	SCF energy          (chkpt)   =  -75.589311843092247
	Reference energy    (file100) =  -75.589311843092247
	CCSD energy         (CC_INFO) =   -0.108254091385093
	Total CCSD energy   (CC_INFO) =  -75.697565934477339

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0005156022   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.795123133857012
	IJKL energy                =    0.028473704129063
	IJKA energy                =   -0.012187047788558
	IJAB energy                =   -0.152636616660562
	IBJA energy                =   -0.742583150125723
	CIAB energy                =   -0.047324260321254
	ABCD energy                =    0.023395745724893
	Total two-electron energy  =   -0.902861625042141
	Total EOM CCSD correlation energy        =   -0.107738491185129
	CCSD correlation + EOM excitation energy =   -0.107738489158464
	Total EOM CCSD energy                    =  -75.697050334277378

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.618772756549177
	Kinetic energy (corr)  =   -0.044856559359279
	Kinetic energy (total) =   75.573916197189902
	-V/T (ref)             =    1.999610402121286
	-V/T (corr)            =   -1.413339162240042
	-V/T (total)           =    2.001636143043915

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.269206829248598
	IJKL energy                =   -6.650069166411164
	IJKA energy                =   -0.028444074266593
	IJAB energy                =   -0.152636616660562
	IBJA energy                =    6.478133051500875
	CIAB energy                =   -0.047324260321254
	ABCD energy                =    0.023395745724893
	Total two-electron energy  =   -0.376945320433804
	Total EOM CCSD correlation energy        =   -0.107738491185206
	CCSD correlation + EOM excitation energy =   -0.107738489158464
	Total EOM CCSD energy                    =  -75.697050334277449

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.269206829248598
	IJKL energy                =   -6.650069166411166
	IJKA energy                =   -0.028444074266593
	IJAB energy                =   -0.347111324245565
	IBJA energy                =    6.672607759085876
	CIAB energy                =   -0.047324260321254
	ABCD energy                =    0.023395745724893
	Total two-electron energy  =   -0.376945320433808
	Total EOM CCSD correlation energy        =   -0.107738491185209
	CCSD correlation + EOM excitation energy =   -0.107738489158464
	Total EOM CCSD energy                    =  -75.697050334277449
******************************************************************************
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system time =       0.09 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217177
     2      2          0        0.86245386
     2      3          0        0.94978195
     2      4          0        0.84934903
     2      5          1        1.46498304
     2      6          1        1.10405226
     2      7          1        0.78511923
     2      8          1        0.53367110
     2      9          1        0.36544272
     2     10          1        0.21503775
     3     11          0        0.36179364
     3     12          0        0.00717500
     1     13          0        0.36179364
     1     14          0        0.00717500


 -Atomic bond populations :

           1           2           3

    1   0.1486254   0.2185196  -0.0017838
    2   0.2185196   6.6281884   0.2185196
    3  -0.0017838   0.2185196   0.1486254


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.368969        +0.631031
       2            8.262063        -0.262063
       3            0.368969        +0.631031


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -3.33862668e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   0.20562 D  =   6.85879498e-31 C*m  =   0.08089768 a.u.
    |mu|   =   0.20562 D  =   6.85879498e-31 C*m  =   0.08089768 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8981898906          0.0749822407
    2      8            0.0000000000          0.0000000000         -0.0094491257
    3      1            0.0000000000          1.8981898906          0.0749822407


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46239079     0.00000000   -0.08255862    0.00144033
       2      -21.81735493     0.00000000    0.00000000   -0.00707318
       3       -0.46239079     0.00000000    0.08255862    0.00144033


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.96808199           -1.57822476           -1.03664951
       2          -1233.04611582        -1237.00733029        -1238.20864127
       3             -0.96808199           -1.57822476           -1.03664951

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.13374892
       2              0.00000000            0.00000000           -0.00000000
       3              0.00000000            0.00000000            0.13374892


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22623677           -0.38390601            0.15766924
       2              3.04124664           -0.91996783           -2.12127881
       3              0.22623677           -0.38390601            0.15766924

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.13374892
       2              0.00000000            0.00000000           -0.00000000
       3              0.00000000            0.00000000            0.13374892


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28512260
       2            295.09412074
       3              0.28512260


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249840454101760
    One-electron Darwin term     :   0.197517706016442
    Total one-electron MVD terms :   -0.052322748085318

******************************************************************************
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******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6841657998
	Total SCF Energy            =       -75.5893118431

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000    -0.000101147215     0.000838363868
       2        0.000000000000     0.000000000000    -0.001676727735
       3        0.000000000000     0.000101147215     0.000838363868

******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8981898906   0.0749822407
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0094491257
  1.0     1.00782503   0.0000000000   1.8981898906   0.0749822407
                       0.0000000000  -0.0001011472   0.0008383639
                       0.0000000000   0.0000000000  -0.0016767277
                       0.0000000000   0.0001011472   0.0008383639

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00547208)
    (2 2 3) (1.00547208)
Bends
    (3 1 2 3) (174.90633214)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6970503323

Taking geometry step number 6

BuB^t Determinant: 2.449793e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 5 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00547208   -0.00113942    0.00012739    1.00559946
 2    1.00547208   -0.00113942    0.00012739    1.00559946
 3    3.05269138    0.00690075    0.07140545    3.12409682
   MAX force:    0.0069007500   RMS force:    0.0040913288

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.015092762225  0.000523495701
    3  0.000302051111  0.000000014472
    4  0.000000005298  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.9002347261   0.0147630970
  8.0   0.0000000000   0.0000000000  -0.0018604186
  1.0   0.0000000000   1.9002347261   0.0147630970

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:19 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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Wed Mar 12 18:29:19 2008

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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6828156378746

  using old vector from file30 as initial guess
  energy from old vector:   -75.58931184

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.299859e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5887099274    8.427153e+01    0.000000e+00    0.000000e+00
    2       -75.5888815608    1.716335e-04    4.582673e-04    9.318408e-03
    3       -75.5889665432    8.498238e-05    3.543627e-04    5.203104e-03
    4       -75.5889941400    2.759679e-05    2.012424e-04    2.805719e-03
    5       -75.5890050614    1.092139e-05    1.416321e-04    1.930926e-03
    6       -75.5890096692    4.607843e-06    1.042895e-04    1.270593e-03
    7       -75.5890114504    1.781218e-06    7.014768e-05    7.887383e-04
    8       -75.5890120878    6.374188e-07    4.433189e-05    4.701604e-04
    9       -75.5890123052    2.173623e-07    2.715199e-05    2.729368e-04
   10       -75.5890123763    7.108405e-08    1.615390e-05    1.550611e-04
   11       -75.5890123987    2.245227e-08    9.352311e-06    8.666477e-05
   12       -75.5890124057    6.912572e-09    5.290099e-06    4.793933e-05
   13       -75.5890124078    2.097266e-09    2.939732e-06    2.640973e-05
   14       -75.5890124084    6.349268e-10    1.615930e-06    1.457696e-05
   15       -75.5890124086    1.940208e-10    8.850508e-07    8.098341e-06
   16       -75.5890124086    6.033929e-11    4.862064e-07    4.538037e-06
   17       -75.5890124087    1.917044e-11    2.691769e-07    2.562992e-06
   18       -75.5890124087    6.195933e-12    1.504167e-07    1.454205e-06
   19       -75.5890124087    1.932676e-12    8.467874e-08    8.253563e-07
   20       -75.5890124087    6.963319e-13    4.784661e-08    4.669535e-07
   21       -75.5890124087    1.705303e-13    2.704866e-08    2.629125e-07
   22       -75.5890124087    7.105427e-14    1.527679e-08    1.473297e-07
   23       -75.5890124087    4.263256e-14    8.616915e-09    8.224627e-08
   24       -75.5890124087   -4.263256e-14    4.851377e-09    4.578562e-08
   25       -75.5890124087   -1.421085e-14    2.723212e-09    2.543906e-08
   26       -75.5890124087    5.684342e-14    1.522429e-09    1.411931e-08
   27       -75.5890124087    1.421085e-14    8.475190e-10    7.836755e-09
   28       -75.5890124087   -2.842171e-14    4.702660e-10    4.355054e-09
   29       -75.5890124087    1.421085e-14    2.605617e-10    2.425637e-09
   30       -75.5890124087   -2.842171e-14    1.444561e-10    1.354706e-09
   31       -75.5890124087    7.105427e-14    8.026526e-11    7.585130e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.044592     2A1     -1.753762     1B2     -1.218273  
   3A1     -0.965095  

  Singly occupied orbitals
   1B1     -0.661459  

  Unoccupied orbitals
   4A1     -0.158735     2B2     -0.015415     5A1      0.476088  
   2B1      0.479671     6A1      0.564874     3B2      0.779555  
   4B2      1.114610     7A1      1.142635     8A1     42.806327  


      * SCF total energy   =     -75.589012408673
        kinetic energy     =      75.617795536506
        nuc. attr. energy  =    -193.118615786808
        elec. rep. energy  =      41.911807841630
        potential energy   =    -151.206807945179
        virial theorem     =       2.000380784547
        wavefunction norm  =       1.000000000000
******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:19 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68281563787455
	SCF energy          (chkpt) =    -75.58901240867279

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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Wed Mar 12 18:29:19 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:19 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68281563787455
	SCF energy          (chkpt) =    -75.58901240867279

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.50082025030247
	Two-electron (AA) energy     =     15.56022002754916
	Two-electron (BB) energy     =      9.48717650152126
	Two-electron (AB) energy     =     20.70529393921997
	Two-electron energy          =     33.22899220375518
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.58901240867273
******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:19 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.682815637874551
	SCF energy          (chkpt)   =  -75.589012408672787
	Reference energy    (file100) =  -75.589012408672730

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108105431102273    0.000e+00    0.007489    0.014615    0.014615
     1        -0.108173152482012    7.654e-03    0.007572    0.015374    0.015374
     2        -0.108183116447903    2.506e-03    0.007505    0.014747    0.014747
     3        -0.108188076926939    1.361e-03    0.007464    0.014224    0.014224
     4        -0.108186935603426    3.834e-04    0.007458    0.014119    0.014119
     5        -0.108186774532115    7.154e-05    0.007458    0.014114    0.014114
     6        -0.108186803414251    3.335e-05    0.007458    0.014111    0.014111
     7        -0.108186788186224    1.634e-05    0.007458    0.014112    0.014112
     8        -0.108186794201372    4.511e-06    0.007458    0.014112    0.014112
     9        -0.108186786561429    1.586e-06    0.007458    0.014112    0.014112
    10        -0.108186787592279    4.699e-07    0.007458    0.014112    0.014112
    11        -0.108186787193295    8.866e-08    0.007458    0.014112    0.014112

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0096902663
	          4   8        -0.0095152490
	          1   0         0.0093510500
	          1   3         0.0068069738
	          1   2        -0.0067623975
	          2   1         0.0038208910
	          4   7         0.0033515108
	          4   9         0.0015769652
	          0   3         0.0006621913
	          0   0         0.0003905357

	Largest Tia Amplitudes:
	          1   0        -0.0328416756
	          2   1         0.0243437123
	          4   7        -0.0207447153
	          1   2         0.0128342790
	          4   9         0.0094218515
	          4   8         0.0069769392
	          1   3        -0.0058697143
	          2   0         0.0005929469
	          2   2        -0.0003911498
	          0   3        -0.0002867643

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0270785712
	  4   2   8   1        -0.0202778950
	  4   3   8   5         0.0201930148
	  4   2   7   1         0.0191631345
	  4   3   7   5        -0.0189517660
	  2   1   3   1        -0.0125208638
	  3   1   5   3        -0.0123832327
	  3   1   5   0        -0.0109343651
	  4   1   7   0        -0.0102433509
	  2   1   1   0         0.0101487897

	Largest Tijab Amplitudes:
	  4   2   8   1        -0.0198120196
	  4   2   7   1         0.0196970594
	  2   1   3   1        -0.0117516446
	  2   1   1   0         0.0107543631
	  4   1   7   0        -0.0107125445
	  4   1   8   3         0.0087883115
	  4   1   8   0         0.0082440088
	  4   1   7   3        -0.0074868084
	  4   1   7   2         0.0035561184
	  4   1   8   2        -0.0017970072

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0513320628
	  3   1   0   6        -0.0403044657
	  4   4   0   0        -0.0362294709
	  3   2   5   1         0.0359079909
	  4   4   8   8        -0.0331371439
	  4   4   7   7        -0.0294758991
	  4   2   8   1        -0.0278608500
	  4   4   8   7         0.0278124106
	  4   4   7   8         0.0272676022
	  2   4   1   8        -0.0268943861

	SCF energy       (chkpt)   =  -75.589012408672787
	Reference energy (file100) =  -75.589012408672730
	CCSD correlation energy    =   -0.108186787193295
      * CCSD total energy          =  -75.697199195866020

******************************************************************************
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user time   =       0.23 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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Wed Mar 12 18:29:20 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
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system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.682815637874551
	SCF energy          (chkpt)   =  -75.589012408672787
	Reference energy    (file100) =  -75.589012408672730
	CCSD energy         (file100) =   -0.108186787193295

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.6850462160
Fmi   dot Fmi   total  901.7382178984
Fme   dot Fme   total    0.0035963392
WMBIJ dot WMBIJ total    1.4943155535
Wmbij dot Wmbij total    1.0101323109
WMbIj dot WMbIj total    3.0749386018
WmBiJ dot WmBiJ total    3.1134161745
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7968828341
SigmaSS, D(norm sigma)=  -0.8491845545
SigmaSS, D(norm sigma)=  -0.0898704635
SigmaSS, D(norm sigma)=  -0.8008913192
SigmaSS, D(norm sigma)=   0.5345074697
SigmaSS, D(norm sigma)=   0.4828645680
SigmaSS, D(norm sigma)=  -1.0209856226
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9588507606
SigmaSS, D(norm sigma)=  -0.9824951736
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.0036236577
SigmaSS, D(norm sigma)=  -1.0036236577
SigmaSS, D(norm sigma)=   1.0036236577
SigmaSS, D(norm sigma)=   3.3268738464
SigmaSS, D(norm sigma)=  -4.3304975041
SigmaSS, D(norm sigma)=   1.0036236577
SigmaSS, D(norm sigma)=   3.3268738464
SigmaSS, D(norm sigma)=  14.2435776971
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000008141306433  0.000000000000000
    1  (  1) -0.000126886161832  0.000000000000000
    2  (  2) -0.012725514686013  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3) -0.000090985897130  0.012905372902704 -0.000073838798285 -0.000096457524404  0.000000245084453

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000011654687035 -0.000007614155967
    1  (  1)  0.000040389607813  0.000615621393094
    2  (  2) -0.043781808896941  0.998876491774638

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0296652932
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3739750483
WabejDS, D(norm sigma)=  -0.1401712181
WnmjeDS, D(norm sigma)=   0.0000485741
WbmfeDS, D(norm sigma)=   0.0033097043
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2668274018
The G Matrix

                0        

    0   0.029665293201717
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2651732127251
Norm of residual vector 0  after precondition    0.2651732127251
                     1   0.0296652932   2.97e-02    2.65e-01      N
Norm of residual vector af preconditioning    0.0793557628221
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000059980
FSD    , D(norm sigma)=   0.0190295134
WamefSD, D(norm sigma)=   0.2887309969
WmnieSD, D(norm sigma)=   0.0274858430
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=  -0.0000000000
WbmfeDS, D(norm sigma)=   0.0000000000
Fbe_FDD , D(norm sigma)=   0.8745784606
 Fmj_DD, D(norm sigma)=   2.1943984635
WmnijDD, D(norm sigma)=   0.6941249210
WabefDD, D(norm sigma)=   0.5022641765
WmbejDD, D(norm sigma)=  -1.8713890841
WmnefDD XAF, D(norm sigma)=   0.0157070128
WmnefDD XLI, D(norm sigma)=   0.0003342555
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7452705571
The G Matrix

                0                  1        

    0   0.029665293201717 -0.277190042659713
    1  -0.249404101948759  2.428049493025530
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510897370503
Norm of residual vector 0  after precondition    0.0510897370503
                     1   0.0011790858  -2.85e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0190760215905
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6835007017
FSD    , D(norm sigma)=   0.0018686021
WamefSD, D(norm sigma)=  -0.0469570393
WmnieSD, D(norm sigma)=   0.1294734301
WmaijDS, D(norm sigma)=   0.0463067229
WabejDS, D(norm sigma)=  -0.0209576563
WnmjeDS, D(norm sigma)=   0.0000963361
WbmfeDS, D(norm sigma)=  -0.0001204737
Fbe_FDD , D(norm sigma)=   0.5377338053
 Fmj_DD, D(norm sigma)=   1.4146193420
WmnijDD, D(norm sigma)=   0.4292316249
WabefDD, D(norm sigma)=   0.3345522890
WmbejDD, D(norm sigma)=  -1.3131959487
WmnefDD XAF, D(norm sigma)=   0.0029445458
WmnefDD XLI, D(norm sigma)=   0.0005819042
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.1996781861
The G Matrix

                0                  1                  2        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420
    1  -0.249404101948759  2.428049493025530  0.574973355746212
    2  -0.019957276382338  0.599609625960778  1.433929675567092
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177289720668
Norm of residual vector 0  after precondition    0.0177289720668
                     1   0.0001363223  -1.04e-03    1.77e-02      N
Norm of residual vector af preconditioning    0.0049717875633
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.5865663543
FSD    , D(norm sigma)=  -0.0019776923
WamefSD, D(norm sigma)=   0.1043997068
WmnieSD, D(norm sigma)=  -0.0623059144
WmaijDS, D(norm sigma)=   0.0423467634
WabejDS, D(norm sigma)=  -0.0167954148
WnmjeDS, D(norm sigma)=   0.0000728420
WbmfeDS, D(norm sigma)=  -0.0002488406
Fbe_FDD , D(norm sigma)=   1.0658858943
 Fmj_DD, D(norm sigma)=   1.7730025052
WmnijDD, D(norm sigma)=   0.4473317747
WabefDD, D(norm sigma)=   0.3518140868
WmbejDD, D(norm sigma)=  -1.3211663817
WmnefDD XAF, D(norm sigma)=   0.0015705707
WmnefDD XLI, D(norm sigma)=   0.0001511592
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.9706474135
The G Matrix

                0                  1                  2                  3        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0070858866636
Norm of residual vector 0  after precondition    0.0070858866636
                     1   0.0000625235  -7.38e-05    7.09e-03      N
Norm of residual vector af preconditioning    0.0010296577400
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.3140969388
FSD    , D(norm sigma)=  -0.0036065612
WamefSD, D(norm sigma)=   0.0563470927
WmnieSD, D(norm sigma)=  -0.0530750062
WmaijDS, D(norm sigma)=   0.0211056773
WabejDS, D(norm sigma)=  -0.0122070321
WnmjeDS, D(norm sigma)=   0.0005664200
WbmfeDS, D(norm sigma)=  -0.0003097198
Fbe_FDD , D(norm sigma)=   3.8653356666
 Fmj_DD, D(norm sigma)=   4.1226203812
WmnijDD, D(norm sigma)=   0.6276675185
WabefDD, D(norm sigma)=   0.3177913263
WmbejDD, D(norm sigma)=  -1.1682798890
WmnefDD XAF, D(norm sigma)=   0.0009452401
WmnefDD XLI, D(norm sigma)=   0.0000012543
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0889993075
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0019171964367
Norm of residual vector 0  after precondition    0.0019171964367
                     1   0.0000704265   7.90e-06    1.92e-03      N
Norm of residual vector af preconditioning    0.0002643193058
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.1442193400
FSD    , D(norm sigma)=   0.0010811405
WamefSD, D(norm sigma)=   0.0485901050
WmnieSD, D(norm sigma)=  -0.0357509901
WmaijDS, D(norm sigma)=   0.0071121259
WabejDS, D(norm sigma)=  -0.0036114840
WnmjeDS, D(norm sigma)=   0.0001382912
WbmfeDS, D(norm sigma)=  -0.0001452775
Fbe_FDD , D(norm sigma)=   6.0779137627
 Fmj_DD, D(norm sigma)=   7.0617481527
WmnijDD, D(norm sigma)=   0.9930741696
WabefDD, D(norm sigma)=   0.3356413107
WmbejDD, D(norm sigma)=  -1.2279839405
WmnefDD XAF, D(norm sigma)=   0.0001120493
WmnefDD XLI, D(norm sigma)=   0.0000726710
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.4022114265
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
    5   0.010791288846279 -0.177959512314040 -0.409580832562403  0.851896339617087  3.049186946803860

                5        

    0  -0.004768210971374
    1  -0.176782187113915
    2  -0.400996048666695
    3   0.844782404868966
    4   3.048844935033887
    5   6.081449824799632
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004516201455
Norm of residual vector 0  after precondition    0.0004516201455
                     1   0.0000787780   8.35e-06    4.52e-04      N
Norm of residual vector af preconditioning    0.0000742912098
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.1981684793
FSD    , D(norm sigma)=   0.0023486382
WamefSD, D(norm sigma)=   0.0395052439
WmnieSD, D(norm sigma)=  -0.0105616541
WmaijDS, D(norm sigma)=   0.0100559379
WabejDS, D(norm sigma)=  -0.0055202504
WnmjeDS, D(norm sigma)=   0.0001929873
WbmfeDS, D(norm sigma)=  -0.0001554772
Fbe_FDD , D(norm sigma)=   4.7444679230
 Fmj_DD, D(norm sigma)=   8.2110281951
WmnijDD, D(norm sigma)=   1.2765100500
WabefDD, D(norm sigma)=   0.3040195349
WmbejDD, D(norm sigma)=  -1.1688657317
WmnefDD XAF, D(norm sigma)=   0.0000439002
WmnefDD XLI, D(norm sigma)=   0.0000102747
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.6012480512
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
    5   0.010791288846279 -0.177959512314040 -0.409580832562403  0.851896339617087  3.049186946803860
    6   0.010775125685006 -0.177743561397760 -0.376370907703891  0.632923624552738  1.984937934316003

                5                  6        

    0  -0.004768210971374  0.023693537932841
    1  -0.176782187113915 -0.178407899027626
    2  -0.400996048666695 -0.368667774669175
    3   0.844782404868966  0.626669264503115
    4   3.048844935033887  1.988748193873993
    5   6.081449824799632  4.347620323366518
    6   4.349218829287022  5.613361158723881
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001819295962
Norm of residual vector 0  after precondition    0.0001819295962
                     1   0.0000813952   2.62e-06    1.82e-04      N
Norm of residual vector af preconditioning    0.0000202417795
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.1727321701
FSD    , D(norm sigma)=   0.0012496005
WamefSD, D(norm sigma)=   0.0118724983
WmnieSD, D(norm sigma)=  -0.0216742584
WmaijDS, D(norm sigma)=   0.0089027548
WabejDS, D(norm sigma)=  -0.0046407320
WnmjeDS, D(norm sigma)=   0.0000937050
WbmfeDS, D(norm sigma)=  -0.0000990106
Fbe_FDD , D(norm sigma)=   3.6883924036
 Fmj_DD, D(norm sigma)=  12.8131770592
WmnijDD, D(norm sigma)=   1.8791532007
WabefDD, D(norm sigma)=   0.2651912356
WmbejDD, D(norm sigma)=  -1.2856094762
WmnefDD XAF, D(norm sigma)=   0.0000949615
WmnefDD XLI, D(norm sigma)=   0.0000524789
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  17.5288885911
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
    5   0.010791288846279 -0.177959512314040 -0.409580832562403  0.851896339617087  3.049186946803860
    6   0.010775125685006 -0.177743561397760 -0.376370907703891  0.632923624552738  1.984937934316003
    7  -0.011872045245276  0.152480862263713  0.202069566582203 -0.308366646232519 -1.116887868651034

                5                  6                  7        

    0  -0.004768210971374  0.023693537932841 -0.001580373464183
    1  -0.176782187113915 -0.178407899027626  0.155684502062951
    2  -0.400996048666695 -0.368667774669175  0.208877936497566
    3   0.844782404868966  0.626669264503115 -0.312621809066864
    4   3.048844935033887  1.988748193873993 -1.117625486839379
    5   6.081449824799632  4.347620323366518 -2.772390352538745
    6   4.349218829287022  5.613361158723881 -4.582699806196102
    7  -2.773339185885558 -4.585412150248644  8.515833687841482
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000344670923
Norm of residual vector 0  after precondition    0.0000344670923
                     1   0.0000820381   6.43e-07    3.45e-05      N
Norm of residual vector af preconditioning    0.0000057470608
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.2026596569
FSD    , D(norm sigma)=   0.0041199882
WamefSD, D(norm sigma)=   0.0159979917
WmnieSD, D(norm sigma)=  -0.0192175997
WmaijDS, D(norm sigma)=   0.0121314408
WabejDS, D(norm sigma)=  -0.0053886066
WnmjeDS, D(norm sigma)=   0.0000238349
WbmfeDS, D(norm sigma)=  -0.0000379556
Fbe_FDD , D(norm sigma)=   3.7840031283
 Fmj_DD, D(norm sigma)=  14.6012760983
WmnijDD, D(norm sigma)=   2.0146946555
WabefDD, D(norm sigma)=   0.2519298721
WmbejDD, D(norm sigma)=  -1.3748507554
WmnefDD XAF, D(norm sigma)=   0.0000159730
WmnefDD XLI, D(norm sigma)=   0.0000008498
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  19.4873585722
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
    5   0.010791288846279 -0.177959512314040 -0.409580832562403  0.851896339617087  3.049186946803860
    6   0.010775125685006 -0.177743561397760 -0.376370907703891  0.632923624552738  1.984937934316003
    7  -0.011872045245276  0.152480862263713  0.202069566582203 -0.308366646232519 -1.116887868651034
    8   0.005271402872810 -0.090473739607811 -0.176456204391201  0.099921117989924 -0.386739335591879

                5                  6                  7                  8        

    0  -0.004768210971374  0.023693537932841 -0.001580373464183 -0.005280305492587
    1  -0.176782187113915 -0.178407899027626  0.155684502062951 -0.095843584002139
    2  -0.400996048666695 -0.368667774669175  0.208877936497566 -0.176560198053112
    3   0.844782404868966  0.626669264503115 -0.312621809066864  0.100817297751675
    4   3.048844935033887  1.988748193873993 -1.117625486839379 -0.383251222924067
    5   6.081449824799632  4.347620323366518 -2.772390352538745 -1.615400511745542
    6   4.349218829287022  5.613361158723881 -4.582699806196102 -3.329876498247272
    7  -2.773339185885558 -4.585412150248644  8.515833687841482  7.549733126351640
    8  -1.613166205073730 -3.327408421461856  7.551347334325161 10.551197711544070
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000073546750
Norm of residual vector 0  after precondition    0.0000073546750
                     1   0.0000822232   1.85e-07    7.35e-06      N
Norm of residual vector af preconditioning    0.0000013845390
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.1321530976
FSD    , D(norm sigma)=   0.0005191276
WamefSD, D(norm sigma)=   0.0162651330
WmnieSD, D(norm sigma)=  -0.0116415082
WmaijDS, D(norm sigma)=   0.0084436376
WabejDS, D(norm sigma)=  -0.0042577606
WnmjeDS, D(norm sigma)=   0.0001100368
WbmfeDS, D(norm sigma)=  -0.0001287332
Fbe_FDD , D(norm sigma)=   3.6877613356
 Fmj_DD, D(norm sigma)=  14.1288465211
WmnijDD, D(norm sigma)=   1.9859010667
WabefDD, D(norm sigma)=   0.2429384139
WmbejDD, D(norm sigma)=  -1.3473880158
WmnefDD XAF, D(norm sigma)=   0.0000326538
WmnefDD XLI, D(norm sigma)=   0.0000180509
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.8395730568
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
    5   0.010791288846279 -0.177959512314040 -0.409580832562403  0.851896339617087  3.049186946803860
    6   0.010775125685006 -0.177743561397760 -0.376370907703891  0.632923624552738  1.984937934316003
    7  -0.011872045245276  0.152480862263713  0.202069566582203 -0.308366646232519 -1.116887868651034
    8   0.005271402872810 -0.090473739607811 -0.176456204391201  0.099921117989924 -0.386739335591879
    9  -0.007417865499289  0.099400830192359  0.117236676825302 -0.012065513144978  0.392212466716553

                5                  6                  7                  8                  9        

    0  -0.004768210971374  0.023693537932841 -0.001580373464183 -0.005280305492587 -0.019220647262813
    1  -0.176782187113915 -0.178407899027626  0.155684502062951 -0.095843584002139  0.098260506061442
    2  -0.400996048666695 -0.368667774669175  0.208877936497566 -0.176560198053112  0.116931937038722
    3   0.844782404868966  0.626669264503115 -0.312621809066864  0.100817297751675 -0.010216397618799
    4   3.048844935033887  1.988748193873993 -1.117625486839379 -0.383251222924067  0.391608661760210
    5   6.081449824799632  4.347620323366518 -2.772390352538745 -1.615400511745542  1.694231971870776
    6   4.349218829287022  5.613361158723881 -4.582699806196102 -3.329876498247272  3.077095281637900
    7  -2.773339185885558 -4.585412150248644  8.515833687841482  7.549733126351640 -6.196838733999079
    8  -1.613166205073730 -3.327408421461856  7.551347334325161 10.551197711544070 -8.607922651545449
    9   1.693203338171585  3.077265306194096 -6.196357640593513 -8.607408487508124  9.920672753948601
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000023432878
Norm of residual vector 0  after precondition    0.0000023432878
                     1   0.0000822607   3.74e-08    2.34e-06      N
Norm of residual vector af preconditioning    0.0000003807903
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.2220570712
FSD    , D(norm sigma)=   0.0033669279
WamefSD, D(norm sigma)=   0.0068739253
WmnieSD, D(norm sigma)=  -0.0222723103
WmaijDS, D(norm sigma)=   0.0170131055
WabejDS, D(norm sigma)=  -0.0081421306
WnmjeDS, D(norm sigma)=   0.0002476367
WbmfeDS, D(norm sigma)=  -0.0001292250
Fbe_FDD , D(norm sigma)=   3.3236933584
 Fmj_DD, D(norm sigma)=  15.9151605350
WmnijDD, D(norm sigma)=   2.2452520310
WabefDD, D(norm sigma)=   0.2508006158
WmbejDD, D(norm sigma)=  -1.3463207281
WmnefDD XAF, D(norm sigma)=   0.0000237284
WmnefDD XLI, D(norm sigma)=   0.0000041806
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  20.6076287218
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029665293201717 -0.277190042659713 -0.032911926519420 -0.013991752810031  0.019947900708301
    1  -0.249404101948759  2.428049493025530  0.574973355746212  0.130068549855749 -0.142693556746067
    2  -0.019957276382338  0.599609625960778  1.433929675567092 -0.277341357103578 -0.344243081884896
    3  -0.009332247386152  0.109752408816538 -0.281907354984294  1.458577577485256  0.978898106411965
    4   0.008730265883066 -0.140281842240785 -0.330415256020471  0.967173821104351  3.449253077103628
    5   0.010791288846279 -0.177959512314040 -0.409580832562403  0.851896339617087  3.049186946803860
    6   0.010775125685006 -0.177743561397760 -0.376370907703891  0.632923624552738  1.984937934316003
    7  -0.011872045245276  0.152480862263713  0.202069566582203 -0.308366646232519 -1.116887868651034
    8   0.005271402872810 -0.090473739607811 -0.176456204391201  0.099921117989924 -0.386739335591879
    9  -0.007417865499289  0.099400830192359  0.117236676825302 -0.012065513144978  0.392212466716553
   10   0.003071648321428 -0.066534624622626 -0.191120038952928  0.377919772636598  1.320212488948642

                5                  6                  7                  8                  9        

    0  -0.004768210971374  0.023693537932841 -0.001580373464183 -0.005280305492587 -0.019220647262813
    1  -0.176782187113915 -0.178407899027626  0.155684502062951 -0.095843584002139  0.098260506061442
    2  -0.400996048666695 -0.368667774669175  0.208877936497566 -0.176560198053112  0.116931937038722
    3   0.844782404868966  0.626669264503115 -0.312621809066864  0.100817297751675 -0.010216397618799
    4   3.048844935033887  1.988748193873993 -1.117625486839379 -0.383251222924067  0.391608661760210
    5   6.081449824799632  4.347620323366518 -2.772390352538745 -1.615400511745542  1.694231971870776
    6   4.349218829287022  5.613361158723881 -4.582699806196102 -3.329876498247272  3.077095281637900
    7  -2.773339185885558 -4.585412150248644  8.515833687841482  7.549733126351640 -6.196838733999079
    8  -1.613166205073730 -3.327408421461856  7.551347334325161 10.551197711544070 -8.607922651545449
    9   1.693203338171585  3.077265306194096 -6.196357640593513 -8.607408487508124  9.920672753948601
   10   2.956592896559968  4.110622025448217 -6.603262025601572 -7.825917221785679  8.729224339435889

               10        

    0   0.010778622552646
    1  -0.072271477491393
    2  -0.191282525766941
    3   0.376231083317415
    4   1.324466433627292
    5   2.954817656420349
    6   4.109065995601196
    7  -6.605584013964992
    8  -7.826449630528652
    9   8.729032839907871
   10  11.017143340553515
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000006379434
Norm of residual vector 0  after precondition    0.0000006379434
                     1   0.0000822682   7.57e-09    6.38e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9932317  -0.0054722   0.0512535  -0.0454784  -0.0339130   0.0250810   0.0234846  -0.0956413   0.0033230   0.0033217
    2   0.1106538  -0.1204818  -0.1627032   0.2389995   0.1633265  -0.2129016  -0.1881812   0.8778652  -0.0295212  -0.0457994
    3  -0.0339639   0.2141526   0.2721890  -0.5862431  -0.5907869   0.2111628  -0.0881729   0.3915724   0.0183019  -0.0850278
    4  -0.0094807   0.4452198   0.4872454  -0.2342391   0.4747402  -0.4530840   0.2315263   0.0609893  -0.0860605   0.1518238
    5   0.0016895  -0.4120717  -0.2117767  -0.2067674  -0.2303278  -0.2725413   0.6068489   0.0884819  -0.1833069   0.4295845
    6  -0.0004140   0.4705817  -0.0726901   0.3295264  -0.0742019   0.4244072   0.0532314   0.1173529  -0.0998351   0.6405825
    7   0.0001332  -0.4857437   0.2829913  -0.2701194   0.2667288   0.1605264  -0.4352391  -0.0093354   0.2130220   0.4517246
    8   0.0000306  -0.2822311   0.3978553   0.1131390   0.1552062   0.4091493   0.1376563   0.0813281  -0.5920575  -0.0570214
    9  -0.0000083   0.1623215  -0.4390542  -0.3388904   0.0455596  -0.1762462  -0.4405950  -0.1134739  -0.3358040   0.2845246
   10  -0.0000022   0.0848132  -0.3854665  -0.3919101   0.3922100   0.3425475   0.1312852   0.0545864  -0.2991555  -0.2839490
   11   0.0000005  -0.0312903   0.1718913   0.1916157  -0.2967702  -0.3289308  -0.3343892  -0.1378356  -0.5913027  -0.0619246

          11

    1  -0.0002038
    2   0.0030659
    3   0.0072625
    4  -0.0194340
    5  -0.0806137
    6  -0.1885159
    7  -0.2647153
    8   0.4252747
    9   0.4854642
   10  -0.4716158
   11  -0.4984913
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9932317  -0.0024232   0.0578524  -0.0400923   0.0351662   0.0040577   0.0888784  -0.0448215  -0.0033928  -0.0001019
    2   0.1106538  -0.1269187  -0.2090782   0.2185879  -0.1965178  -0.0602301  -0.8148834   0.4088200   0.0461605   0.0032771
    3  -0.0339640   0.2263650   0.3568019  -0.6592185   0.4796722   0.1300109  -0.3534021   0.1761547   0.0859769   0.0072170
    4  -0.0094806   0.4669334   0.5584516   0.0347730  -0.5243270  -0.4151899   0.0128621   0.1208319  -0.1525612  -0.0218275
    5   0.0016896  -0.4284362  -0.1419342  -0.2949527   0.1269836  -0.6005236   0.1580299   0.3156163  -0.4284125  -0.0949293
    6  -0.0004140   0.4705352  -0.1754424   0.2814930   0.3105215   0.2435116   0.0370188   0.2341163  -0.6329260  -0.2238526
    7   0.0001333  -0.4761697   0.4060297  -0.0690781  -0.2345652   0.4230532  -0.1603540  -0.2204624  -0.4362466  -0.3137751
    8   0.0000305  -0.2552589   0.3852791   0.2781540   0.1155883   0.2425159   0.2504188   0.5647078   0.0267400   0.5013385
    9  -0.0000083   0.1277493  -0.3480747  -0.4498977  -0.4126928   0.2615952   0.0141895  -0.0032965  -0.3170920   0.5636269
   10  -0.0000018   0.0379775  -0.1684701  -0.2530791  -0.3223268   0.2844712   0.2967139   0.5131207   0.3024644  -0.5223684
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9932317  -0.0054722   0.0512535  -0.0454784  -0.0339130   0.0250810   0.0234846  -0.0956413   0.0033230   0.0033217
    2   0.1106538  -0.1204818  -0.1627032   0.2389995   0.1633265  -0.2129016  -0.1881812   0.8778652  -0.0295212  -0.0457994
    3  -0.0339639   0.2141526   0.2721890  -0.5862431  -0.5907869   0.2111628  -0.0881729   0.3915724   0.0183019  -0.0850278
    4  -0.0094807   0.4452198   0.4872454  -0.2342391   0.4747402  -0.4530840   0.2315263   0.0609893  -0.0860605   0.1518238
    5   0.0016895  -0.4120717  -0.2117767  -0.2067674  -0.2303278  -0.2725413   0.6068489   0.0884819  -0.1833069   0.4295845
    6  -0.0004140   0.4705817  -0.0726901   0.3295264  -0.0742019   0.4244072   0.0532314   0.1173529  -0.0998351   0.6405825
    7   0.0001332  -0.4857437   0.2829913  -0.2701194   0.2667288   0.1605264  -0.4352391  -0.0093354   0.2130220   0.4517246
    8   0.0000306  -0.2822311   0.3978553   0.1131390   0.1552062   0.4091493   0.1376563   0.0813281  -0.5920575  -0.0570214
    9  -0.0000083   0.1623215  -0.4390542  -0.3388904   0.0455596  -0.1762462  -0.4405950  -0.1134739  -0.3358040   0.2845246
   10  -0.0000022   0.0848132  -0.3854665  -0.3919101   0.3922100   0.3425475   0.1312852   0.0545864  -0.2991555  -0.2839490
   11   0.0000005  -0.0312903   0.1718913   0.1916157  -0.2967702  -0.3289308  -0.3343892  -0.1378356  -0.5913027  -0.0619246

          11

    1  -0.0002038
    2   0.0030659
    3   0.0072625
    4  -0.0194340
    5  -0.0806137
    6  -0.1885159
    7  -0.2647153
    8   0.4252747
    9   0.4854642
   10  -0.4716158
   11  -0.4984913

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6971169276
<R|R> =   1.0000000000000002
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.002       18.1   0.0000822682   -75.6971169276

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0195741312
	          3   1         0.0089753092
	          1   5        -0.0001340547
	          3   0        -0.0000946760
	          3   3        -0.0000815810
	Ria beta
	          2   6         0.9913468317
	          2   5        -0.0601469083
	          1   6         0.0006126949
	          1   5        -0.0000315660
	          0   5        -0.0000101165
	RIJAB alpha
	  1   2   0   5         0.0006729837
	  1   2   5   0        -0.0006729837
	  2   1   0   5        -0.0006729837
	  2   1   5   0         0.0006729837
	  1   2   2   5        -0.0004134869
	Rijab beta
	  4   2   8   5         0.0196879509
	  4   2   7   5        -0.0195840885
	  2   1   5   3        -0.0116738769
	  2   1   5   0        -0.0106905035
	  2   0   5   3         0.0010386874
	RIjAb alpha,beta
	  3   2   5   5        -0.0490892034
	  2   1   0   6         0.0396244009
	  2   2   1   5         0.0375637377
	  3   2   5   6        -0.0302181560
	  4   2   8   5         0.0276749586

	Total # of sigma evaluations: 11
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:20 2008

user time   =       0.16 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:20 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.682815637874551
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589012408672787
	Reference energy    (CC_INFO) =  -75.589012408672730
	CCSD energy         (CC_INFO) =   -0.108186787193295
	Total CCSD energy   (CC_INFO) =  -75.697199195866020

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0000822682   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997600301923043    2.181e-02
	   2         0.997546021606473    1.034e-02
	   3         0.998032454155643    4.095e-03
	   4         0.998152413067106    8.974e-04
	   5         0.998163375130967    1.577e-04
	   6         0.998167349672039    3.381e-05
	   7         0.998168848122084    9.377e-06
	   8         0.998169294766717    2.601e-06
	   9         0.998169390659268    6.064e-07
	  10         0.998169402317911    1.302e-07
	  11         0.998169401087113    3.305e-08

	Initial  <L|R>  =        0.9971474778
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860687201
	L2 * R2 =        0.0139312799
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001024846685356

	Largest LIA Amplitudes:
	          2   0        -0.0201156041
	          3   6         0.0094419521
	          1   0        -0.0001327989
	          3   5        -0.0001091777
	          3   0        -0.0000908047
	          3   0        -0.0000582126
	          0   0        -0.0000085401
	          3   0         0.0000003358

	Largest Lia Amplitudes:
	          2   1         0.9904605728
	          2   0        -0.0615132764
	          1   1         0.0006631591
	          1   0        -0.0000264521
	          0   0        -0.0000104832
	          0   1        -0.0000086280

	Largest LIJAB Amplitudes:
	  3   2   3   0        -0.0003753869
	  4   2   8   5         0.0003116072
	  4   2   7   5        -0.0003114572
	  2   1   5   3        -0.0002888327
	  2   1   5   0         0.0002221621
	  2   1   5   2        -0.0002086895
	  3   2   2   0         0.0001509804
	  3   1   2   1        -0.0001060902
	  3   1   3   1        -0.0000787199
	  3   2   8   7         0.0000592428

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0248335840
	  4   2   8   5         0.0246278623
	  2   1   6   0        -0.0237361603
	  2   1   5   3        -0.0142688887
	  2   1   5   0        -0.0141085483
	  4   2   7   6        -0.0118715357
	  2   1   6   2         0.0102643919
	  4   2   8   6         0.0077745686
	  2   1   6   3        -0.0072513640
	  4   2   9   6         0.0039557279

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0528352628
	  2   2   1   5         0.0422921096
	  2   1   0   6         0.0362219015
	  2   2   1   6        -0.0331082624
	  4   2   8   5         0.0323373149
	  4   2   7   5        -0.0302413805
	  3   2   5   6        -0.0263753626
	  1   2   3   5        -0.0262977744
	  1   2   0   5        -0.0245421485
	  2   4   7   6         0.0197629911

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:20 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:20 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.682815637874551
	SCF energy          (chkpt)   =  -75.589012408672787
	Reference energy    (file100) =  -75.589012408672730
	CCSD energy         (CC_INFO) =   -0.108186787193295
	Total CCSD energy   (CC_INFO) =  -75.697199195866020

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000822682   0.00000000

energy:    0.0000822682
XIA amplitudes: norm=   0.063437462237968 dot=   0.004024311615194
X1 amplitudes:  norm=   0.077023836161260 dot=   0.005932671336997
Norm of Xi:    1.399034524758793
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:20 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:20 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.682815637874551
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589012408672787
	Reference energy    (CC_INFO) =  -75.589012408672730
	CCSD energy         (CC_INFO) =   -0.108186787193295
	Total CCSD energy   (CC_INFO) =  -75.697199195866020
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113362420188437    0.000e+00
	   1         0.147941529192956    5.480e-02
	   2         0.157977165327564    1.463e-02
	   3         0.160089832013315    3.392e-03
	   4         0.160259662577645    7.102e-04
	   5         0.160256971100907    1.602e-04
	   6         0.160253356647160    5.453e-05
	   7         0.160251889222062    1.766e-05
	   8         0.160252052246586    4.544e-06
	   9         0.160252233535747    1.227e-06
	  10         0.160252253272278    5.929e-07
	  11         0.160252213780439    2.815e-07
	  12         0.160252217547371    9.039e-08

	Largest LIA Amplitudes:
	          2   1        -0.0325447131
	          3   5        -0.0317377985
	          1   0         0.0130719748
	          4   8        -0.0126426375
	          1   3         0.0091140758
	          4   7         0.0087147581
	          1   2        -0.0069951978
	          4   9         0.0010602119
	          0   3         0.0006272721
	          0   0         0.0003477964

	Largest Lia Amplitudes:
	          1   0        -0.0298944290
	          4   7        -0.0167383950
	          1   2         0.0126863404
	          4   9         0.0092363263
	          2   1        -0.0066966415
	          4   8         0.0058081361
	          1   3        -0.0048467493
	          0   3        -0.0003233492
	          0   0        -0.0003000396
	          1   4         0.0002516051

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0276331438
	  4   3   8   5         0.0202727677
	  4   2   8   1        -0.0196233220
	  4   3   7   5        -0.0188404546
	  4   2   7   1         0.0182310356
	  3   1   5   3        -0.0127869694
	  2   1   3   1        -0.0121536107
	  3   1   5   0        -0.0105676808
	  2   1   1   0         0.0101153578
	  4   1   7   0        -0.0097154228

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0104714701
	  4   1   8   3         0.0087537661
	  4   1   8   0         0.0082458478
	  4   1   7   3        -0.0074207337
	  4   2   7   1        -0.0056887099
	  4   2   8   1         0.0051154207
	  2   1   1   0        -0.0040899426
	  4   1   7   2         0.0033814262
	  2   1   3   1         0.0026815447
	  4   1   8   2        -0.0017623475

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0349738690
	  4   4   8   8        -0.0330026232
	  4   4   7   7        -0.0290650432
	  4   4   8   7         0.0277243134
	  4   4   7   8         0.0270670527
	  2   4   1   8        -0.0265381914
	  3   4   5   8         0.0261113578
	  2   4   1   7         0.0251902001
	  3   4   5   7        -0.0243719242
	  4   1   8   0         0.0238366813

	Iterations converged.

Norm of Zeta:    0.160252217547371
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.682815637874551
	SCF energy          (chkpt)   =  -75.589012408672787
	Reference energy    (file100) =  -75.589012408672730
	CCSD energy         (CC_INFO) =   -0.108186787193295
	Total CCSD energy   (CC_INFO) =  -75.697199195866020

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000822682   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.794883864633316
	IJKL energy                =    0.028493507471936
	IJKA energy                =   -0.012299920550866
	IJAB energy                =   -0.152592499205938
	IBJA energy                =   -0.742751506470800
	CIAB energy                =   -0.047238606610932
	ABCD energy                =    0.023400642604532
	Total two-electron energy  =   -0.902988382762068
	Total EOM CCSD correlation energy        =   -0.108104518128752
	CCSD correlation + EOM excitation energy =   -0.108104518950065
	Total EOM CCSD energy                    =  -75.697116926801485

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.617795536505838
	Kinetic energy (corr)  =   -0.044366209141908
	Kinetic energy (total) =   75.573429327363925
	-V/T (ref)             =    1.999619360394880
	-V/T (corr)            =   -1.438495181034135
	-V/T (total)           =    2.001637743180424

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.269667017010347
	IJKL energy                =   -6.651426538430160
	IJKA energy                =   -0.027753533789442
	IJAB energy                =   -0.152592499205938
	IBJA energy                =    6.477839000292827
	CIAB energy                =   -0.047238606610932
	ABCD energy                =    0.023400642604532
	Total two-electron energy  =   -0.377771535139113
	Total EOM CCSD correlation energy        =   -0.108104518128766
	CCSD correlation + EOM excitation energy =   -0.108104518950065
	Total EOM CCSD energy                    =  -75.697116926801499

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.269667017010347
	IJKL energy                =   -6.651426538430161
	IJKA energy                =   -0.027753533789442
	IJAB energy                =   -0.347112349314953
	IBJA energy                =    6.672358850401841
	CIAB energy                =   -0.047238606610932
	ABCD energy                =    0.023400642604532
	Total two-electron energy  =   -0.377771535139115
	Total EOM CCSD correlation energy        =   -0.108104518128768
	CCSD correlation + EOM excitation energy =   -0.108104518950065
	Total EOM CCSD energy                    =  -75.697116926801499
******************************************************************************
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system time =       0.08 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217079
     2      2          0        0.86245500
     2      3          0        0.94973616
     2      4          0        0.84940829
     2      5          1        1.46482871
     2      6          1        1.10384270
     2      7          1        0.78561862
     2      8          1        0.53382480
     2      9          1        0.36678520
     2     10          1        0.21522209
     3     11          0        0.36133079
     3     12          0        0.00672302
     1     13          0        0.36133079
     1     14          0        0.00672302


 -Atomic bond populations :

           1           2           3

    1   0.1480570   0.2183226  -0.0017192
    2   0.2183226   6.6297938   0.2183226
    3  -0.0017192   0.2183226   0.1480570


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.368054        +0.631946
       2            8.263892        -0.263892
       3            0.368054        +0.631946


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   3.36804189e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.04055 D  =   1.35255246e-31 C*m  =   0.01595300 a.u.
    |mu|   =   0.04055 D  =   1.35255246e-31 C*m  =   0.01595300 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.9002347261          0.0147630970
    2      8            0.0000000000          0.0000000000         -0.0018604186
    3      1            0.0000000000          1.9002347261          0.0147630970


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46210745     0.00000000   -0.08227181    0.00028243
       2      -21.81761758     0.00000000   -0.00000000   -0.00139680
       3       -0.46210745     0.00000000    0.08227181    0.00028243


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.96652530           -1.57693419           -1.03415230
       2          -1233.04388894        -1237.00676240        -1238.19860288
       3             -0.96652530           -1.57693419           -1.03415230

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.02634634
       2              0.00000000            0.00000000           -0.00000000
       3              0.00000000            0.00000000            0.02634634


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22601196           -0.38439693            0.15838497
       2              3.03919580           -0.92367766           -2.11551814
       3              0.22601196           -0.38439693            0.15838497

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.02634634
       2              0.00000000            0.00000000           -0.00000000
       3              0.00000000            0.00000000            0.02634634


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28469730
       2            295.09309951
       3              0.28469730


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249839406636512
    One-electron Darwin term     :   0.197516951482419
    Total one-electron MVD terms :   -0.052322455154092

******************************************************************************
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******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6828156379
	Total SCF Energy            =       -75.5890124087

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000    -0.000203451319     0.000161060454
       2        0.000000000000     0.000000000000    -0.000322120907
       3        0.000000000000     0.000203451319     0.000161060454

******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.9002347261   0.0147630970
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0018604186
  1.0     1.00782503   0.0000000000   1.9002347261   0.0147630970
                       0.0000000000  -0.0002034513   0.0001610605
                       0.0000000000   0.0000000000  -0.0003221209
                       0.0000000000   0.0002034513   0.0001610605

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00559946)
    (2 2 3) (1.00559946)
Bends
    (3 1 2 3) (178.99756280)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6971169276

Taking geometry step number 7

BuB^t Determinant: 2.449693e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 6 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00559946   -0.00168772   -0.00019326    1.00540621
 2    1.00559946   -0.00168772   -0.00019326    1.00540621
 3    3.12409682    0.00131957    0.01684341    3.14094023
   MAX force:    0.0016877223   RMS force:    0.0015745971

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.003560531936  0.000029168360
    3  0.000016824490  0.000000000058
    4  0.000000000021  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8999421364   0.0005504187
  8.0   0.0000000000   0.0000000000  -0.0000693628
  1.0   0.0000000000   1.8999421364   0.0005504187

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:21 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6844745599148

  using old vector from file30 as initial guess
  energy from old vector:   -75.58901241

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.295287e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5889951063    8.427347e+01    0.000000e+00    0.000000e+00
    2       -75.5890046829    9.576653e-06    1.075991e-04    2.203170e-03
    3       -75.5890094234    4.740448e-06    8.340377e-05    1.229404e-03
    4       -75.5890109637    1.540283e-06    4.746123e-05    6.630210e-04
    5       -75.5890115732    6.095036e-07    3.344895e-05    4.562993e-04
    6       -75.5890118304    2.572387e-07    2.464287e-05    3.002863e-04
    7       -75.5890119299    9.947880e-08    1.657802e-05    1.864281e-04
    8       -75.5890119655    3.560110e-08    1.047858e-05    1.111360e-04
    9       -75.5890119776    1.214566e-08    6.419675e-06    6.452416e-05
   10       -75.5890119816    3.971664e-09    3.819246e-06    3.665541e-05
   11       -75.5890119829    1.254307e-09    2.210921e-06    2.048519e-05
   12       -75.5890119832    3.860663e-10    1.250464e-06    1.133059e-05
   13       -75.5890119834    1.171259e-10    6.948433e-07    6.241627e-06
   14       -75.5890119834    3.544187e-11    3.819175e-07    3.444856e-06
   15       -75.5890119834    1.084288e-11    2.091640e-07    1.913707e-06
   16       -75.5890119834    3.382183e-12    1.148997e-07    1.072328e-06
   17       -75.5890119834    1.065814e-12    6.360880e-08    6.056009e-07
   18       -75.5890119834    3.268497e-13    3.554288e-08    3.435915e-07
   19       -75.5890119834    1.136868e-13    2.000812e-08    1.950000e-07
   20       -75.5890119834    5.684342e-14    1.130468e-08    1.103168e-07
   21       -75.5890119834    1.421085e-14    6.390381e-09    6.210854e-08
   22       -75.5890119834    1.421085e-14    3.608983e-09    3.480160e-08
   23       -75.5890119834   -5.684342e-14    2.035518e-09    1.942639e-08
   24       -75.5890119834    0.000000e+00    1.145926e-09    1.081362e-08
   25       -75.5890119834    2.842171e-14    6.431890e-10    6.007716e-09
   26       -75.5890119834    1.421085e-14    3.595500e-10    3.334194e-09
   27       -75.5890119834   -1.421085e-14    2.001434e-10    1.850492e-09
   28       -75.5890119834    0.000000e+00    1.110483e-10    1.028302e-09
   29       -75.5890119834    1.421085e-14    6.152629e-11    5.726997e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.044609     2A1     -1.753863     1B2     -1.218449  
   3A1     -0.965138  

  Singly occupied orbitals
   1B1     -0.661507  

  Unoccupied orbitals
   4A1     -0.158655     2B2     -0.015364     5A1      0.476060  
   2B1      0.479643     6A1      0.564801     3B2      0.779698  
   4B2      1.115070     7A1      1.142679     8A1     42.806348  


      * SCF total energy   =     -75.589011983405
        kinetic energy     =      75.618370803614
        nuc. attr. energy  =    -193.121784092786
        elec. rep. energy  =      41.914401305767
        potential energy   =    -151.207382787020
        virial theorem     =       2.000388400634
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:21 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:21 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68447455991483
	SCF energy          (chkpt) =    -75.58901198340541

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
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Wed Mar 12 18:29:21 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:21 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68447455991483
	SCF energy          (chkpt) =    -75.58901198340541

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.50341328917206
	Two-electron (AA) energy     =     15.56067796280320
	Two-electron (BB) energy     =      9.48750561220516
	Two-electron (AB) energy     =     20.70583495834767
	Two-electron energy          =     33.22992674585185
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.58901198340538
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.684474559914825
	SCF energy          (chkpt)   =  -75.589011983405413
	Reference energy    (file100) =  -75.589011983405385

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108177166880441    0.000e+00    0.007458    0.014112    0.014112
     1        -0.108173394491460    1.815e-03    0.007461    0.014173    0.014173
     2        -0.108172966581588    5.961e-04    0.007457    0.014120    0.014120
     3        -0.108172446123159    3.238e-04    0.007455    0.014089    0.014089
     4        -0.108172503785341    9.112e-05    0.007454    0.014086    0.014086
     5        -0.108172474828919    1.689e-05    0.007454    0.014086    0.014086
     6        -0.108172483004528    7.887e-06    0.007454    0.014086    0.014086
     7        -0.108172479217555    3.868e-06    0.007454    0.014086    0.014086
     8        -0.108172479919920    1.066e-06    0.007454    0.014086    0.014086
     9        -0.108172479423728    3.698e-07    0.007454    0.014086    0.014086
    10        -0.108172479855959    1.112e-07    0.007454    0.014086    0.014086
    11        -0.108172479753324    2.077e-08    0.007454    0.014086    0.014086

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0096898723
	          4   8        -0.0095128018
	          1   0         0.0093521902
	          1   3         0.0068070968
	          1   2        -0.0067657923
	          2   1         0.0038241655
	          4   7         0.0033494323
	          4   9         0.0015702246
	          0   3         0.0006622115
	          0   0         0.0003905885

	Largest Tia Amplitudes:
	          1   0        -0.0328358366
	          2   1         0.0243477030
	          4   7        -0.0207328966
	          1   2         0.0128377670
	          4   9         0.0094198902
	          4   8         0.0069747198
	          1   3        -0.0058713964
	          0   3        -0.0002867881
	          1   4         0.0002760287
	          0   0        -0.0002663523

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0270811592
	  4   2   8   1        -0.0202797334
	  4   3   8   5         0.0201931558
	  4   2   7   1         0.0191581326
	  4   3   7   5        -0.0189467545
	  2   1   3   1        -0.0125215473
	  3   1   5   3        -0.0123829396
	  3   1   5   0        -0.0109337246
	  4   1   7   0        -0.0102403478
	  2   1   1   0         0.0101497045

	Largest Tijab Amplitudes:
	  4   2   8   1        -0.0198140672
	  4   2   7   1         0.0196918427
	  2   1   3   1        -0.0117524197
	  2   1   1   0         0.0107550910
	  4   1   7   0        -0.0107090324
	  4   1   8   3         0.0087888691
	  4   1   8   0         0.0082435990
	  4   1   7   3        -0.0074853203
	  4   1   7   2         0.0035555007
	  4   1   8   2        -0.0017960476

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0513392034
	  3   1   0   6        -0.0403007684
	  4   4   0   0        -0.0362113624
	  3   2   5   1         0.0359108442
	  4   4   8   8        -0.0331345885
	  4   4   7   7        -0.0294540631
	  4   2   8   1        -0.0278643874
	  4   4   8   7         0.0278015056
	  4   4   7   8         0.0272569756
	  2   4   1   8        -0.0268980237

	SCF energy       (chkpt)   =  -75.589011983405413
	Reference energy (file100) =  -75.589011983405385
	CCSD correlation energy    =   -0.108172479753324
      * CCSD total energy          =  -75.697184463158706

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.19 seconds =       0.00 minutes
system time =       0.16 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.684474559914825
	SCF energy          (chkpt)   =  -75.589011983405413
	Reference energy    (file100) =  -75.589011983405385
	CCSD energy         (file100) =   -0.108172479753324

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.6917445513
Fmi   dot Fmi   total  901.7411091511
Fme   dot Fme   total    0.0035969823
WMBIJ dot WMBIJ total    1.4943543509
Wmbij dot Wmbij total    1.0101616508
WMbIj dot WMbIj total    3.0749526768
WmBiJ dot WmBiJ total    3.1134435190
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7969515891
SigmaSS, D(norm sigma)=  -0.8492464240
SigmaSS, D(norm sigma)=  -0.0898271013
SigmaSS, D(norm sigma)=  -0.8009591756
SigmaSS, D(norm sigma)=   0.5346416926
SigmaSS, D(norm sigma)=   0.4827530874
SigmaSS, D(norm sigma)=  -1.0210065124
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9587985105
SigmaSS, D(norm sigma)=  -0.9824464873
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9702274090
SigmaSS, D(norm sigma)=  -0.9702274090
SigmaSS, D(norm sigma)=   0.9702274090
SigmaSS, D(norm sigma)=   0.0327485748
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000000335917784  0.000000000000000
    1  (  1) -0.000004724086839  0.000000000000000
    2  (  2) -0.012724473048406  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3) -0.000003393793749  0.012904966205292 -0.000002757692389 -0.000003604458269  0.000000012107921

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000000477455490 -0.000000306117587
    1  (  1)  0.000001526665023  0.000022947071105
    2  (  2) -0.043777131849315  0.998876925239623

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0296464148
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3739981653
WabejDS, D(norm sigma)=  -0.1401812586
WnmjeDS, D(norm sigma)=   0.0000483669
WbmfeDS, D(norm sigma)=   0.0033087571
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2668204455
The G Matrix

                0        

    0   0.029646414739056
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2651683243626
Norm of residual vector 0  after precondition    0.2651683243626
                     1   0.0296464147   2.96e-02    2.65e-01      N
Norm of residual vector af preconditioning    0.0793524405932
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000145016
FSD    , D(norm sigma)=   0.0190196143
WamefSD, D(norm sigma)=   0.2886969227
WmnieSD, D(norm sigma)=   0.0275256114
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8745430015
 Fmj_DD, D(norm sigma)=   2.1944765006
WmnijDD, D(norm sigma)=   0.6941578842
WabefDD, D(norm sigma)=   0.5022680409
WmbejDD, D(norm sigma)=  -1.8714427830
WmnefDD XAF, D(norm sigma)=   0.0157052198
WmnefDD XLI, D(norm sigma)=   0.0003343394
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7452988532
The G Matrix

                0                  1        

    0   0.029646414739056 -0.277186747999579
    1  -0.249403668398986  2.428121526738867
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510894895308
Norm of residual vector 0  after precondition    0.0510894895308
                     1   0.0011616457  -2.85e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0190756252544
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6835202024
FSD    , D(norm sigma)=   0.0018692588
WamefSD, D(norm sigma)=  -0.0469611515
WmnieSD, D(norm sigma)=   0.1294817790
WmaijDS, D(norm sigma)=   0.0463083159
WabejDS, D(norm sigma)=  -0.0209586852
WnmjeDS, D(norm sigma)=   0.0000963454
WbmfeDS, D(norm sigma)=  -0.0001205621
Fbe_FDD , D(norm sigma)=   0.5377061472
 Fmj_DD, D(norm sigma)=   1.4146489049
WmnijDD, D(norm sigma)=   0.4292434025
WabefDD, D(norm sigma)=   0.3345558149
WmbejDD, D(norm sigma)=  -1.3132185663
WmnefDD XAF, D(norm sigma)=   0.0029447348
WmnefDD XLI, D(norm sigma)=   0.0005821058
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.1996980463
The G Matrix

                0                  1                  2        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975
    1  -0.249403668398986  2.428121526738867  0.575008353789723
    2  -0.019957565704182  0.599642944640455  1.434038412171777
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177255833528
Norm of residual vector 0  after precondition    0.0177255833528
                     1   0.0001188208  -1.04e-03    1.77e-02      N
Norm of residual vector af preconditioning    0.0049705944688
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.5864650443
FSD    , D(norm sigma)=  -0.0019771691
WamefSD, D(norm sigma)=   0.1044201533
WmnieSD, D(norm sigma)=  -0.0623523370
WmaijDS, D(norm sigma)=   0.0423539716
WabejDS, D(norm sigma)=  -0.0167983664
WnmjeDS, D(norm sigma)=   0.0000729219
WbmfeDS, D(norm sigma)=  -0.0002490028
Fbe_FDD , D(norm sigma)=   1.0659776481
 Fmj_DD, D(norm sigma)=   1.7731490744
WmnijDD, D(norm sigma)=   0.4473660131
WabefDD, D(norm sigma)=   0.3518301180
WmbejDD, D(norm sigma)=  -1.3212712357
WmnefDD XAF, D(norm sigma)=   0.0015704494
WmnefDD XLI, D(norm sigma)=   0.0001511626
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.9707084457
The G Matrix

                0                  1                  2                  3        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0070834119265
Norm of residual vector 0  after precondition    0.0070834119265
                     1   0.0000450573  -7.38e-05    7.08e-03      N
Norm of residual vector af preconditioning    0.0010290040633
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.3113796372
FSD    , D(norm sigma)=  -0.0036441714
WamefSD, D(norm sigma)=   0.0567894336
WmnieSD, D(norm sigma)=  -0.0538839121
WmaijDS, D(norm sigma)=   0.0212880370
WabejDS, D(norm sigma)=  -0.0123203235
WnmjeDS, D(norm sigma)=   0.0005719012
WbmfeDS, D(norm sigma)=  -0.0003126441
Fbe_FDD , D(norm sigma)=   3.8694628818
 Fmj_DD, D(norm sigma)=   4.1240002021
WmnijDD, D(norm sigma)=   0.6277653259
WabefDD, D(norm sigma)=   0.3177976057
WmbejDD, D(norm sigma)=  -1.1683530234
WmnefDD XAF, D(norm sigma)=   0.0009448004
WmnefDD XLI, D(norm sigma)=   0.0000012534
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0914870037
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0019155061422
Norm of residual vector 0  after precondition    0.0019155061422
                     1   0.0000529611   7.90e-06    1.92e-03      N
Norm of residual vector af preconditioning    0.0002639165297
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.1203499358
FSD    , D(norm sigma)=   0.0012746081
WamefSD, D(norm sigma)=   0.0554461982
WmnieSD, D(norm sigma)=  -0.0441221860
WmaijDS, D(norm sigma)=   0.0080861660
WabejDS, D(norm sigma)=  -0.0042304161
WnmjeDS, D(norm sigma)=   0.0001641864
WbmfeDS, D(norm sigma)=  -0.0001708040
Fbe_FDD , D(norm sigma)=   6.1056085905
 Fmj_DD, D(norm sigma)=   7.0665298908
WmnijDD, D(norm sigma)=   0.9936229674
WabefDD, D(norm sigma)=   0.3357380301
WmbejDD, D(norm sigma)=  -1.2283370267
WmnefDD XAF, D(norm sigma)=   0.0001119616
WmnefDD XLI, D(norm sigma)=   0.0000726955
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.4101447977
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
    5   0.010788590256870 -0.177946349958769 -0.409659288548892  0.852217222336360  3.050748828831455

                5        

    0  -0.004798207831094
    1  -0.176754816639163
    2  -0.401052520617836
    3   0.845085184016321
    4   3.050404954264372
    5   6.087399472373795
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004507013932
Norm of residual vector 0  after precondition    0.0004507013932
                     1   0.0000613055   8.34e-06    4.51e-04      N
Norm of residual vector af preconditioning    0.0000740788458
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.1763807247
FSD    , D(norm sigma)=   0.0026472455
WamefSD, D(norm sigma)=   0.0433278628
WmnieSD, D(norm sigma)=  -0.0139217737
WmaijDS, D(norm sigma)=   0.0108146523
WabejDS, D(norm sigma)=  -0.0060317599
WnmjeDS, D(norm sigma)=   0.0002109844
WbmfeDS, D(norm sigma)=  -0.0001703157
Fbe_FDD , D(norm sigma)=   4.7645317758
 Fmj_DD, D(norm sigma)=   8.2154817736
WmnijDD, D(norm sigma)=   1.2771805998
WabefDD, D(norm sigma)=   0.3041109409
WmbejDD, D(norm sigma)=  -1.1692228890
WmnefDD XAF, D(norm sigma)=   0.0000427663
WmnefDD XLI, D(norm sigma)=   0.0000102150
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.6053928026
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
    5   0.010788590256870 -0.177946349958769 -0.409659288548892  0.852217222336360  3.050748828831455
    6   0.010790077590332 -0.177964128058557 -0.376633330472731  0.632939841684598  1.985449344121812

                5                  6        

    0  -0.004798207831094  0.023786353769555
    1  -0.176754816639163 -0.178649925086741
    2  -0.401052520617836 -0.368960867924314
    3   0.845085184016321  0.626713936376145
    4   3.050404954264372  1.989275534360544
    5   6.087399472373795  4.349354861993825
    6   4.350960202777038  5.616077042360748
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001814395300
Norm of residual vector 0  after precondition    0.0001814395300
                     1   0.0000639223   2.62e-06    1.81e-04      N
Norm of residual vector af preconditioning    0.0000201612706
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.1342355049
FSD    , D(norm sigma)=   0.0015968225
WamefSD, D(norm sigma)=   0.0151888514
WmnieSD, D(norm sigma)=  -0.0350421109
WmaijDS, D(norm sigma)=   0.0116591957
WabejDS, D(norm sigma)=  -0.0063118090
WnmjeDS, D(norm sigma)=   0.0001307524
WbmfeDS, D(norm sigma)=  -0.0001354146
Fbe_FDD , D(norm sigma)=   3.7359670324
 Fmj_DD, D(norm sigma)=  12.8270750528
WmnijDD, D(norm sigma)=   1.8807352595
WabefDD, D(norm sigma)=   0.2653758677
WmbejDD, D(norm sigma)=  -1.2867025645
WmnefDD XAF, D(norm sigma)=   0.0000944997
WmnefDD XLI, D(norm sigma)=   0.0000525254
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  17.5439194653
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
    5   0.010788590256870 -0.177946349958769 -0.409659288548892  0.852217222336360  3.050748828831455
    6   0.010790077590332 -0.177964128058557 -0.376633330472731  0.632939841684598  1.985449344121812
    7  -0.011864042389913  0.152286157239849  0.201577584765708 -0.307930053348585 -1.116334218717600

                5                  6                  7        

    0  -0.004798207831094  0.023786353769555 -0.001435585022530
    1  -0.176754816639163 -0.178649925086741  0.155471596862744
    2  -0.401052520617836 -0.368960867924314  0.208386298014213
    3   0.845085184016321  0.626713936376145 -0.312177573126080
    4   3.050404954264372  1.989275534360544 -1.117055481159623
    5   6.087399472373795  4.349354861993825 -2.774297390431766
    6   4.350960202777038  5.616077042360748 -4.585902848038879
    7  -2.775235701866332 -4.588616533585534  8.530600213474457
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000342950999
Norm of residual vector 0  after precondition    0.0000342950999
                     1   0.0000645668   6.45e-07    3.43e-05      N
Norm of residual vector af preconditioning    0.0000057019743
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.1772509314
FSD    , D(norm sigma)=   0.0047374062
WamefSD, D(norm sigma)=   0.0183881602
WmnieSD, D(norm sigma)=  -0.0250161067
WmaijDS, D(norm sigma)=   0.0135367070
WabejDS, D(norm sigma)=  -0.0061912509
WnmjeDS, D(norm sigma)=   0.0000308088
WbmfeDS, D(norm sigma)=  -0.0000414331
Fbe_FDD , D(norm sigma)=   3.8191617050
 Fmj_DD, D(norm sigma)=  14.6194115073
WmnijDD, D(norm sigma)=   2.0168168950
WabefDD, D(norm sigma)=   0.2521898155
WmbejDD, D(norm sigma)=  -1.3769034137
WmnefDD XAF, D(norm sigma)=   0.0000158037
WmnefDD XLI, D(norm sigma)=   0.0000007850
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  19.5133883205
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
    5   0.010788590256870 -0.177946349958769 -0.409659288548892  0.852217222336360  3.050748828831455
    6   0.010790077590332 -0.177964128058557 -0.376633330472731  0.632939841684598  1.985449344121812
    7  -0.011864042389913  0.152286157239849  0.201577584765708 -0.307930053348585 -1.116334218717600
    8   0.005345954996670 -0.091463631486587 -0.177898937524045  0.101609030392264 -0.384655999404827

                5                  6                  7                  8        

    0  -0.004798207831094  0.023786353769555 -0.001435585022530 -0.005508510164595
    1  -0.176754816639163 -0.178649925086741  0.155471596862744 -0.096853521819993
    2  -0.401052520617836 -0.368960867924314  0.208386298014213 -0.178035391739857
    3   0.845085184016321  0.626713936376145 -0.312177573126080  0.102519231118075
    4   3.050404954264372  1.989275534360544 -1.117055481159623 -0.381169847997187
    5   6.087399472373795  4.349354861993825 -2.774297390431766 -1.613402525137774
    6   4.350960202777038  5.616077042360748 -4.585902848038879 -3.333180092273233
    7  -2.775235701866332 -4.588616533585534  8.530600213474457  7.561245017544395
    8  -1.611157324259285 -3.330702492041468  7.562846546540696 10.584459856181896
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000072720025
Norm of residual vector 0  after precondition    0.0000072720025
                     1   0.0000647527   1.86e-07    7.27e-06      N
Norm of residual vector af preconditioning    0.0000013553566
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.1115879062
FSD    , D(norm sigma)=   0.0005194675
WamefSD, D(norm sigma)=   0.0192281260
WmnieSD, D(norm sigma)=  -0.0139266306
WmaijDS, D(norm sigma)=   0.0080912841
WabejDS, D(norm sigma)=  -0.0046126333
WnmjeDS, D(norm sigma)=   0.0001398872
WbmfeDS, D(norm sigma)=  -0.0001424330
Fbe_FDD , D(norm sigma)=   3.7248914605
 Fmj_DD, D(norm sigma)=  14.1986501164
WmnijDD, D(norm sigma)=   1.9955529727
WabefDD, D(norm sigma)=   0.2435949627
WmbejDD, D(norm sigma)=  -1.3529736143
WmnefDD XAF, D(norm sigma)=   0.0000322139
WmnefDD XLI, D(norm sigma)=   0.0000180177
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.9306511035
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
    5   0.010788590256870 -0.177946349958769 -0.409659288548892  0.852217222336360  3.050748828831455
    6   0.010790077590332 -0.177964128058557 -0.376633330472731  0.632939841684598  1.985449344121812
    7  -0.011864042389913  0.152286157239849  0.201577584765708 -0.307930053348585 -1.116334218717600
    8   0.005345954996670 -0.091463631486587 -0.177898937524045  0.101609030392264 -0.384655999404827
    9  -0.007382537279001  0.098767574905109  0.115480690146446 -0.009249687682275  0.396413366084113

                5                  6                  7                  8                  9        

    0  -0.004798207831094  0.023786353769555 -0.001435585022530 -0.005508510164595 -0.020013798480418
    1  -0.176754816639163 -0.178649925086741  0.155471596862744 -0.096853521819993  0.097512930258411
    2  -0.401052520617836 -0.368960867924314  0.208386298014213 -0.178035391739857  0.115105230058348
    3   0.845085184016321  0.626713936376145 -0.312177573126080  0.102519231118075 -0.007329749671605
    4   3.050404954264372  1.989275534360544 -1.117055481159623 -0.381169847997187  0.395829569442694
    5   6.087399472373795  4.349354861993825 -2.774297390431766 -1.613402525137774  1.710656425850409
    6   4.350960202777038  5.616077042360748 -4.585902848038879 -3.333180092273233  3.095650930059785
    7  -2.775235701866332 -4.588616533585534  8.530600213474457  7.561245017544395 -6.231681602065261
    8  -1.611157324259285 -3.330702492041468  7.562846546540696 10.584459856181896 -8.646460242048077
    9   1.709640255021323  3.095893843730239 -6.231185127092079 -8.645944124636021 10.020039699052624
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000022759954
Norm of residual vector 0  after precondition    0.0000022759954
                     1   0.0000647907   3.80e-08    2.28e-06      N
Norm of residual vector af preconditioning    0.0000003614154
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.2207832854
FSD    , D(norm sigma)=   0.0035333841
WamefSD, D(norm sigma)=   0.0085260908
WmnieSD, D(norm sigma)=  -0.0238292215
WmaijDS, D(norm sigma)=   0.0163650275
WabejDS, D(norm sigma)=  -0.0086856269
WnmjeDS, D(norm sigma)=   0.0002872007
WbmfeDS, D(norm sigma)=  -0.0001353064
Fbe_FDD , D(norm sigma)=   3.3579230665
 Fmj_DD, D(norm sigma)=  16.1040907811
WmnijDD, D(norm sigma)=   2.2696567042
WabefDD, D(norm sigma)=   0.2537373500
WmbejDD, D(norm sigma)=  -1.3598780440
WmnefDD XAF, D(norm sigma)=   0.0000232318
WmnefDD XLI, D(norm sigma)=   0.0000048530
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  20.8424027765
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646414739056 -0.277186747999579 -0.032908510831975 -0.013993813170840  0.019958011686582
    1  -0.249403668398986  2.428121526738867  0.575008353789723  0.130099226158046 -0.142774841605033
    2  -0.019957565704182  0.599642944640455  1.434038412171777 -0.277236333677131 -0.344366184121596
    3  -0.009333334445442  0.109785699180599 -0.281803242935346  1.458727148256439  0.979049838240746
    4   0.008735032027903 -0.140358260450296 -0.330534749789109  0.967324347111775  3.450904448443822
    5   0.010788590256870 -0.177946349958769 -0.409659288548892  0.852217222336360  3.050748828831455
    6   0.010790077590332 -0.177964128058557 -0.376633330472731  0.632939841684598  1.985449344121812
    7  -0.011864042389913  0.152286157239849  0.201577584765708 -0.307930053348585 -1.116334218717600
    8   0.005345954996670 -0.091463631486587 -0.177898937524045  0.101609030392264 -0.384655999404827
    9  -0.007382537279001  0.098767574905109  0.115480690146446 -0.009249687682275  0.396413366084113
   10   0.003330428805909 -0.070805112700701 -0.199195046385130  0.389127491804899  1.357630801139124

                5                  6                  7                  8                  9        

    0  -0.004798207831094  0.023786353769555 -0.001435585022530 -0.005508510164595 -0.020013798480418
    1  -0.176754816639163 -0.178649925086741  0.155471596862744 -0.096853521819993  0.097512930258411
    2  -0.401052520617836 -0.368960867924314  0.208386298014213 -0.178035391739857  0.115105230058348
    3   0.845085184016321  0.626713936376145 -0.312177573126080  0.102519231118075 -0.007329749671605
    4   3.050404954264372  1.989275534360544 -1.117055481159623 -0.381169847997187  0.395829569442694
    5   6.087399472373795  4.349354861993825 -2.774297390431766 -1.613402525137774  1.710656425850409
    6   4.350960202777038  5.616077042360748 -4.585902848038879 -3.333180092273233  3.095650930059785
    7  -2.775235701866332 -4.588616533585534  8.530600213474457  7.561245017544395 -6.231681602065261
    8  -1.611157324259285 -3.330702492041468  7.562846546540696 10.584459856181896 -8.646460242048077
    9   1.709640255021323  3.095893843730239 -6.231185127092079 -8.645944124636021 10.020039699052624
   10   3.012192873114156  4.177111857088860 -6.680343458556234 -7.905781121239937  8.823842701685969

               10        

    0   0.012986989566302
    1  -0.076571952967146
    2  -0.199243831153212
    3   0.387203607979287
    4   1.362051698976487
    5   3.010340342096779
    6   4.175610714878126
    7  -6.682742205496541
    8  -7.906290873820388
    9   8.823676329822003
   10  11.269639954048333
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000005864523
Norm of residual vector 0  after precondition    0.0000005864523
                     1   0.0000647986   7.96e-09    5.86e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932324   0.0018407   0.0545936   0.0420183  -0.0344033   0.0235632   0.0249402  -0.0954167   0.0026859  -0.0033291
    2  -0.1106492   0.1300206  -0.1691576  -0.2332372   0.1609594  -0.2081462  -0.2050453   0.8749161  -0.0256750   0.0457982
    3   0.0339601  -0.2291704   0.2878370   0.5929708  -0.5756139   0.2001021  -0.0880267   0.3907087   0.0204571   0.0850289
    4   0.0094771  -0.4768877   0.4802107   0.1832749   0.4855264  -0.4489119   0.2177163   0.0622976  -0.0845308  -0.1517891
    5  -0.0016877   0.4298549  -0.1695699   0.2264423  -0.2149964  -0.2997992   0.5950628   0.0937741  -0.1779491  -0.4295485
    6   0.0004130  -0.4686545  -0.1339793  -0.3115020  -0.0939678   0.4192958   0.0711830   0.1222304  -0.0919183  -0.6404958
    7  -0.0001327   0.4689883   0.3488928   0.2199264   0.2648403   0.1842352  -0.4258244  -0.0128808   0.2141862  -0.4511388
    8  -0.0000304   0.2495509   0.4150885  -0.1644021   0.1220702   0.4031634   0.1574504   0.0896402  -0.5896480   0.0558834
    9   0.0000082  -0.1210864  -0.4217214   0.3786452   0.0884660  -0.1426741  -0.4393201  -0.1151387  -0.3406726  -0.2864480
   10   0.0000021  -0.0419765  -0.3406920   0.3977356   0.4130762   0.3590309   0.1558419   0.0634589  -0.2911275   0.2845226
   11  -0.0000004   0.0094036   0.1424912  -0.1826465  -0.2954455  -0.3211328  -0.3458507  -0.1402289  -0.5977301   0.0567449

          11

    1  -0.0002246
    2   0.0030959
    3   0.0073194
    4  -0.0194390
    5  -0.0804810
    6  -0.1879162
    7  -0.2637106
    8   0.4235306
    9   0.4836440
   10  -0.4717347
   11  -0.5023969
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9932324  -0.0009726   0.0588763  -0.0387346   0.0353857  -0.0032845  -0.0896270   0.0431084   0.0034070   0.0000864
    2   0.1106492  -0.1315558  -0.2103186   0.2160145  -0.1966598   0.0556192   0.8230282  -0.3914384  -0.0461367  -0.0032287
    3  -0.0339601   0.2322789   0.3644685  -0.6587670   0.4720482  -0.1279118   0.3572217  -0.1680972  -0.0859027  -0.0071421
    4  -0.0094771   0.4820284   0.5475889   0.0534879  -0.5241921   0.4113303  -0.0091951  -0.1203011   0.1524371   0.0216842
    5   0.0016877  -0.4339595  -0.1233120  -0.2978264   0.1181507   0.6043358  -0.1473789  -0.3149866   0.4284022   0.0944052
    6  -0.0004130   0.4680918  -0.1983128   0.2680568   0.3155551  -0.2384565  -0.0322194  -0.2351645   0.6332596   0.2230625
    7   0.0001328  -0.4660365   0.4244357  -0.0478324  -0.2269100  -0.4260899   0.1526655   0.2212923   0.4368068   0.3128622
    8   0.0000303  -0.2418542   0.3850940   0.2914350   0.1303258  -0.2336191  -0.2385338  -0.5704538  -0.0280110  -0.5005936
    9  -0.0000082   0.1116126  -0.3344654  -0.4526538  -0.4210719  -0.2693032  -0.0195040  -0.0029493   0.3163630  -0.5633268
   10  -0.0000017   0.0285590  -0.1573683  -0.2496593  -0.3211803  -0.2839079  -0.2890598  -0.5227554  -0.3017068   0.5243904
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932324   0.0018407   0.0545936   0.0420183  -0.0344033   0.0235632   0.0249402  -0.0954167   0.0026859  -0.0033291
    2  -0.1106492   0.1300206  -0.1691576  -0.2332372   0.1609594  -0.2081462  -0.2050453   0.8749161  -0.0256750   0.0457982
    3   0.0339601  -0.2291704   0.2878370   0.5929708  -0.5756139   0.2001021  -0.0880267   0.3907087   0.0204571   0.0850289
    4   0.0094771  -0.4768877   0.4802107   0.1832749   0.4855264  -0.4489119   0.2177163   0.0622976  -0.0845308  -0.1517891
    5  -0.0016877   0.4298549  -0.1695699   0.2264423  -0.2149964  -0.2997992   0.5950628   0.0937741  -0.1779491  -0.4295485
    6   0.0004130  -0.4686545  -0.1339793  -0.3115020  -0.0939678   0.4192958   0.0711830   0.1222304  -0.0919183  -0.6404958
    7  -0.0001327   0.4689883   0.3488928   0.2199264   0.2648403   0.1842352  -0.4258244  -0.0128808   0.2141862  -0.4511388
    8  -0.0000304   0.2495509   0.4150885  -0.1644021   0.1220702   0.4031634   0.1574504   0.0896402  -0.5896480   0.0558834
    9   0.0000082  -0.1210864  -0.4217214   0.3786452   0.0884660  -0.1426741  -0.4393201  -0.1151387  -0.3406726  -0.2864480
   10   0.0000021  -0.0419765  -0.3406920   0.3977356   0.4130762   0.3590309   0.1558419   0.0634589  -0.2911275   0.2845226
   11  -0.0000004   0.0094036   0.1424912  -0.1826465  -0.2954455  -0.3211328  -0.3458507  -0.1402289  -0.5977301   0.0567449

          11

    1  -0.0002246
    2   0.0030959
    3   0.0073194
    4  -0.0194390
    5  -0.0804810
    6  -0.1879162
    7  -0.2637106
    8   0.4235306
    9   0.4836440
   10  -0.4717347
   11  -0.5023969

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6971196645
<R|R> =   1.0000000000000002
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.002       14.2   0.0000647986   -75.6971196645

Largest components of excited wave function #1:
	RIA alpha
	          2   5         0.0195731818
	          3   1        -0.0089752772
	          1   5         0.0000049988
	          3   0         0.0000035349
	          3   3         0.0000030424
	Ria beta
	          2   6        -0.9913480095
	          2   5         0.0601426549
	          1   6        -0.0000228372
	          1   5         0.0000011773
	RIJAB alpha
	  1   2   0   5        -0.0006730291
	  1   2   5   0         0.0006730291
	  2   1   0   5         0.0006730291
	  2   1   5   0        -0.0006730291
	  1   2   2   5         0.0004138613
	Rijab beta
	  4   2   8   5        -0.0196883228
	  4   2   7   5         0.0195790266
	  2   1   5   3         0.0116736764
	  2   1   5   0         0.0106897224
	  2   0   5   3        -0.0010387292
	RIjAb alpha,beta
	  3   2   5   5         0.0490880515
	  2   1   0   6        -0.0396317812
	  2   2   1   5        -0.0375664168
	  3   2   5   6         0.0302154075
	  4   2   8   5        -0.0276747364

	Total # of sigma evaluations: 11
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008

user time   =       0.17 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:22 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684474559914825
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589011983405413
	Reference energy    (CC_INFO) =  -75.589011983405385
	CCSD energy         (CC_INFO) =   -0.108172479753324
	Total CCSD energy   (CC_INFO) =  -75.697184463158706

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0000647986   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997600559429654    2.181e-02
	   2         0.997546135875415    1.034e-02
	   3         0.998032247031634    4.093e-03
	   4         0.998152122464955    8.969e-04
	   5         0.998163073875977    1.576e-04
	   6         0.998167043887422    3.375e-05
	   7         0.998168539751883    9.345e-06
	   8         0.998168985003580    2.585e-06
	   9         0.998169079805667    5.974e-07
	  10         0.998169090419738    1.228e-07
	  11         0.998169088518586    2.589e-08

	Initial  <L|R>  =        0.9971475423
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860700350
	L2 * R2 =        0.0139299650
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001024468482183

	Largest LIA Amplitudes:
	          2   0         0.0201145792
	          3   6        -0.0094420152
	          1   0         0.0000049520
	          3   5         0.0000040758
	          3   0         0.0000033862
	          3   0         0.0000021745
	          0   0         0.0000003185
	          3   0        -0.0000000125

	Largest Lia Amplitudes:
	          2   1        -0.9904617611
	          2   0         0.0615085578
	          1   1        -0.0000247174
	          1   0         0.0000009867
	          0   0         0.0000003909
	          0   1         0.0000003218

	Largest LIJAB Amplitudes:
	  3   2   3   0         0.0003754585
	  4   2   8   5        -0.0003115743
	  4   2   7   5         0.0003112451
	  2   1   5   3         0.0002888214
	  2   1   5   0        -0.0002222575
	  2   1   5   2         0.0002089952
	  3   2   2   0        -0.0001508282
	  3   1   2   1         0.0001061121
	  3   1   3   1         0.0000787157
	  3   2   8   7        -0.0000592379

	Largest Lijab Amplitudes:
	  4   2   7   5         0.0248259087
	  4   2   8   5        -0.0246273035
	  2   1   6   0         0.0237361433
	  2   1   5   3         0.0142683407
	  2   1   5   0         0.0141067994
	  4   2   7   6         0.0118670914
	  2   1   6   2        -0.0102719094
	  4   2   8   6        -0.0077715498
	  2   1   6   3         0.0072513693
	  4   2   9   6        -0.0039620568

	Largest LIjAb Amplitudes:
	  3   2   5   5         0.0528335779
	  2   2   1   5        -0.0422944186
	  2   1   0   6        -0.0362296082
	  2   2   1   6         0.0331101509
	  4   2   8   5        -0.0323360004
	  4   2   7   5         0.0302317992
	  3   2   5   6         0.0263732845
	  1   2   3   5         0.0262965905
	  1   2   0   5         0.0245404823
	  2   4   7   6        -0.0197550079

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684474559914825
	SCF energy          (chkpt)   =  -75.589011983405413
	Reference energy    (file100) =  -75.589011983405385
	CCSD energy         (CC_INFO) =   -0.108172479753324
	Total CCSD energy   (CC_INFO) =  -75.697184463158706

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647986   0.00000000

energy:    0.0000647986
XIA amplitudes: norm=   0.063442696727012 dot=   0.004024975767996
X1 amplitudes:  norm=   0.077032210734884 dot=   0.005933961490704
Norm of Xi:    1.399030747423700
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684474559914825
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589011983405413
	Reference energy    (CC_INFO) =  -75.589011983405385
	CCSD energy         (CC_INFO) =   -0.108172479753324
	Total CCSD energy   (CC_INFO) =  -75.697184463158706
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113347560194522    0.000e+00
	   1         0.147921756336036    5.479e-02
	   2         0.157954944167097    1.462e-02
	   3         0.160066352859774    3.390e-03
	   4         0.160235956236501    7.095e-04
	   5         0.160233230629590    1.596e-04
	   6         0.160229611808783    5.398e-05
	   7         0.160228140615428    1.735e-05
	   8         0.160228292828772    4.285e-06
	   9         0.160228460489183    8.755e-07
	  10         0.160228478104803    2.649e-07
	  11         0.160228464477410    7.689e-08

	Largest LIA Amplitudes:
	          2   1        -0.0325435650
	          3   5        -0.0317362827
	          1   0         0.0130810928
	          4   8        -0.0126424084
	          1   3         0.0091157332
	          4   7         0.0087091674
	          1   2        -0.0070041762
	          4   9         0.0010550084
	          0   3         0.0006273213
	          0   0         0.0003479599

	Largest Lia Amplitudes:
	          1   0        -0.0298923743
	          4   7        -0.0167316239
	          1   2         0.0126940430
	          4   9         0.0092387442
	          2   1        -0.0066959256
	          4   8         0.0058058732
	          1   3        -0.0048480834
	          0   3        -0.0003234224
	          0   0        -0.0003000548
	          1   4         0.0002516179

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0276355212
	  4   3   8   5         0.0202728524
	  4   2   8   1        -0.0196251050
	  4   3   7   5        -0.0188355502
	  4   2   7   1         0.0182268374
	  3   1   5   3        -0.0127866235
	  2   1   3   1        -0.0121541834
	  3   1   5   0        -0.0105668675
	  2   1   1   0         0.0101157034
	  4   1   7   0        -0.0097121556

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0104680516
	  4   1   8   3         0.0087544024
	  4   1   8   0         0.0082452582
	  4   1   7   3        -0.0074193712
	  4   2   7   1        -0.0056862390
	  4   2   8   1         0.0051147710
	  2   1   1   0        -0.0040895291
	  4   1   7   2         0.0033807107
	  2   1   3   1         0.0026815468
	  4   1   8   2        -0.0017611588

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0349568652
	  4   4   8   8        -0.0330003687
	  4   4   7   7        -0.0290442773
	  4   4   8   7         0.0277140128
	  4   4   7   8         0.0270568153
	  2   4   1   8        -0.0265416584
	  3   4   5   8         0.0261115570
	  2   4   1   7         0.0251855419
	  3   4   5   7        -0.0243655769
	  4   1   8   0         0.0238329976

	Iterations converged.

Norm of Zeta:    0.160228464477410
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684474559914825
	SCF energy          (chkpt)   =  -75.589011983405413
	Reference energy    (file100) =  -75.589011983405385
	CCSD energy         (CC_INFO) =   -0.108172479753324
	Total CCSD energy   (CC_INFO) =  -75.697184463158706

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647986   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.794871661471837
	IJKL energy                =    0.028488481423165
	IJKA energy                =   -0.012304798254570
	IJAB energy                =   -0.152573019156206
	IBJA energy                =   -0.742755048176732
	CIAB energy                =   -0.047230049727008
	ABCD energy                =    0.023395092881470
	Total two-electron energy  =   -0.902979341009881
	Total EOM CCSD correlation energy        =   -0.108107679538044
	CCSD correlation + EOM excitation energy =   -0.108107681141182
	Total EOM CCSD energy                    =  -75.697119662943436

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.618370803614383
	Kinetic energy (corr)  =   -0.044361905742810
	Kinetic energy (total) =   75.574008897871579
	-V/T (ref)             =    1.999611750162070
	-V/T (corr)            =   -1.438409214889454
	-V/T (total)           =    2.001629866763500

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.269658528335299
	IJKL energy                =   -6.651544133280842
	IJKA energy                =   -0.027721782835682
	IJAB energy                =   -0.152573019156206
	IBJA energy                =    6.477907684244926
	CIAB energy                =   -0.047230049727008
	ABCD energy                =    0.023395092881470
	Total two-electron energy  =   -0.377766207873342
	Total EOM CCSD correlation energy        =   -0.108107679538043
	CCSD correlation + EOM excitation energy =   -0.108107681141182
	Total EOM CCSD energy                    =  -75.697119662943422

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.269658528335299
	IJKL energy                =   -6.651544133280844
	IJKA energy                =   -0.027721782835682
	IJAB energy                =   -0.347097780323173
	IBJA energy                =    6.672432445411888
	CIAB energy                =   -0.047230049727008
	ABCD energy                =    0.023395092881470
	Total two-electron energy  =   -0.377766207873349
	Total EOM CCSD correlation energy        =   -0.108107679538050
	CCSD correlation + EOM excitation energy =   -0.108107681141182
	Total EOM CCSD energy                    =  -75.697119662943436
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217043
     2      2          0        0.86245521
     2      3          0        0.94974643
     2      4          0        0.84931687
     2      5          1        1.46485445
     2      6          1        1.10393445
     2      7          1        0.78565058
     2      8          1        0.53379907
     2      9          1        0.36666230
     2     10          1        0.21521766
     3     11          0        0.36142387
     3     12          0        0.00667240
     1     13          0        0.36142387
     1     14          0        0.00667240


 -Atomic bond populations :

           1           2           3

    1   0.1480705   0.2183668  -0.0017184
    2   0.2183668   6.6296875   0.2183668
    3  -0.0017184   0.2183668   0.1480705


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.368096        +0.631904
       2            8.263807        -0.263807
       3            0.368096        +0.631904


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   1.62519052e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.00151 D  =   5.04240965e-33 C*m  =   0.00059474 a.u.
    |mu|   =   0.00151 D  =   5.04240965e-33 C*m  =   0.00059474 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8999421364          0.0005504187
    2      8            0.0000000000          0.0000000000         -0.0000693628
    3      1            0.0000000000          1.8999421364          0.0005504187


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46211085     0.00000000   -0.08244243    0.00001059
       2      -21.81759941     0.00000000    0.00000000   -0.00005211
       3       -0.46211085     0.00000000    0.08244243    0.00001059


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.96669949           -1.57788040           -1.03433688
       2          -1233.04310484        -1237.00592612        -1238.19768954
       3             -0.96669949           -1.57788040           -1.03433688

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00098295
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00098295


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22627277           -0.38490814            0.15863538
       2              3.03913533           -0.92368595           -2.11544938
       3              0.22627277           -0.38490814            0.15863538

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00098295
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00098295


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28480115
       2            295.09289789
       3              0.28480115


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249839315818747
    One-electron Darwin term     :   0.197516833931447
    Total one-electron MVD terms :   -0.052322481887301

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:23 2008


	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6844745599
	Total SCF Energy            =       -75.5890119834

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

user time   =       0.01 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000    -0.000052884431     0.000005948442
       2        0.000000000000     0.000000000000    -0.000011896884
       3        0.000000000000     0.000052884431     0.000005948442

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:23 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8999421364   0.0005504187
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0000693628
  1.0     1.00782503   0.0000000000   1.8999421364   0.0005504187
                       0.0000000000  -0.0000528844   0.0000059484
                       0.0000000000   0.0000000000  -0.0000118969
                       0.0000000000   0.0000528844   0.0000059484

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00540621)
    (2 2 3) (1.00540621)
Bends
    (3 1 2 3) (179.96261901)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6971196645

Taking geometry step number 8

BuB^t Determinant: 2.450655e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 6 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00540621   -0.00043572   -0.00005657    1.00534964
 2    1.00540621   -0.00043572   -0.00005657    1.00534964
 3    3.14094023    0.00004913    0.00067242    3.14161265
   MAX force:    0.0004357160   RMS force:    0.0003568896

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000144553962  0.000023112789
    3  0.000008457988  0.000023090909
    4  0.000008449959  0.000023090922
    5  0.000008449964  0.000023090922
    6  0.000008449963  0.000023090915
    7  0.000008449957  0.000023090902
    8  0.000008449954  0.000023090909
    9  0.000008449958  0.000023090915
   10  0.000008449959  0.000023090912
   11  0.000008449959  0.000023090912
   12  0.000008449957  0.000023090909
   13  0.000008449959  0.000023090922
   14  0.000008449964  0.000023090922
   15  0.000008449963  0.000023090915
   16  0.000008449959  0.000023090912
   17  0.000008449960  0.000023090922
   18  0.000008449963  0.000023090915
   19  0.000008449959  0.000023090912
   20  0.000008449960  0.000023090922
   21  0.000008449962  0.000023090915
   22  0.000008449960  0.000023090912
   23  0.000008449957  0.000023090909
   24  0.000008449959  0.000023090922
   25  0.000008449964  0.000023090922
   26  0.000008449962  0.000023090915
   27  0.000008449960  0.000023090912
   28  0.000008449957  0.000023090909
   29  0.000008449958  0.000023090915
   30  0.000008449958  0.000023090909
   31  0.000008449959  0.000023090922
   32  0.000008449963  0.000023090915
   33  0.000008449958  0.000023090909
   34  0.000008449959  0.000023090925
   35  0.000008449965  0.000023090922
   36  0.000008449962  0.000023090912
   37  0.000008449956  0.000023090909
   38  0.000008449960  0.000023090925
   39  0.000008449963  0.000023090912
   40  0.000008449957  0.000023090909
   41  0.000008449958  0.000023090915
   42  0.000008449958  0.000023090909
   43  0.000008449958  0.000023090915
   44  0.000008449959  0.000023090912
   45  0.000008449958  0.000023090912
   46  0.000008449958  0.000023090912
   47  0.000008449958  0.000023090912
   48  0.000008449959  0.000023090915
   49  0.000008449960  0.000023090912
   50  0.000008449957  0.000023090912
   51  0.000008449961  0.000023090925
   52  0.000008449964  0.000023090915
   53  0.000008449957  0.000023090909
   54  0.000008449960  0.000023090925
   55  0.000008449962  0.000023090912
   56  0.000008449961  0.000023090925
   57  0.000008449964  0.000023090915
   58  0.000008449957  0.000023090909
   59  0.000008449960  0.000023090925
   60  0.000008449962  0.000023090912
Could not converge new geometry in 60 iterations.
Scaling back displacements by half...

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000072276981  0.000000012820
    3  0.000000006989  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8998887623   0.0002667664
  8.0   0.0000000000   0.0000000000  -0.0000336174
  1.0   0.0000000000   1.8998887623   0.0002667664

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008


             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6847188781691

  using old vector from file30 as initial guess
  energy from old vector:   -75.58901198

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.294857e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5890136179    8.427373e+01    0.000000e+00    0.000000e+00
    2       -75.5890136221    4.238117e-09    2.284736e-06    4.397995e-05
    3       -75.5890136240    1.889973e-09    1.618042e-06    2.454603e-05
    4       -75.5890136247    6.607195e-10    9.634792e-07    1.349862e-05
    5       -75.5890136249    2.623892e-10    6.788932e-07    9.385596e-06
    6       -75.5890136250    1.093809e-10    4.935345e-07    6.226763e-06
    7       -75.5890136251    4.422418e-11    3.421967e-07    3.940917e-06
    8       -75.5890136251    1.621459e-11    2.209621e-07    2.379693e-06
    9       -75.5890136251    5.627498e-12    1.373881e-07    1.395038e-06
   10       -75.5890136251    1.890044e-12    8.242633e-08    7.967333e-07
   11       -75.5890136251    6.110668e-13    4.791781e-08    4.464282e-07
   12       -75.5890136251    1.705303e-13    2.718677e-08    2.472416e-07
   13       -75.5890136251    4.263256e-14    1.515056e-08    1.362809e-07
   14       -75.5890136251    1.421085e-14    8.342528e-09    7.519176e-08
   15       -75.5890136251    0.000000e+00    4.571971e-09    4.173430e-08
   16       -75.5890136251    2.842171e-14    2.511060e-09    2.336375e-08
   17       -75.5890136251   -1.421085e-14    1.389035e-09    1.318611e-08
   18       -75.5890136251   -1.421085e-14    7.753679e-10    7.480073e-09
   19       -75.5890136251   -1.421085e-14    4.361225e-10    4.246730e-09
   20       -75.5890136251    0.000000e+00    2.462983e-10    2.404186e-09
   21       -75.5890136251    1.421085e-14    1.392056e-10    1.354740e-09
   22       -75.5890136251    2.842171e-14    7.862761e-11    7.598368e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.044614     2A1     -1.753880     1B2     -1.218473  
   3A1     -0.965147  

  Singly occupied orbitals
   1B1     -0.661515  

  Unoccupied orbitals
   4A1     -0.158642     2B2     -0.015357     5A1      0.476055  
   2B1      0.479638     6A1      0.564796     3B2      0.779715  
   4B2      1.115094     7A1      1.142686     8A1     42.806349  


      * SCF total energy   =     -75.589013625095
        kinetic energy     =      75.618458468270
        nuc. attr. energy  =    -193.122243048416
        elec. rep. energy  =      41.914770955051
        potential energy   =    -151.207472093365
        virial theorem     =       2.000389538661
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68471887816909
	SCF energy          (chkpt) =    -75.58901362509488

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:24 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68471887816909
	SCF energy          (chkpt) =    -75.58901362509488

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.50378458014625
	Two-electron (AA) energy     =     15.56073986028703
	Two-electron (BB) energy     =      9.48754804423591
	Two-electron (AB) energy     =     20.70590812462078
	Two-electron energy          =     33.23005207688225
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.58901362509491
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.684718878169093
	SCF energy          (chkpt)   =  -75.589013625094879
	Reference energy    (file100) =  -75.589013625094907

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108172215026326    0.000e+00    0.007454    0.014086    0.014086
     1        -0.108171070559423    3.748e-05    0.007454    0.014086    0.014086
     2        -0.108170933936251    1.206e-05    0.007454    0.014086    0.014086
     3        -0.108170816338138    6.463e-06    0.007454    0.014086    0.014086
     4        -0.108170828461017    1.873e-06    0.007454    0.014086    0.014086
     5        -0.108170825932103    3.674e-07    0.007454    0.014086    0.014086
     6        -0.108170826705484    1.613e-07    0.007454    0.014086    0.014086
     7        -0.108170826437306    8.064e-08    0.007454    0.014086    0.014086

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0096898612
	          4   8        -0.0095124583
	          1   0         0.0093523773
	          1   3         0.0068070869
	          1   2        -0.0067663608
	          2   1         0.0038241995
	          4   7         0.0033491095
	          4   9         0.0015689020
	          0   3         0.0006622141
	          0   0         0.0003905931

	Largest Tia Amplitudes:
	          1   0        -0.0328344986
	          2   1         0.0243475859
	          4   7        -0.0207314248
	          1   2         0.0128382109
	          4   9         0.0094198053
	          4   8         0.0069740816
	          1   3        -0.0058715448
	          0   3        -0.0002867907
	          1   4         0.0002760277
	          0   0        -0.0002663531

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0270811067
	  4   2   8   1        -0.0202797420
	  4   3   8   5         0.0201931427
	  4   2   7   1         0.0191574569
	  4   3   7   5        -0.0189460724
	  2   1   3   1        -0.0125214649
	  3   1   5   3        -0.0123828596
	  3   1   5   0        -0.0109336260
	  4   1   7   0        -0.0102397463
	  2   1   1   0         0.0101496511

	Largest Tijab Amplitudes:
	  4   2   8   1        -0.0198140979
	  4   2   7   1         0.0196911477
	  2   1   3   1        -0.0117523620
	  2   1   1   0         0.0107549887
	  4   1   7   0        -0.0107083433
	  4   1   8   3         0.0087889289
	  4   1   8   0         0.0082433915
	  4   1   7   3        -0.0074851036
	  4   1   7   2         0.0035553743
	  4   1   8   2        -0.0017959036

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0513389488
	  3   1   0   6        -0.0402997957
	  4   4   0   0        -0.0362079763
	  3   2   5   1         0.0359107040
	  4   4   8   8        -0.0331337332
	  4   4   7   7        -0.0294514741
	  4   2   8   1        -0.0278643414
	  4   4   8   7         0.0278000292
	  4   4   7   8         0.0272555156
	  2   4   1   8        -0.0268979981

	SCF energy       (chkpt)   =  -75.589013625094879
	Reference energy (file100) =  -75.589013625094907
	CCSD correlation energy    =   -0.108170826437306
      * CCSD total energy          =  -75.697184451532209

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.14 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:24 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.684718878169093
	SCF energy          (chkpt)   =  -75.589013625094879
	Reference energy    (file100) =  -75.589013625094907
	CCSD energy         (file100) =   -0.108170826437306

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.6922659669
Fmi   dot Fmi   total  901.7417783323
Fme   dot Fme   total    0.0035970679
WMBIJ dot WMBIJ total    1.4943599375
Wmbij dot Wmbij total    1.0101662445
WMbIj dot WMbIj total    3.0749554191
WmBiJ dot WmBiJ total    3.1134477270
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7969635855
SigmaSS, D(norm sigma)=  -0.8492545564
SigmaSS, D(norm sigma)=  -0.0898224629
SigmaSS, D(norm sigma)=  -0.8009678316
SigmaSS, D(norm sigma)=   0.5346623813
SigmaSS, D(norm sigma)=   0.4827365294
SigmaSS, D(norm sigma)=  -1.0210106535
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9588021192
SigmaSS, D(norm sigma)=  -0.9824502507
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9701953728
SigmaSS, D(norm sigma)=  -0.9701953728
SigmaSS, D(norm sigma)=   0.9701953728
SigmaSS, D(norm sigma)=   0.0224236902
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000000162830107  0.000000000000000
    1  (  1)  0.000002289610562  0.000000000000000
    2  (  2)  0.012724434615112  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000001643185485 -0.012904932533653  0.000001336948692  0.000001746811917 -0.000000005870614

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000000231439082  0.000000148363127
    1  (  1) -0.000000739660507 -0.000011122347991
    2  (  2)  0.043777002192240 -0.998876932070188

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0296460965
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3739989339
WabejDS, D(norm sigma)=  -0.1401815199
WnmjeDS, D(norm sigma)=   0.0000483654
WbmfeDS, D(norm sigma)=   0.0033086907
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2668205666
The G Matrix

                0        

    0   0.029646096487030
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2651684817542
Norm of residual vector 0  after precondition    0.2651684817542
                     1   0.0296460965   2.96e-02    2.65e-01      N
Norm of residual vector af preconditioning    0.0793518718712
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000070489
FSD    , D(norm sigma)=   0.0190268539
WamefSD, D(norm sigma)=   0.2886945163
WmnieSD, D(norm sigma)=   0.0275282190
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8745442500
 Fmj_DD, D(norm sigma)=   2.1945003645
WmnijDD, D(norm sigma)=   0.6941609319
WabefDD, D(norm sigma)=   0.5022686653
WmbejDD, D(norm sigma)=  -1.8714491920
WmnefDD XAF, D(norm sigma)=   0.0157049545
WmnefDD XLI, D(norm sigma)=   0.0003343460
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7453209583
The G Matrix

                0                  1        

    0   0.029646096487030 -0.277186332533288
    1  -0.249403889504631  2.428143125163748
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510892820274
Norm of residual vector 0  after precondition    0.0510892820274
                     1   0.0011615989  -2.85e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0190753975570
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6835257240
FSD    , D(norm sigma)=   0.0018691681
WamefSD, D(norm sigma)=  -0.0469599246
WmnieSD, D(norm sigma)=   0.1294811157
WmaijDS, D(norm sigma)=   0.0463084910
WabejDS, D(norm sigma)=  -0.0209586094
WnmjeDS, D(norm sigma)=   0.0000963449
WbmfeDS, D(norm sigma)=  -0.0001205674
Fbe_FDD , D(norm sigma)=   0.5377075933
 Fmj_DD, D(norm sigma)=   1.4146619269
WmnijDD, D(norm sigma)=   0.4292438372
WabefDD, D(norm sigma)=   0.3345559051
WmbejDD, D(norm sigma)=  -1.3132207573
WmnefDD XAF, D(norm sigma)=   0.0029446907
WmnefDD XLI, D(norm sigma)=   0.0005821033
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.1997170414
The G Matrix

                0                  1                  2        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468
    1  -0.249403889504631  2.428143125163748  0.575009472445710
    2  -0.019957361433680  0.599643711208520  1.434055160163205
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177251719792
Norm of residual vector 0  after precondition    0.0177251719792
                     1   0.0001187964  -1.04e-03    1.77e-02      N
Norm of residual vector af preconditioning    0.0049704202961
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.5864672493
FSD    , D(norm sigma)=  -0.0019770520
WamefSD, D(norm sigma)=   0.1044191826
WmnieSD, D(norm sigma)=  -0.0623524152
WmaijDS, D(norm sigma)=   0.0423540126
WabejDS, D(norm sigma)=  -0.0167982158
WnmjeDS, D(norm sigma)=   0.0000729271
WbmfeDS, D(norm sigma)=  -0.0002490106
Fbe_FDD , D(norm sigma)=   1.0659888925
 Fmj_DD, D(norm sigma)=   1.7731758468
WmnijDD, D(norm sigma)=   0.4473703011
WabefDD, D(norm sigma)=   0.3518296861
WmbejDD, D(norm sigma)=  -1.3212784687
WmnefDD XAF, D(norm sigma)=   0.0015704405
WmnefDD XLI, D(norm sigma)=   0.0001511577
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.9707445338
The G Matrix

                0                  1                  2                  3        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0070831224961
Norm of residual vector 0  after precondition    0.0070831224961
                     1   0.0000450401  -7.38e-05    7.08e-03      N
Norm of residual vector af preconditioning    0.0010289371484
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.3113795796
FSD    , D(norm sigma)=  -0.0036445641
WamefSD, D(norm sigma)=   0.0567876199
WmnieSD, D(norm sigma)=  -0.0538822928
WmaijDS, D(norm sigma)=   0.0212882978
WabejDS, D(norm sigma)=  -0.0123203780
WnmjeDS, D(norm sigma)=   0.0005719031
WbmfeDS, D(norm sigma)=  -0.0003126369
Fbe_FDD , D(norm sigma)=   3.8695728938
 Fmj_DD, D(norm sigma)=   4.1241306831
WmnijDD, D(norm sigma)=   0.6277778841
WabefDD, D(norm sigma)=   0.3177941980
WmbejDD, D(norm sigma)=  -1.1683620393
WmnefDD XAF, D(norm sigma)=   0.0009447779
WmnefDD XLI, D(norm sigma)=   0.0000012536
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0917271796
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0019153807797
Norm of residual vector 0  after precondition    0.0019153807797
                     1   0.0000529436   7.90e-06    1.92e-03      N
Norm of residual vector af preconditioning    0.0002638891881
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.1203157467
FSD    , D(norm sigma)=   0.0012750251
WamefSD, D(norm sigma)=   0.0554595972
WmnieSD, D(norm sigma)=  -0.0441398744
WmaijDS, D(norm sigma)=   0.0080869850
WabejDS, D(norm sigma)=  -0.0042311209
WnmjeDS, D(norm sigma)=   0.0001642255
WbmfeDS, D(norm sigma)=  -0.0001708283
Fbe_FDD , D(norm sigma)=   6.1059203903
 Fmj_DD, D(norm sigma)=   7.0669012109
WmnijDD, D(norm sigma)=   0.9936674730
WabefDD, D(norm sigma)=   0.3357369089
WmbejDD, D(norm sigma)=  -1.2283611699
WmnefDD XAF, D(norm sigma)=   0.0001119715
WmnefDD XLI, D(norm sigma)=   0.0000726935
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.4108092340
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
    5   0.010789102663984 -0.177953110384045 -0.409669655225037  0.852251979799688  3.050908230632519

                5        

    0  -0.004797879676323
    1  -0.176760891899139
    2  -0.401062187760033
    3   0.845119579897670
    4   3.050564288727214
    5   6.087825794450062
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004506509308
Norm of residual vector 0  after precondition    0.0004506509308
                     1   0.0000612869   8.34e-06    4.51e-04      N
Norm of residual vector af preconditioning    0.0000740689366
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.1763522870
FSD    , D(norm sigma)=   0.0026483372
WamefSD, D(norm sigma)=   0.0433244415
WmnieSD, D(norm sigma)=  -0.0139208775
WmaijDS, D(norm sigma)=   0.0108153716
WabejDS, D(norm sigma)=  -0.0060320966
WnmjeDS, D(norm sigma)=   0.0002109778
WbmfeDS, D(norm sigma)=  -0.0001703197
Fbe_FDD , D(norm sigma)=   4.7647676839
 Fmj_DD, D(norm sigma)=   8.2158920105
WmnijDD, D(norm sigma)=   1.2772366059
WabefDD, D(norm sigma)=   0.3041110071
WmbejDD, D(norm sigma)=  -1.1692421318
WmnefDD XAF, D(norm sigma)=   0.0000427408
WmnefDD XLI, D(norm sigma)=   0.0000102123
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.6060462500
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
    5   0.010789102663984 -0.177953110384045 -0.409669655225037  0.852251979799688  3.050908230632519
    6   0.010790882458133 -0.177977526774482 -0.376657061638415  0.632971887000100  1.985585183260484

                5                  6        

    0  -0.004797879676323  0.023788198516897
    1  -0.176760891899139 -0.178663650830835
    2  -0.401062187760033 -0.368985626209081
    3   0.845119579897670  0.626746912686052
    4   3.050564288727214  1.989411669456474
    5   6.087825794450062  4.349689567671033
    6   4.351295158277494  5.616447770820971
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001814163839
Norm of residual vector 0  after precondition    0.0001814163839
                     1   0.0000639034   2.62e-06    1.81e-04      N
Norm of residual vector af preconditioning    0.0000201588056
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.1341801223
FSD    , D(norm sigma)=   0.0015972427
WamefSD, D(norm sigma)=   0.0151946902
WmnieSD, D(norm sigma)=  -0.0350594109
WmaijDS, D(norm sigma)=   0.0116628764
WabejDS, D(norm sigma)=  -0.0063140139
WnmjeDS, D(norm sigma)=   0.0001308069
WbmfeDS, D(norm sigma)=  -0.0001354703
Fbe_FDD , D(norm sigma)=   3.7360652073
 Fmj_DD, D(norm sigma)=  12.8273761715
WmnijDD, D(norm sigma)=   1.8807722512
WabefDD, D(norm sigma)=   0.2653786390
WmbejDD, D(norm sigma)=  -1.2867206881
WmnefDD XAF, D(norm sigma)=   0.0000944991
WmnefDD XLI, D(norm sigma)=   0.0000525247
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  17.5442754482
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
    5   0.010789102663984 -0.177953110384045 -0.409669655225037  0.852251979799688  3.050908230632519
    6   0.010790882458133 -0.177977526774482 -0.376657061638415  0.632971887000100  1.985585183260484
    7  -0.011864009493116  0.152284477085353  0.201570102988321 -0.307932780304080 -1.116392881241455

                5                  6                  7        

    0  -0.004797879676323  0.023788198516897 -0.001434850102673
    1  -0.176760891899139 -0.178663650830835  0.155469457351399
    2  -0.401062187760033 -0.368985626209081  0.208378668735910
    3   0.845119579897670  0.626746912686052 -0.312180082493260
    4   3.050564288727214  1.989411669456474 -1.117113981216398
    5   6.087825794450062  4.349689567671033 -2.774495733550428
    6   4.351295158277494  5.616447770820971 -4.586199860701860
    7  -2.775433809962447 -4.588913310422405  8.530903634459488
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000342907207
Norm of residual vector 0  after precondition    0.0000342907207
                     1   0.0000645479   6.44e-07    3.43e-05      N
Norm of residual vector af preconditioning    0.0000057010841
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.1772355523
FSD    , D(norm sigma)=   0.0047385443
WamefSD, D(norm sigma)=   0.0183896488
WmnieSD, D(norm sigma)=  -0.0250249969
WmaijDS, D(norm sigma)=   0.0135396171
WabejDS, D(norm sigma)=  -0.0061927104
WnmjeDS, D(norm sigma)=   0.0000308210
WbmfeDS, D(norm sigma)=  -0.0000414404
Fbe_FDD , D(norm sigma)=   3.8193655314
 Fmj_DD, D(norm sigma)=  14.6194303301
WmnijDD, D(norm sigma)=   2.0168154237
WabefDD, D(norm sigma)=   0.2521909336
WmbejDD, D(norm sigma)=  -1.3769252740
WmnefDD XAF, D(norm sigma)=   0.0000158024
WmnefDD XLI, D(norm sigma)=   0.0000007847
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  19.5135685677
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
    5   0.010789102663984 -0.177953110384045 -0.409669655225037  0.852251979799688  3.050908230632519
    6   0.010790882458133 -0.177977526774482 -0.376657061638415  0.632971887000100  1.985585183260484
    7  -0.011864009493116  0.152284477085353  0.201570102988321 -0.307932780304080 -1.116392881241455
    8  -0.005347370892147  0.091484628239139  0.177933773935993 -0.101650852810235  0.384576550450012

                5                  6                  7                  8        

    0  -0.004797879676323  0.023788198516897 -0.001434850102673  0.005507332616972
    1  -0.176760891899139 -0.178663650830835  0.155469457351399  0.096874595482100
    2  -0.401062187760033 -0.368985626209081  0.208378668735910  0.178070334939203
    3   0.845119579897670  0.626746912686052 -0.312180082493260 -0.102561056085489
    4   3.050564288727214  1.989411669456474 -1.117113981216398  0.381090013059412
    5   6.087825794450062  4.349689567671033 -2.774495733550428  1.613371187351926
    6   4.351295158277494  5.616447770820971 -4.586199860701860  3.333274830853891
    7  -2.775433809962447 -4.588913310422405  8.530903634459488 -7.561396681263849
    8   1.611125926797816  3.330797357629266 -7.562998139557305 10.584754047123502
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000072708478
Norm of residual vector 0  after precondition    0.0000072708478
                     1   0.0000647337   1.86e-07    7.27e-06      N
Norm of residual vector af preconditioning    0.0000013550720
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.1115535556
FSD    , D(norm sigma)=   0.0005187031
WamefSD, D(norm sigma)=   0.0192359372
WmnieSD, D(norm sigma)=  -0.0139275221
WmaijDS, D(norm sigma)=   0.0080898358
WabejDS, D(norm sigma)=  -0.0046125828
WnmjeDS, D(norm sigma)=   0.0001399329
WbmfeDS, D(norm sigma)=  -0.0001424672
Fbe_FDD , D(norm sigma)=   3.7254358099
 Fmj_DD, D(norm sigma)=  14.1992226698
WmnijDD, D(norm sigma)=   1.9956415586
WabefDD, D(norm sigma)=   0.2435998745
WmbejDD, D(norm sigma)=  -1.3530275975
WmnefDD XAF, D(norm sigma)=   0.0000322109
WmnefDD XLI, D(norm sigma)=   0.0000180144
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.9317779329
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
    5   0.010789102663984 -0.177953110384045 -0.409669655225037  0.852251979799688  3.050908230632519
    6   0.010790882458133 -0.177977526774482 -0.376657061638415  0.632971887000100  1.985585183260484
    7  -0.011864009493116  0.152284477085353  0.201570102988321 -0.307932780304080 -1.116392881241455
    8  -0.005347370892147  0.091484628239139  0.177933773935993 -0.101650852810235  0.384576550450012
    9  -0.007382599534661  0.098768030275574  0.115480783306634 -0.009262184313631  0.396374800861851

                5                  6                  7                  8                  9        

    0  -0.004797879676323  0.023788198516897 -0.001434850102673  0.005507332616972 -0.020014100698921
    1  -0.176760891899139 -0.178663650830835  0.155469457351399  0.096874595482100  0.097512191293305
    2  -0.401062187760033 -0.368985626209081  0.208378668735910  0.178070334939203  0.115104275618952
    3   0.845119579897670  0.626746912686052 -0.312180082493260 -0.102561056085489 -0.007341634038559
    4   3.050564288727214  1.989411669456474 -1.117113981216398  0.381090013059412  0.395791504045074
    5   6.087825794450062  4.349689567671033 -2.774495733550428  1.613371187351926  1.710737462167179
    6   4.351295158277494  5.616447770820971 -4.586199860701860  3.333274830853891  3.095899378971638
    7  -2.775433809962447 -4.588913310422405  8.530903634459488 -7.561396681263849 -6.232161705487284
    8   1.611125926797816  3.330797357629266 -7.562998139557305 10.584754047123502  8.647065457219961
    9   1.709721673114816  3.096142884072371 -6.231664976476472  8.646549256225439 10.021129370738080
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000022754244
Norm of residual vector 0  after precondition    0.0000022754244
                     1   0.0000647717   3.80e-08    2.28e-06      N
Norm of residual vector af preconditioning    0.0000003613158
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.2207768453
FSD    , D(norm sigma)=   0.0035338194
WamefSD, D(norm sigma)=   0.0085357587
WmnieSD, D(norm sigma)=  -0.0238310387
WmaijDS, D(norm sigma)=   0.0163628949
WabejDS, D(norm sigma)=  -0.0086858754
WnmjeDS, D(norm sigma)=   0.0002872603
WbmfeDS, D(norm sigma)=  -0.0001353324
Fbe_FDD , D(norm sigma)=   3.3581380788
 Fmj_DD, D(norm sigma)=  16.1043201017
WmnijDD, D(norm sigma)=   2.2696982375
WabefDD, D(norm sigma)=   0.2537421536
WmbejDD, D(norm sigma)=  -1.3598957220
WmnefDD XAF, D(norm sigma)=   0.0000232226
WmnefDD XLI, D(norm sigma)=   0.0000048528
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  20.8428752570
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029646096487030 -0.277186332533288 -0.032908052585468 -0.013993887927382  0.019958608138539
    1  -0.249403889504631  2.428143125163748  0.575009472445710  0.130099943013578 -0.142784007093469
    2  -0.019957361433680  0.599643711208520  1.434055160163205 -0.277229011003620 -0.344379608993620
    3  -0.009333235701048  0.109786922754626 -0.281795777236257  1.458750938735319  0.979071795411509
    4   0.008735652401591 -0.140367238960698 -0.330547890683082  0.967346336262158  3.451032595503948
    5   0.010789102663984 -0.177953110384045 -0.409669655225037  0.852251979799688  3.050908230632519
    6   0.010790882458133 -0.177977526774482 -0.376657061638415  0.632971887000100  1.985585183260484
    7  -0.011864009493116  0.152284477085353  0.201570102988321 -0.307932780304080 -1.116392881241455
    8  -0.005347370892147  0.091484628239139  0.177933773935993 -0.101650852810235  0.384576550450012
    9  -0.007382599534661  0.098768030275574  0.115480783306634 -0.009262184313631  0.396374800861851
   10   0.003330518324095 -0.070806396294912 -0.199195143603145  0.389129088737008  1.357694604989041

                5                  6                  7                  8                  9        

    0  -0.004797879676323  0.023788198516897 -0.001434850102673  0.005507332616972 -0.020014100698921
    1  -0.176760891899139 -0.178663650830835  0.155469457351399  0.096874595482100  0.097512191293305
    2  -0.401062187760033 -0.368985626209081  0.208378668735910  0.178070334939203  0.115104275618952
    3   0.845119579897670  0.626746912686052 -0.312180082493260 -0.102561056085489 -0.007341634038559
    4   3.050564288727214  1.989411669456474 -1.117113981216398  0.381090013059412  0.395791504045074
    5   6.087825794450062  4.349689567671033 -2.774495733550428  1.613371187351926  1.710737462167179
    6   4.351295158277494  5.616447770820971 -4.586199860701860  3.333274830853891  3.095899378971638
    7  -2.775433809962447 -4.588913310422405  8.530903634459488 -7.561396681263849 -6.232161705487284
    8   1.611125926797816  3.330797357629266 -7.562998139557305 10.584754047123502  8.647065457219961
    9   1.709721673114816  3.096142884072371 -6.231664976476472  8.646549256225439 10.021129370738080
   10   3.012392376039427  4.177405687967009 -6.680624662582757  7.906005117543332  8.824465145486798

               10        

    0   0.012989051622946
    1  -0.076572244764789
    2  -0.199242340909870
    3   0.387203644707057
    4   1.362115407330821
    5   3.010539715605469
    6   4.175905559704758
    7  -6.683023565037298
    8   7.906514374637580
    9   8.824298889202215
   10  11.270107442912838
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000005862518
Norm of residual vector 0  after precondition    0.0000005862518
                     1   0.0000647796   7.96e-09    5.86e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932326   0.0018365   0.0545988  -0.0420106  -0.0344031   0.0235595   0.0249438  -0.0954152   0.0026845  -0.0033290
    2  -0.1106481   0.1300310  -0.1691829   0.2332219   0.1609567  -0.2081279  -0.2050851   0.8749100  -0.0256643   0.0457964
    3   0.0339593  -0.2291704   0.2878874  -0.5929967  -0.5755735   0.2000746  -0.0880292   0.3907051   0.0204648   0.0850251
    4   0.0094767  -0.4769319   0.4802276  -0.1831459   0.4855400  -0.4489017   0.2176905   0.0623054  -0.0845321  -0.1517827
    5  -0.0016875   0.4298694  -0.1695048  -0.2264666  -0.2149610  -0.2998633   0.5950481   0.0937869  -0.1779514  -0.4295389
    6   0.0004129  -0.4686448  -0.1340807   0.3114348  -0.0939992   0.4193084   0.0712147   0.1222438  -0.0919173  -0.6404947
    7  -0.0001327   0.4689777   0.3489952  -0.2198183   0.2648407   0.1842591  -0.4257907  -0.0128984   0.2141893  -0.4511412
    8  -0.0000304   0.2495152   0.4150904   0.1644907   0.1220086   0.4031560   0.1574758   0.0896567  -0.5896469   0.0558939
    9  -0.0000082   0.1210271   0.4216610   0.3787227  -0.0885533   0.1426306   0.4393203   0.1151511   0.3406794   0.2864533
   10   0.0000021  -0.0419114  -0.3405920  -0.3977536   0.4131168   0.3590276   0.1558718   0.0634627  -0.2911215   0.2845356
   11  -0.0000004   0.0093715   0.1424438   0.1826479  -0.2954614  -0.3211184  -0.3458774  -0.1402305  -0.5977285   0.0567332

          11

    1  -0.0002246
    2   0.0030956
    3   0.0073186
    4  -0.0194376
    5  -0.0804786
    6  -0.1879169
    7  -0.2637133
    8   0.4235265
    9  -0.4836349
   10  -0.4717489
   11  -0.5023946
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9932326   0.0009715   0.0588786  -0.0387301   0.0353852  -0.0032813  -0.0896309  -0.0430972   0.0034069  -0.0000864
    2   0.1106481   0.1315604  -0.2103344   0.2160032  -0.1966639   0.0555954   0.8230741   0.3913364  -0.0461349   0.0032282
    3  -0.0339593  -0.2322670   0.3645150  -0.6587787   0.4720037  -0.1278982   0.3572458   0.1680449  -0.0858988   0.0071411
    4  -0.0094767  -0.4820533   0.5475845   0.0535801  -0.5241794   0.4113136  -0.0091790   0.1203095   0.1524304  -0.0216824
    5   0.0016876   0.4339587  -0.1232798  -0.2978282   0.1181108   0.6043585  -0.1473352   0.3150064   0.4283927  -0.0944013
    6  -0.0004129  -0.4680832  -0.1983535   0.2679984   0.3155805  -0.2384588  -0.0321922   0.2351815   0.6332594  -0.2230618
    7   0.0001328   0.4660362   0.4244658  -0.0477634  -0.2268960  -0.4260774   0.1526208  -0.2213091   0.4368118  -0.3128637
    8   0.0000303   0.2418460   0.3850717   0.2914617   0.1303728  -0.2336088  -0.2384634   0.5704867  -0.0280278   0.5005878
    9   0.0000082   0.1115874   0.3344068   0.4526613   0.4211193   0.2693212   0.0195300  -0.0029692  -0.3163616  -0.5633161
   10  -0.0000017  -0.0285414  -0.1573257  -0.2496482  -0.3211823  -0.2839027  -0.2890039   0.5227849  -0.3017180  -0.5244077
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932326   0.0018365   0.0545988  -0.0420106  -0.0344031   0.0235595   0.0249438  -0.0954152   0.0026845  -0.0033290
    2  -0.1106481   0.1300310  -0.1691829   0.2332219   0.1609567  -0.2081279  -0.2050851   0.8749100  -0.0256643   0.0457964
    3   0.0339593  -0.2291704   0.2878874  -0.5929967  -0.5755735   0.2000746  -0.0880292   0.3907051   0.0204648   0.0850251
    4   0.0094767  -0.4769319   0.4802276  -0.1831459   0.4855400  -0.4489017   0.2176905   0.0623054  -0.0845321  -0.1517827
    5  -0.0016875   0.4298694  -0.1695048  -0.2264666  -0.2149610  -0.2998633   0.5950481   0.0937869  -0.1779514  -0.4295389
    6   0.0004129  -0.4686448  -0.1340807   0.3114348  -0.0939992   0.4193084   0.0712147   0.1222438  -0.0919173  -0.6404947
    7  -0.0001327   0.4689777   0.3489952  -0.2198183   0.2648407   0.1842591  -0.4257907  -0.0128984   0.2141893  -0.4511412
    8  -0.0000304   0.2495152   0.4150904   0.1644907   0.1220086   0.4031560   0.1574758   0.0896567  -0.5896469   0.0558939
    9  -0.0000082   0.1210271   0.4216610   0.3787227  -0.0885533   0.1426306   0.4393203   0.1151511   0.3406794   0.2864533
   10   0.0000021  -0.0419114  -0.3405920  -0.3977536   0.4131168   0.3590276   0.1558718   0.0634627  -0.2911215   0.2845356
   11  -0.0000004   0.0093715   0.1424438   0.1826479  -0.2954614  -0.3211184  -0.3458774  -0.1402305  -0.5977285   0.0567332

          11

    1  -0.0002246
    2   0.0030956
    3   0.0073186
    4  -0.0194376
    5  -0.0804786
    6  -0.1879169
    7  -0.2637133
    8   0.4235265
    9  -0.4836349
   10  -0.4717489
   11  -0.5023946

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6971196719
<R|R> =   1.0000000000000002
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.002       14.2   0.0000647796   -75.6971196719

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0195730554
	          3   1         0.0089753031
	          1   5        -0.0000024227
	          3   0        -0.0000017133
	          3   3        -0.0000014745
	Ria beta
	          2   6         0.9913481753
	          2   5        -0.0601423835
	          1   6         0.0000110680
	RIJAB alpha
	  1   2   0   5         0.0006729934
	  1   2   5   0        -0.0006729934
	  2   1   0   5        -0.0006729934
	  2   1   5   0         0.0006729934
	  1   2   2   5        -0.0004138810
	Rijab beta
	  4   2   8   5         0.0196883546
	  4   2   7   5        -0.0195783385
	  2   1   5   3        -0.0116736201
	  2   1   5   0        -0.0106896211
	  2   0   5   3         0.0010387329
	RIjAb alpha,beta
	  3   2   5   5        -0.0490878079
	  2   1   0   6         0.0396308373
	  2   2   1   5         0.0375662721
	  3   2   5   6        -0.0302152868
	  4   2   8   5         0.0276746912

	Total # of sigma evaluations: 11
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008

user time   =       0.15 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684718878169093
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589013625094879
	Reference energy    (CC_INFO) =  -75.589013625094907
	CCSD energy         (CC_INFO) =   -0.108170826437306
	Total CCSD energy   (CC_INFO) =  -75.697184451532209

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0000647796   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997600632303935    2.181e-02
	   2         0.997546211649579    1.034e-02
	   3         0.998032286421526    4.093e-03
	   4         0.998152148822950    8.968e-04
	   5         0.998163098179306    1.576e-04
	   6         0.998167067582239    3.375e-05
	   7         0.998168563194434    9.343e-06
	   8         0.998169008372771    2.584e-06
	   9         0.998169103160421    5.973e-07
	  10         0.998169113772493    1.228e-07
	  11         0.998169111871271    2.587e-08

	Initial  <L|R>  =        0.9971476218
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860703490
	L2 * R2 =        0.0139296510
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001024412067111

	Largest LIA Amplitudes:
	          2   0        -0.0201144501
	          3   6         0.0094420413
	          1   0        -0.0000023947
	          3   5        -0.0000019737
	          3   0        -0.0000016400
	          3   0        -0.0000010541
	          0   0        -0.0000001545

	Largest Lia Amplitudes:
	          2   1         0.9904619544
	          2   0        -0.0615082237
	          1   1         0.0000119792
	          1   0        -0.0000004820
	          0   0        -0.0000001896
	          0   1        -0.0000001559

	Largest LIJAB Amplitudes:
	  3   2   3   0        -0.0003754462
	  4   2   8   5         0.0003115664
	  4   2   7   5        -0.0003112260
	  2   1   5   3        -0.0002888158
	  2   1   5   0         0.0002222386
	  2   1   5   2        -0.0002090061
	  3   2   2   0         0.0001508291
	  3   1   2   1        -0.0001061158
	  3   1   3   1        -0.0000787149
	  3   2   8   7         0.0000592314

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0248248691
	  4   2   8   5         0.0246271916
	  2   1   6   0        -0.0237355215
	  2   1   5   3        -0.0142682208
	  2   1   5   0        -0.0141065593
	  4   2   7   6        -0.0118662670
	  2   1   6   2         0.0102724878
	  4   2   8   6         0.0077710965
	  2   1   6   3        -0.0072514049
	  4   2   9   6         0.0039626445

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0528332570
	  2   2   1   5         0.0422941825
	  2   1   0   6         0.0362288368
	  2   2   1   6        -0.0331099225
	  4   2   8   5         0.0323357861
	  4   2   7   5        -0.0302305252
	  3   2   5   6        -0.0263733361
	  1   2   3   5        -0.0262963158
	  1   2   0   5        -0.0245402473
	  2   4   7   6         0.0197536210

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684718878169093
	SCF energy          (chkpt)   =  -75.589013625094879
	Reference energy    (file100) =  -75.589013625094907
	CCSD energy         (CC_INFO) =   -0.108170826437306
	Total CCSD energy   (CC_INFO) =  -75.697184451532209

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647796   0.00000000

energy:    0.0000647796
XIA amplitudes: norm=   0.063442873482793 dot=   0.004024998195754
X1 amplitudes:  norm=   0.077032569032640 dot=   0.005934016691768
Norm of Xi:    1.399030273720486
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684718878169093
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589013625094879
	Reference energy    (CC_INFO) =  -75.589013625094907
	CCSD energy         (CC_INFO) =   -0.108170826437306
	Total CCSD energy   (CC_INFO) =  -75.697184451532209
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113345353080113    0.000e+00
	   1         0.147918811718079    5.479e-02
	   2         0.157951593150568    1.462e-02
	   3         0.160062817333051    3.390e-03
	   4         0.160232391773222    7.094e-04
	   5         0.160229663059364    1.596e-04
	   6         0.160226043844425    5.397e-05
	   7         0.160224572801592    1.734e-05
	   8         0.160224725011211    4.284e-06
	   9         0.160224892649860    8.749e-07
	  10         0.160224910264351    2.643e-07
	  11         0.160224896650143    7.610e-08

	Largest LIA Amplitudes:
	          2   1        -0.0325432515
	          3   5        -0.0317363698
	          1   0         0.0130811196
	          4   8        -0.0126419645
	          1   3         0.0091156650
	          4   7         0.0087084557
	          1   2        -0.0070047271
	          4   9         0.0010535136
	          0   3         0.0006273227
	          0   0         0.0003479652

	Largest Lia Amplitudes:
	          1   0        -0.0298912175
	          4   7        -0.0167303974
	          1   2         0.0126945403
	          4   9         0.0092386525
	          2   1        -0.0066957229
	          4   8         0.0058052116
	          1   3        -0.0048482434
	          0   3        -0.0003234254
	          0   0        -0.0003000556
	          1   4         0.0002516180

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0276354547
	  4   3   8   5         0.0202728456
	  4   2   8   1        -0.0196251419
	  4   3   7   5        -0.0188348866
	  4   2   7   1         0.0182262364
	  3   1   5   3        -0.0127865321
	  2   1   3   1        -0.0121541009
	  3   1   5   0        -0.0105667980
	  2   1   1   0         0.0101156332
	  4   1   7   0        -0.0097116124

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0104673951
	  4   1   8   3         0.0087544709
	  4   1   8   0         0.0082450670
	  4   1   7   3        -0.0074191634
	  4   2   7   1        -0.0056858473
	  4   2   8   1         0.0051146035
	  2   1   1   0        -0.0040893891
	  4   1   7   2         0.0033805913
	  2   1   3   1         0.0026814965
	  4   1   8   2        -0.0017610233

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0349536578
	  4   4   8   8        -0.0329995414
	  4   4   7   7        -0.0290417492
	  4   4   8   7         0.0277125565
	  4   4   7   8         0.0270553800
	  2   4   1   8        -0.0265416244
	  3   4   5   8         0.0261115495
	  2   4   1   7         0.0251846021
	  3   4   5   7        -0.0243646962
	  4   1   8   0         0.0238320064

	Iterations converged.

Norm of Zeta:    0.160224896650143
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008

user time   =       0.10 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:25 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684718878169093
	SCF energy          (chkpt)   =  -75.589013625094879
	Reference energy    (file100) =  -75.589013625094907
	CCSD energy         (CC_INFO) =   -0.108170826437306
	Total CCSD energy   (CC_INFO) =  -75.697184451532209

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647796   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.794871282149920
	IJKL energy                =    0.028487650899155
	IJKA energy                =   -0.012304844981485
	IJAB energy                =   -0.152570496012661
	IBJA energy                =   -0.742754590367825
	CIAB energy                =   -0.047229320141652
	ABCD energy                =    0.023394273318845
	Total two-electron energy  =   -0.902977327285624
	Total EOM CCSD correlation energy        =   -0.108106045135704
	CCSD correlation + EOM excitation energy =   -0.108106046815166
	Total EOM CCSD energy                    =  -75.697119670230606

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.618458468269651
	Kinetic energy (corr)  =   -0.044364108118015
	Kinetic energy (total) =   75.574094360151634
	-V/T (ref)             =    1.999610613020006
	-V/T (corr)            =   -1.438250897539874
	-V/T (total)           =    2.001628733925596

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.269654697046168
	IJKL energy                =   -6.651553154947226
	IJKA energy                =   -0.027721211800088
	IJAB energy                =   -0.152570496012661
	IBJA energy                =    6.477919167400886
	CIAB energy                =   -0.047229320141652
	ABCD energy                =    0.023394273318845
	Total two-electron energy  =   -0.377760742181897
	Total EOM CCSD correlation energy        =   -0.108106045135729
	CCSD correlation + EOM excitation energy =   -0.108106046815166
	Total EOM CCSD energy                    =  -75.697119670230634

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.269654697046168
	IJKL energy                =   -6.651553154947230
	IJKA energy                =   -0.027721211800088
	IJAB energy                =   -0.347095699373656
	IBJA energy                =    6.672444370761879
	CIAB energy                =   -0.047229320141652
	ABCD energy                =    0.023394273318845
	Total two-electron energy  =   -0.377760742181902
	Total EOM CCSD correlation energy        =   -0.108106045135734
	CCSD correlation + EOM excitation energy =   -0.108106046815166
	Total EOM CCSD energy                    =  -75.697119670230634
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.10 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217038
     2      2          0        0.86245523
     2      3          0        0.94974816
     2      4          0        0.84930349
     2      5          1        1.46485901
     2      6          1        1.10394873
     2      7          1        0.78565228
     2      8          1        0.53379452
     2      9          1        0.36663705
     2     10          1        0.21521598
     3     11          0        0.36143980
     3     12          0        0.00666779
     1     13          0        0.36143980
     1     14          0        0.00666779


 -Atomic bond populations :

           1           2           3

    1   0.1480757   0.2183742  -0.0017187
    2   0.2183742   6.6296631   0.2183742
    3  -0.0017187   0.2183742   0.1480757


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.368108        +0.631892
       2            8.263785        -0.263785
       3            0.368108        +0.631892


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   2.36057084e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.00073 D  =   2.44380813e-33 C*m  =   0.00028824 a.u.
    |mu|   =   0.00073 D  =   2.44380813e-33 C*m  =   0.00028824 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8998887623          0.0002667664
    2      8            0.0000000000          0.0000000000         -0.0000336174
    3      1            0.0000000000          1.8998887623          0.0002667664


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46211296     0.00000000   -0.08246842    0.00000514
       2      -21.81759532     0.00000000   -0.00000000   -0.00002526
       3       -0.46211296     0.00000000    0.08246842    0.00000514


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.96673324           -1.57802280           -1.03437748
       2          -1233.04300597        -1237.00581035        -1238.19761694
       3             -0.96673324           -1.57802280           -1.03437748

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00047644
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00047644


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22631127           -0.38497829            0.15866703
       2              3.03913845           -0.92366593           -2.11547252
       3              0.22631127           -0.38497829            0.15866703

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00047644
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00047644


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28481840
       2            295.09287503
       3              0.28481840


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249839308919087
    One-electron Darwin term     :   0.197516821521357
    Total one-electron MVD terms :   -0.052322487397731

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6847188782
	Total SCF Energy            =       -75.5890136251

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000    -0.000030822710     0.000002879411
       2        0.000000000000     0.000000000000    -0.000005758822
       3        0.000000000000     0.000030822710     0.000002879411

******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8998887623   0.0002667664
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0000336174
  1.0     1.00782503   0.0000000000   1.8998887623   0.0002667664
                       0.0000000000  -0.0000308227   0.0000028794
                       0.0000000000   0.0000000000  -0.0000057588
                       0.0000000000   0.0000308227   0.0000028794

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00537792)
    (2 2 3) (1.00537792)
Bends
    (3 1 2 3) (179.98188238)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6971196719

Taking geometry step number 9

BuB^t Determinant: 2.450793e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 6 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00537792   -0.00025394   -0.00003881    1.00533911
 2    1.00537792   -0.00025394   -0.00003881    1.00533911
 3    3.14127644    0.00002381    0.00032625    3.14160269
   MAX force:    0.0002539435   RMS force:    0.0002077992

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000071316563  0.000011592829
    3  0.000004242277  0.000011585571
    4  0.000004239621  0.000011585577
    5  0.000004239619  0.000011585564
    6  0.000004239618  0.000011585577
    7  0.000004239620  0.000011585571
    8  0.000004239622  0.000011585577
    9  0.000004239617  0.000011585552
   10  0.000004239611  0.000011585558
   11  0.000004239607  0.000011585545
   12  0.000004239612  0.000011585577
   13  0.000004239617  0.000011585552
   14  0.000004239610  0.000011585558
   15  0.000004239609  0.000011585552
   16  0.000004239611  0.000011585558
   17  0.000004239606  0.000011585539
   18  0.000004239609  0.000011585577
   19  0.000004239620  0.000011585571
   20  0.000004239622  0.000011585577
   21  0.000004239616  0.000011585552
   22  0.000004239612  0.000011585558
   23  0.000004239604  0.000011585526
   24  0.000004239600  0.000011585552
   25  0.000004239604  0.000011585532
   26  0.000004239600  0.000011585552
   27  0.000004239610  0.000011585558
   28  0.000004239609  0.000011585545
   29  0.000004239607  0.000011585552
   30  0.000004239604  0.000011585532
   31  0.000004239600  0.000011585552
   32  0.000004239611  0.000011585558
   33  0.000004239606  0.000011585545
   34  0.000004239614  0.000011585596
   35  0.000004239633  0.000011585596
   36  0.000004239631  0.000011585577
   37  0.000004239616  0.000011585545
   38  0.000004239607  0.000011585552
   39  0.000004239605  0.000011585532
   40  0.000004239598  0.000011585532
   41  0.000004239598  0.000011585532
   42  0.000004239597  0.000011585526
   43  0.000004239594  0.000011585526
   44  0.000004239596  0.000011585532
   45  0.000004239597  0.000011585526
   46  0.000004239594  0.000011585526
   47  0.000004239595  0.000011585532
   48  0.000004239599  0.000011585545
   49  0.000004239609  0.000011585558
   50  0.000004239606  0.000011585545
   51  0.000004239614  0.000011585596
   52  0.000004239633  0.000011585596
   53  0.000004239633  0.000011585596
   54  0.000004239633  0.000011585596
   55  0.000004239631  0.000011585577
   56  0.000004239616  0.000011585545
   57  0.000004239606  0.000011585552
   58  0.000004239608  0.000011585552
   59  0.000004239609  0.000011585552
   60  0.000004239604  0.000011585532
Could not converge new geometry in 60 iterations.
Scaling back displacements by half...

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000035658281  0.000000003280
    3  0.000000001711  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8998521072   0.0001291485
  8.0   0.0000000000   0.0000000000  -0.0000162751
  1.0   0.0000000000   1.8998521072   0.0001291485

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.01 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:26 2008


             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6848865187120

  using old vector from file30 as initial guess
  energy from old vector:   -75.58901363

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.294564e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5890147540    8.427390e+01    0.000000e+00    0.000000e+00
    2       -75.5890147551    1.098741e-09    1.172160e-06    2.133870e-05
    3       -75.5890147555    4.521752e-10    7.785604e-07    1.190977e-05
    4       -75.5890147557    1.628280e-10    4.721932e-07    6.620666e-06
    5       -75.5890147558    6.485834e-11    3.330582e-07    4.631629e-06
    6       -75.5890147558    2.688694e-11    2.407823e-07    3.087127e-06
    7       -75.5890147558    1.104183e-11    1.692063e-07    1.971404e-06
    8       -75.5890147558    4.121148e-12    1.102642e-07    1.197691e-06
    9       -75.5890147558    1.435296e-12    6.896283e-08    7.054179e-07
   10       -75.5890147558    4.405365e-13    4.160332e-08    4.043939e-07
   11       -75.5890147558    1.705303e-13    2.426868e-08    2.271074e-07
   12       -75.5890147558    2.842171e-14    1.380877e-08    1.259542e-07
   13       -75.5890147558    2.842171e-14    7.712221e-09    6.946818e-08
   14       -75.5890147558    4.263256e-14    4.252899e-09    3.832452e-08
   15       -75.5890147558   -1.421085e-14    2.332119e-09    2.125788e-08
   16       -75.5890147558   -2.842171e-14    1.280733e-09    1.189081e-08
   17       -75.5890147558    4.263256e-14    7.080114e-10    6.706301e-09
   18       -75.5890147558    0.000000e+00    3.948915e-10    3.803032e-09
   19       -75.5890147558   -1.421085e-14    2.219653e-10    2.159376e-09
   20       -75.5890147558   -1.421085e-14    1.253082e-10    1.223049e-09
   21       -75.5890147558    0.000000e+00    7.081793e-11    6.896441e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.044618     2A1     -1.753892     1B2     -1.218490  
   3A1     -0.965153  

  Singly occupied orbitals
   1B1     -0.661521  

  Unoccupied orbitals
   4A1     -0.158632     2B2     -0.015353     5A1      0.476052  
   2B1      0.479635     6A1      0.564793     3B2      0.779726  
   4B2      1.115111     7A1      1.142691     8A1     42.806350  


      * SCF total energy   =     -75.589014755810
        kinetic energy     =      75.618518631497
        nuc. attr. energy  =    -193.122557939770
        elec. rep. energy  =      41.915024552462
        potential energy   =    -151.207533387308
        virial theorem     =       2.000390319622
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68488651871200
	SCF energy          (chkpt) =    -75.58901475581030

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:26 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68488651871200
	SCF energy          (chkpt) =    -75.58901475581030

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.50403930827264
	Two-electron (AA) energy     =     15.56078231375444
	Two-electron (BB) energy     =      9.48757713956464
	Two-electron (AB) energy     =     20.70595830709073
	Two-electron energy          =     33.23013803375027
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.58901475581035
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.684886518711998
	SCF energy          (chkpt)   =  -75.589014755810297
	Reference energy    (file100) =  -75.589014755810354

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108170646695750    0.000e+00    0.007454    0.014086    0.014086
     1        -0.108169861066124    1.877e-05    0.007454    0.014086    0.014086
     2        -0.108169766588375    5.927e-06    0.007454    0.014086    0.014086
     3        -0.108169687576214    3.139e-06    0.007454    0.014086    0.014086
     4        -0.108169694369890    9.363e-07    0.007454    0.014086    0.014086
     5        -0.108169693110148    1.946e-07    0.007454    0.014086    0.014086
     6        -0.108169693468516    8.290e-08    0.007454    0.014086    0.014086

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0096898547
	          4   8        -0.0095122222
	          1   0         0.0093525052
	          1   3         0.0068070796
	          1   2        -0.0067667505
	          2   1         0.0038242226
	          4   7         0.0033488882
	          4   9         0.0015679928
	          0   3         0.0006622159
	          0   0         0.0003905963

	Largest Tia Amplitudes:
	          1   0        -0.0328335777
	          2   1         0.0243475033
	          4   7        -0.0207304119
	          1   2         0.0128385148
	          4   9         0.0094197463
	          4   8         0.0069736414
	          1   3        -0.0058716460
	          0   3        -0.0002867926
	          1   4         0.0002760271
	          0   0        -0.0002663536

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0270810694
	  4   2   8   1        -0.0202797472
	  4   3   8   5         0.0201931339
	  4   2   7   1         0.0191569941
	  4   3   7   5        -0.0189456050
	  2   1   3   1        -0.0125214079
	  3   1   5   3        -0.0123828046
	  3   1   5   0        -0.0109335584
	  4   1   7   0        -0.0102393332
	  2   1   1   0         0.0101496140

	Largest Tijab Amplitudes:
	  4   2   8   1        -0.0198141184
	  4   2   7   1         0.0196906714
	  2   1   3   1        -0.0117523220
	  2   1   1   0         0.0107549180
	  4   1   7   0        -0.0107078696
	  4   1   8   3         0.0087889699
	  4   1   8   0         0.0082432485
	  4   1   7   3        -0.0074849550
	  4   1   7   2         0.0035552872
	  4   1   8   2        -0.0017958046

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0513387696
	  3   1   0   6        -0.0402991275
	  4   4   0   0        -0.0362056499
	  3   2   5   1         0.0359106057
	  4   4   8   8        -0.0331331451
	  4   4   7   7        -0.0294497001
	  4   2   8   1        -0.0278643078
	  4   4   8   7         0.0277990163
	  4   4   7   8         0.0272545143
	  2   4   1   8        -0.0268979787

	SCF energy       (chkpt)   =  -75.589014755810297
	Reference energy (file100) =  -75.589014755810354
	CCSD correlation energy    =   -0.108169693468516
      * CCSD total energy          =  -75.697184449278865

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008

user time   =       0.12 seconds =       0.00 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.684886518711998
	SCF energy          (chkpt)   =  -75.589014755810297
	Reference energy    (file100) =  -75.589014755810354
	CCSD energy         (file100) =   -0.108169693468516

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.6926223893
Fmi   dot Fmi   total  901.7422382185
Fme   dot Fme   total    0.0035971266
WMBIJ dot WMBIJ total    1.4943637699
Wmbij dot Wmbij total    1.0101693975
WMbIj dot WMbIj total    3.0749573016
WmBiJ dot WmBiJ total    3.1134506153
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7969718227
SigmaSS, D(norm sigma)=  -0.8492601334
SigmaSS, D(norm sigma)=  -0.0898192854
SigmaSS, D(norm sigma)=  -0.8009737666
SigmaSS, D(norm sigma)=   0.5346765790
SigmaSS, D(norm sigma)=   0.4827251682
SigmaSS, D(norm sigma)=  -1.0210134981
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9588046322
SigmaSS, D(norm sigma)=  -0.9824528688
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9701897565
SigmaSS, D(norm sigma)=  -0.9701897565
SigmaSS, D(norm sigma)=   0.9701897565
SigmaSS, D(norm sigma)=   0.0199808345
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000000078835939  0.000000000000000
    1  (  1)  0.000001108500082  0.000000000000000
    2  (  2)  0.012724410069772  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000794139527 -0.012904907986445  0.000000647222717  0.000000845596032 -0.000000002842886

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0)  0.000000112054751  0.000000071815750
    1  (  1) -0.000000357997911 -0.000005385560923
    2  (  2)  0.043776912298791 -0.998876936692240

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0296458864
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3739994525
WabejDS, D(norm sigma)=  -0.1401816954
WnmjeDS, D(norm sigma)=   0.0000483644
WbmfeDS, D(norm sigma)=   0.0033086453
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2668206532
The G Matrix

                0        

    0   0.029645886409305
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2651685923890
Norm of residual vector 0  after precondition    0.2651685923890
                     1   0.0296458864   2.96e-02    2.65e-01      N
Norm of residual vector af preconditioning    0.0793514813010
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000034399
FSD    , D(norm sigma)=   0.0190302943
WamefSD, D(norm sigma)=   0.2886929139
WmnieSD, D(norm sigma)=   0.0275299685
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8745451359
 Fmj_DD, D(norm sigma)=   2.1945167815
WmnijDD, D(norm sigma)=   0.6941630165
WabefDD, D(norm sigma)=   0.5022690950
WmbejDD, D(norm sigma)=  -1.8714535888
WmnefDD XAF, D(norm sigma)=   0.0157047724
WmnefDD XLI, D(norm sigma)=   0.0003343506
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7453361797
The G Matrix

                0                  1        

    0   0.029645886409305 -0.277186047156554
    1  -0.249404041838455  2.428157972093243
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510891393309
Norm of residual vector 0  after precondition    0.0510891393309
                     1   0.0011615753  -2.85e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0190752408071
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6835295258
FSD    , D(norm sigma)=   0.0018691053
WamefSD, D(norm sigma)=  -0.0469590811
WmnieSD, D(norm sigma)=   0.1294806596
WmaijDS, D(norm sigma)=   0.0463086112
WabejDS, D(norm sigma)=  -0.0209585567
WnmjeDS, D(norm sigma)=   0.0000963445
WbmfeDS, D(norm sigma)=  -0.0001205711
Fbe_FDD , D(norm sigma)=   0.5377086151
 Fmj_DD, D(norm sigma)=   1.4146708915
WmnijDD, D(norm sigma)=   0.4292441267
WabefDD, D(norm sigma)=   0.3345559622
WmbejDD, D(norm sigma)=  -1.3132222369
WmnefDD XAF, D(norm sigma)=   0.0029446603
WmnefDD XLI, D(norm sigma)=   0.0005821015
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.1997301579
The G Matrix

                0                  1                  2        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406
    1  -0.249404041838455  2.428157972093243  0.575010242275967
    2  -0.019957222224578  0.599644239352646  1.434066666526741
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177248900319
Norm of residual vector 0  after precondition    0.0177248900319
                     1   0.0001187882  -1.04e-03    1.77e-02      N
Norm of residual vector af preconditioning    0.0049703008093
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.5864688200
FSD    , D(norm sigma)=  -0.0019769711
WamefSD, D(norm sigma)=   0.1044185000
WmnieSD, D(norm sigma)=  -0.0623524410
WmaijDS, D(norm sigma)=   0.0423540372
WabejDS, D(norm sigma)=  -0.0167981105
WnmjeDS, D(norm sigma)=   0.0000729307
WbmfeDS, D(norm sigma)=  -0.0002490159
Fbe_FDD , D(norm sigma)=   1.0659966029
 Fmj_DD, D(norm sigma)=   1.7731942210
WmnijDD, D(norm sigma)=   0.4473732395
WabefDD, D(norm sigma)=   0.3518293788
WmbejDD, D(norm sigma)=  -1.3212833971
WmnefDD XAF, D(norm sigma)=   0.0015704343
WmnefDD XLI, D(norm sigma)=   0.0001511543
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.9707693830
The G Matrix

                0                  1                  2                  3        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0070829241679
Norm of residual vector 0  after precondition    0.0070829241679
                     1   0.0000450369  -7.38e-05    7.08e-03      N
Norm of residual vector af preconditioning    0.0010288913382
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.3113808468
FSD    , D(norm sigma)=  -0.0036448167
WamefSD, D(norm sigma)=   0.0567861541
WmnieSD, D(norm sigma)=  -0.0538807852
WmaijDS, D(norm sigma)=   0.0212883884
WabejDS, D(norm sigma)=  -0.0123203603
WnmjeDS, D(norm sigma)=   0.0005719018
WbmfeDS, D(norm sigma)=  -0.0003126305
Fbe_FDD , D(norm sigma)=   3.8696467742
 Fmj_DD, D(norm sigma)=   4.1242199389
WmnijDD, D(norm sigma)=   0.6277864939
WabefDD, D(norm sigma)=   0.3177918490
WmbejDD, D(norm sigma)=  -1.1683682246
WmnefDD XAF, D(norm sigma)=   0.0009447627
WmnefDD XLI, D(norm sigma)=   0.0000012537
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0918915462
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0019152951918
Norm of residual vector 0  after precondition    0.0019152951918
                     1   0.0000529401   7.90e-06    1.92e-03      N
Norm of residual vector af preconditioning    0.0002638705345
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.1203046258
FSD    , D(norm sigma)=   0.0012751908
WamefSD, D(norm sigma)=   0.0554648616
WmnieSD, D(norm sigma)=  -0.0441473497
WmaijDS, D(norm sigma)=   0.0080869423
WabejDS, D(norm sigma)=  -0.0042312302
WnmjeDS, D(norm sigma)=   0.0001642366
WbmfeDS, D(norm sigma)=  -0.0001708295
Fbe_FDD , D(norm sigma)=   6.1061212372
 Fmj_DD, D(norm sigma)=   7.0671548950
WmnijDD, D(norm sigma)=   0.9936978954
WabefDD, D(norm sigma)=   0.3357360949
WmbejDD, D(norm sigma)=  -1.2283776539
WmnefDD XAF, D(norm sigma)=   0.0001119783
WmnefDD XLI, D(norm sigma)=   0.0000726920
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.4112635866
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
    5   0.010789456901249 -0.177957774230789 -0.409676766834042  0.852275787490019  3.051017377215997

                5        

    0  -0.004797638852815
    1  -0.176765090183037
    2  -0.401068827169594
    3   0.845143146749855
    4   3.050673389649140
    5   6.088116905698669
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004506165875
Norm of residual vector 0  after precondition    0.0004506165875
                     1   0.0000612827   8.34e-06    4.51e-04      N
Norm of residual vector af preconditioning    0.0000740622082
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.1763435223
FSD    , D(norm sigma)=   0.0026489236
WamefSD, D(norm sigma)=   0.0433200126
WmnieSD, D(norm sigma)=  -0.0139185200
WmaijDS, D(norm sigma)=   0.0108154542
WabejDS, D(norm sigma)=  -0.0060320537
WnmjeDS, D(norm sigma)=   0.0002109636
WbmfeDS, D(norm sigma)=  -0.0001703145
Fbe_FDD , D(norm sigma)=   4.7649206114
 Fmj_DD, D(norm sigma)=   8.2161727019
WmnijDD, D(norm sigma)=   1.2772749015
WabefDD, D(norm sigma)=   0.3041110143
WmbejDD, D(norm sigma)=  -1.1692552374
WmnefDD XAF, D(norm sigma)=   0.0000427239
WmnefDD XLI, D(norm sigma)=   0.0000102105
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.6064949142
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
    5   0.010789456901249 -0.177957774230789 -0.409676766834042  0.852275787490019  3.051017377215997
    6   0.010791430124980 -0.177986659525423 -0.376673307728907  0.632993982362027  1.985678612290988

                5                  6        

    0  -0.004797638852815  0.023789425061127
    1  -0.176765090183037 -0.178672999063478
    2  -0.401068827169594 -0.369002565663953
    3   0.845143146749855  0.626769636335813
    4   3.050673389649140  1.989505294940628
    5   6.088116905698669  4.349919569383294
    6   4.351525329096453  5.616702148449233
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001814006639
Norm of residual vector 0  after precondition    0.0001814006639
                     1   0.0000638990   2.62e-06    1.81e-04      N
Norm of residual vector af preconditioning    0.0000201571453
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.1341624436
FSD    , D(norm sigma)=   0.0015972945
WamefSD, D(norm sigma)=   0.0151965432
WmnieSD, D(norm sigma)=  -0.0350623145
WmaijDS, D(norm sigma)=   0.0116632370
WabejDS, D(norm sigma)=  -0.0063142629
WnmjeDS, D(norm sigma)=   0.0001308160
WbmfeDS, D(norm sigma)=  -0.0001354804
Fbe_FDD , D(norm sigma)=   3.7361065324
 Fmj_DD, D(norm sigma)=  12.8275769983
WmnijDD, D(norm sigma)=   1.8807969909
WabefDD, D(norm sigma)=   0.2653804626
WmbejDD, D(norm sigma)=  -1.2867326574
WmnefDD XAF, D(norm sigma)=   0.0000944989
WmnefDD XLI, D(norm sigma)=   0.0000525242
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  17.5445136264
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
    5   0.010789456901249 -0.177957774230789 -0.409676766834042  0.852275787490019  3.051017377215997
    6   0.010791430124980 -0.177986659525423 -0.376673307728907  0.632993982362027  1.985678612290988
    7  -0.011863990890443  0.152283416976579  0.201565196322926 -0.307934890887193 -1.116433635534422

                5                  6                  7        

    0  -0.004797638852815  0.023789425061127 -0.001434413985185
    1  -0.176765090183037 -0.178672999063478  0.155468089326520
    2  -0.401068827169594 -0.369002565663953  0.208373660352805
    3   0.845143146749855  0.626769636335813 -0.312182046639723
    4   3.050673389649140  1.989505294940628 -1.117154631505594
    5   6.088116905698669  4.349919569383294 -2.774631632690077
    6   4.351525329096453  5.616702148449233 -4.586403158565625
    7  -2.775569552165666 -4.589116445113993  8.531105638130301
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000342877859
Norm of residual vector 0  after precondition    0.0000342877859
                     1   0.0000645434   6.44e-07    3.43e-05      N
Norm of residual vector af preconditioning    0.0000057004924
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.1772377192
FSD    , D(norm sigma)=   0.0047389760
WamefSD, D(norm sigma)=   0.0183893414
WmnieSD, D(norm sigma)=  -0.0250279508
WmaijDS, D(norm sigma)=   0.0135408008
WabejDS, D(norm sigma)=  -0.0061932544
WnmjeDS, D(norm sigma)=   0.0000308254
WbmfeDS, D(norm sigma)=  -0.0000414434
Fbe_FDD , D(norm sigma)=   3.8194884593
 Fmj_DD, D(norm sigma)=  14.6194346046
WmnijDD, D(norm sigma)=   2.0168133954
WabefDD, D(norm sigma)=   0.2521915772
WmbejDD, D(norm sigma)=  -1.3769393448
WmnefDD XAF, D(norm sigma)=   0.0000158017
WmnefDD XLI, D(norm sigma)=   0.0000007845
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  19.5136802921
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
    5   0.010789456901249 -0.177957774230789 -0.409676766834042  0.852275787490019  3.051017377215997
    6   0.010791430124980 -0.177986659525423 -0.376673307728907  0.632993982362027  1.985678612290988
    7  -0.011863990890443  0.152283416976579  0.201565196322926 -0.307934890887193 -1.116433635534422
    8   0.005348309984513 -0.091498612712923 -0.177957078455031  0.101678845355251 -0.384522833941478

                5                  6                  7                  8        

    0  -0.004797638852815  0.023789425061127 -0.001434413985185 -0.005506409182339
    1  -0.176765090183037 -0.178672999063478  0.155468089326520 -0.096888623016715
    2  -0.401068827169594 -0.369002565663953  0.208373660352805 -0.178093697226104
    3   0.845143146749855  0.626769636335813 -0.312182046639723  0.102589043721630
    4   3.050673389649140  1.989505294940628 -1.117154631505594 -0.381036029355232
    5   6.088116905698669  4.349919569383294 -2.774631632690077 -1.613350644993609
    6   4.351525329096453  5.616702148449233 -4.586403158565625 -3.333338627453085
    7  -2.775569552165666 -4.589116445113993  8.531105638130301  7.561495711166653
    8  -1.611105348533715 -3.330861246620561  7.563097126716772 10.584940671913682
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000072700923
Norm of residual vector 0  after precondition    0.0000072700923
                     1   0.0000647293   1.86e-07    7.27e-06      N
Norm of residual vector af preconditioning    0.0000013548901
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.1115407162
FSD    , D(norm sigma)=   0.0005181733
WamefSD, D(norm sigma)=   0.0192395345
WmnieSD, D(norm sigma)=  -0.0139269277
WmaijDS, D(norm sigma)=   0.0080890403
WabejDS, D(norm sigma)=  -0.0046123306
WnmjeDS, D(norm sigma)=   0.0001399463
WbmfeDS, D(norm sigma)=  -0.0001424825
Fbe_FDD , D(norm sigma)=   3.7257918662
 Fmj_DD, D(norm sigma)=  14.1995815288
WmnijDD, D(norm sigma)=   1.9956976774
WabefDD, D(norm sigma)=   0.2436029180
WmbejDD, D(norm sigma)=  -1.3530619288
WmnefDD XAF, D(norm sigma)=   0.0000322090
WmnefDD XLI, D(norm sigma)=   0.0000180121
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.9325079526
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
    5   0.010789456901249 -0.177957774230789 -0.409676766834042  0.852275787490019  3.051017377215997
    6   0.010791430124980 -0.177986659525423 -0.376673307728907  0.632993982362027  1.985678612290988
    7  -0.011863990890443  0.152283416976579  0.201565196322926 -0.307934890887193 -1.116433635534422
    8   0.005348309984513 -0.091498612712923 -0.177957078455031  0.101678845355251 -0.384522833941478
    9  -0.007382659513376  0.098768653558980  0.115481722351247 -0.009272216919096  0.396346068143400

                5                  6                  7                  8                  9        

    0  -0.004797638852815  0.023789425061127 -0.001434413985185 -0.005506409182339 -0.020013909240857
    1  -0.176765090183037 -0.178672999063478  0.155468089326520 -0.096888623016715  0.097512048752122
    2  -0.401068827169594 -0.369002565663953  0.208373660352805 -0.178093697226104  0.115104527723236
    3   0.845143146749855  0.626769636335813 -0.312182046639723  0.102589043721630 -0.007351279983441
    4   3.050673389649140  1.989505294940628 -1.117154631505594 -0.381036029355232  0.395763106053738
    5   6.088116905698669  4.349919569383294 -2.774631632690077 -1.613350644993609  1.710784999605898
    6   4.351525329096453  5.616702148449233 -4.586403158565625 -3.333338627453085  3.096061213712948
    7  -2.775569552165666 -4.589116445113993  8.531105638130301  7.561495711166653 -6.232474928174780
    8  -1.611105348533715 -3.330861246620561  7.563097126716772 10.584940671913682 -8.647463126011438
    9   1.709769467584467  3.096305090118213 -6.231978031839795 -8.646946868422409 10.021829307702061
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000022750641
Norm of residual vector 0  after precondition    0.0000022750641
                     1   0.0000647672   3.79e-08    2.28e-06      N
Norm of residual vector af preconditioning    0.0000003612569
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.2207729182
FSD    , D(norm sigma)=   0.0035340311
WamefSD, D(norm sigma)=   0.0085415006
WmnieSD, D(norm sigma)=  -0.0238316426
WmaijDS, D(norm sigma)=   0.0163618594
WabejDS, D(norm sigma)=  -0.0086857665
WnmjeDS, D(norm sigma)=   0.0002872794
WbmfeDS, D(norm sigma)=  -0.0001353474
Fbe_FDD , D(norm sigma)=   3.3582667572
 Fmj_DD, D(norm sigma)=  16.1043711596
WmnijDD, D(norm sigma)=   2.2697130297
WabefDD, D(norm sigma)=   0.2537438052
WmbejDD, D(norm sigma)=  -1.3599001194
WmnefDD XAF, D(norm sigma)=   0.0000232165
WmnefDD XLI, D(norm sigma)=   0.0000048523
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  20.8430675333
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645886409305 -0.277186047156554 -0.032907740125406 -0.013993935790749  0.019959014708049
    1  -0.249404041838455  2.428157972093243  0.575010242275967  0.130100400914686 -0.142790290599690
    2  -0.019957222224578  0.599644239352646  1.434066666526741 -0.277224017049141 -0.344388808661235
    3  -0.009333164900495  0.109787729021334 -0.281790683589755  1.458767258065221  0.979086857561251
    4   0.008736078267560 -0.140373396411272 -0.330556895748262  0.967361420737187  3.451120133283796
    5   0.010789456901249 -0.177957774230789 -0.409676766834042  0.852275787490019  3.051017377215997
    6   0.010791430124980 -0.177986659525423 -0.376673307728907  0.632993982362027  1.985678612290988
    7  -0.011863990890443  0.152283416976579  0.201565196322926 -0.307934890887193 -1.116433635534422
    8   0.005348309984513 -0.091498612712923 -0.177957078455031  0.101678845355251 -0.384522833941478
    9  -0.007382659513376  0.098768653558980  0.115481722351247 -0.009272216919096  0.396346068143400
   10   0.003330441084505 -0.070804982736592 -0.199190840109983  0.389124069734984  1.357718155659199

                5                  6                  7                  8                  9        

    0  -0.004797638852815  0.023789425061127 -0.001434413985185 -0.005506409182339 -0.020013909240857
    1  -0.176765090183037 -0.178672999063478  0.155468089326520 -0.096888623016715  0.097512048752122
    2  -0.401068827169594 -0.369002565663953  0.208373660352805 -0.178093697226104  0.115104527723236
    3   0.845143146749855  0.626769636335813 -0.312182046639723  0.102589043721630 -0.007351279983441
    4   3.050673389649140  1.989505294940628 -1.117154631505594 -0.381036029355232  0.395763106053738
    5   6.088116905698669  4.349919569383294 -2.774631632690077 -1.613350644993609  1.710784999605898
    6   4.351525329096453  5.616702148449233 -4.586403158565625 -3.333338627453085  3.096061213712948
    7  -2.775569552165666 -4.589116445113993  8.531105638130301  7.561495711166653 -6.232474928174780
    8  -1.611105348533715 -3.330861246620561  7.563097126716772 10.584940671913682 -8.647463126011438
    9   1.709769467584467  3.096305090118213 -6.231978031839795 -8.646946868422409 10.021829307702061
   10   3.012499227975640  4.177571330762293 -6.680775102707960 -7.906114364695713  8.824841486399649

               10        

    0   0.012989294779729
    1  -0.076570128861979
    2  -0.199237002884742
    3   0.387197675454555
    4   1.362138801708489
    5   3.010646520204973
    6   4.176071873388312
    7  -6.683174071054728
    8  -7.906623291422854
    9   8.824675297137929
   10  11.270284519784711
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000005861399
Norm of residual vector 0  after precondition    0.0000005861399
                     1   0.0000647752   7.96e-09    5.86e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932327   0.0018350   0.0546009   0.0420071  -0.0344027   0.0235578   0.0249454  -0.0954142   0.0026840  -0.0033289
    2  -0.1106474   0.1300344  -0.1691961  -0.2332146   0.1609560  -0.2081183  -0.2051028   0.8749075  -0.0256590   0.0457952
    3   0.0339588  -0.2291644   0.2879121   0.5930112  -0.5755540   0.2000616  -0.0880309   0.3907031   0.0204690   0.0850226
    4   0.0094764  -0.4769498   0.4802402   0.1830844   0.4855439  -0.4488968   0.2176807   0.0623100  -0.0845338  -0.1517784
    5  -0.0016874   0.4298727  -0.1694788   0.2264734  -0.2149451  -0.2998920   0.5950451   0.0937927  -0.1779560  -0.4295324
    6   0.0004129  -0.4686397  -0.1341233  -0.3113985  -0.0940101   0.4193205   0.0712263   0.1222503  -0.0919210  -0.6404940
    7  -0.0001327   0.4689781   0.3490373   0.2197707   0.2648426   0.1842622  -0.4257731  -0.0129085   0.2141908  -0.4511431
    8  -0.0000304   0.2495044   0.4150869  -0.1645257   0.1219846   0.4031549   0.1574821   0.0896634  -0.5896476   0.0559018
    9   0.0000082  -0.1210031  -0.4216312   0.3787569   0.0885902  -0.1426200  -0.4393218  -0.1151587  -0.3406814  -0.2864558
   10   0.0000021  -0.0418838  -0.3405478   0.3977655   0.4131343   0.3590168   0.1558777   0.0634602  -0.2911223   0.2845442
   11  -0.0000004   0.0093581   0.1424269  -0.1826552  -0.2954741  -0.3211137  -0.3458894  -0.1402301  -0.5977237   0.0567279

          11

    1  -0.0002246
    2   0.0030953
    3   0.0073181
    4  -0.0194367
    5  -0.0804770
    6  -0.1879177
    7  -0.2637157
    8   0.4235247
    9   0.4836297
   10  -0.4717587
   11  -0.5023907
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9932327  -0.0009713   0.0588796  -0.0387277   0.0353849  -0.0032794  -0.0896331  -0.0430904   0.0034068  -0.0000864
    2   0.1106474  -0.1315614  -0.2103446   0.2159967  -0.1966667   0.0555814   0.8231017   0.3912749  -0.0461336   0.0032278
    3  -0.0339588   0.2322561   0.3645431  -0.6587870   0.4719769  -0.1278899   0.3572606   0.1680129  -0.0858961   0.0071404
    4  -0.0094763   0.4820633   0.5475867   0.0536344  -0.5241708   0.4113041  -0.0091698   0.1203156   0.1524259  -0.0216813
    5   0.0016875  -0.4339557  -0.1232666  -0.2978280   0.1180878   0.6043722  -0.1473105   0.3150204   0.4283861  -0.0943989
    6  -0.0004129   0.4680786  -0.1983707   0.2679649   0.3155955  -0.2384630  -0.0321759   0.2351928   0.6332592  -0.2230617
    7   0.0001327  -0.4660408   0.4244780  -0.0477265  -0.2268904  -0.4260673   0.1525939  -0.2213203   0.4368150  -0.3128652
    8   0.0000303  -0.2418467   0.3850568   0.2914736   0.1303977  -0.2336063  -0.2384208   0.5705065  -0.0280387   0.5005842
    9  -0.0000082   0.1115775  -0.3343735  -0.4526653  -0.4211479  -0.2693297  -0.0195452   0.0029796   0.3163610   0.5633088
   10  -0.0000017   0.0285336  -0.1573019  -0.2496424  -0.3211843  -0.2838994  -0.2889692   0.5228004  -0.3017260  -0.5244186
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932327   0.0018350   0.0546009   0.0420071  -0.0344027   0.0235578   0.0249454  -0.0954142   0.0026840  -0.0033289
    2  -0.1106474   0.1300344  -0.1691961  -0.2332146   0.1609560  -0.2081183  -0.2051028   0.8749075  -0.0256590   0.0457952
    3   0.0339588  -0.2291644   0.2879121   0.5930112  -0.5755540   0.2000616  -0.0880309   0.3907031   0.0204690   0.0850226
    4   0.0094764  -0.4769498   0.4802402   0.1830844   0.4855439  -0.4488968   0.2176807   0.0623100  -0.0845338  -0.1517784
    5  -0.0016874   0.4298727  -0.1694788   0.2264734  -0.2149451  -0.2998920   0.5950451   0.0937927  -0.1779560  -0.4295324
    6   0.0004129  -0.4686397  -0.1341233  -0.3113985  -0.0940101   0.4193205   0.0712263   0.1222503  -0.0919210  -0.6404940
    7  -0.0001327   0.4689781   0.3490373   0.2197707   0.2648426   0.1842622  -0.4257731  -0.0129085   0.2141908  -0.4511431
    8  -0.0000304   0.2495044   0.4150869  -0.1645257   0.1219846   0.4031549   0.1574821   0.0896634  -0.5896476   0.0559018
    9   0.0000082  -0.1210031  -0.4216312   0.3787569   0.0885902  -0.1426200  -0.4393218  -0.1151587  -0.3406814  -0.2864558
   10   0.0000021  -0.0418838  -0.3405478   0.3977655   0.4131343   0.3590168   0.1558777   0.0634602  -0.2911223   0.2845442
   11  -0.0000004   0.0093581   0.1424269  -0.1826552  -0.2954741  -0.3211137  -0.3458894  -0.1402301  -0.5977237   0.0567279

          11

    1  -0.0002246
    2   0.0030953
    3   0.0073181
    4  -0.0194367
    5  -0.0804770
    6  -0.1879177
    7  -0.2637157
    8   0.4235247
    9   0.4836297
   10  -0.4717587
   11  -0.5023907

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6971196741
<R|R> =   1.0000000000000002
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.002       14.2   0.0000647752   -75.6971196741

Largest components of excited wave function #1:
	RIA alpha
	          2   5        -0.0195729688
	          3   1         0.0089753210
	          1   5        -0.0000011729
	Ria beta
	          2   6         0.9913482890
	          2   5        -0.0601421985
	          1   6         0.0000053586
	RIJAB alpha
	  1   2   0   5         0.0006729688
	  1   2   5   0        -0.0006729688
	  2   1   0   5        -0.0006729688
	  2   1   5   0         0.0006729688
	  1   2   2   5        -0.0004138944
	Rijab beta
	  4   2   8   5         0.0196883763
	  4   2   7   5        -0.0195778666
	  2   1   5   3        -0.0116735814
	  2   1   5   0        -0.0106895516
	  2   0   5   3         0.0010387354
	RIjAb alpha,beta
	  3   2   5   5        -0.0490876405
	  2   1   0   6         0.0396301830
	  2   2   1   5         0.0375661711
	  3   2   5   6        -0.0302152051
	  4   2   8   5         0.0276746600

	Total # of sigma evaluations: 11
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:27 2008

user time   =       0.16 seconds =       0.00 minutes
system time =       0.11 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684886518711998
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589014755810297
	Reference energy    (CC_INFO) =  -75.589014755810354
	CCSD energy         (CC_INFO) =   -0.108169693468516
	Total CCSD energy   (CC_INFO) =  -75.697184449278865

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0000647752   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997600682411307    2.181e-02
	   2         0.997546263807698    1.034e-02
	   3         0.998032313639555    4.093e-03
	   4         0.998152167097353    8.967e-04
	   5         0.998163115042169    1.576e-04
	   6         0.998167084027715    3.374e-05
	   7         0.998168579467297    9.342e-06
	   8         0.998169024595773    2.584e-06
	   9         0.998169119374031    5.972e-07
	  10         0.998169129985258    1.227e-07
	  11         0.998169128084329    2.587e-08

	Initial  <L|R>  =        0.9971476766
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860705648
	L2 * R2 =        0.0139294352
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001024373328915

	Largest LIA Amplitudes:
	          2   0        -0.0201143616
	          3   6         0.0094420594
	          1   0        -0.0000011573
	          3   5        -0.0000009560
	          3   0        -0.0000007941
	          3   0        -0.0000005102
	          0   0        -0.0000000749

	Largest Lia Amplitudes:
	          2   1         0.9904620871
	          2   0        -0.0615079956
	          1   1         0.0000058022
	          1   0        -0.0000002349
	          0   0        -0.0000000919
	          0   1        -0.0000000755

	Largest LIJAB Amplitudes:
	  3   2   3   0        -0.0003754377
	  4   2   8   5         0.0003115610
	  4   2   7   5        -0.0003112129
	  2   1   5   3        -0.0002888120
	  2   1   5   0         0.0002222256
	  2   1   5   2        -0.0002090135
	  3   2   2   0         0.0001508299
	  3   1   2   1        -0.0001061184
	  3   1   3   1        -0.0000787143
	  3   2   8   7         0.0000592269

	Largest Lijab Amplitudes:
	  4   2   7   5        -0.0248241561
	  4   2   8   5         0.0246271146
	  2   1   6   0        -0.0237350928
	  2   1   5   3        -0.0142681385
	  2   1   5   0        -0.0141063946
	  4   2   7   6        -0.0118657005
	  2   1   6   2         0.0102728829
	  4   2   8   6         0.0077707851
	  2   1   6   3        -0.0072514294
	  4   2   9   6         0.0039630465

	Largest LIjAb Amplitudes:
	  3   2   5   5        -0.0528330366
	  2   2   1   5         0.0422940186
	  2   1   0   6         0.0362283012
	  2   2   1   6        -0.0331097639
	  4   2   8   5         0.0323356389
	  4   2   7   5        -0.0302296515
	  3   2   5   6        -0.0263733729
	  1   2   3   5        -0.0262961270
	  1   2   0   5        -0.0245400861
	  2   4   7   6         0.0197526688

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684886518711998
	SCF energy          (chkpt)   =  -75.589014755810297
	Reference energy    (file100) =  -75.589014755810354
	CCSD energy         (CC_INFO) =   -0.108169693468516
	Total CCSD energy   (CC_INFO) =  -75.697184449278865

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647752   0.00000000

energy:    0.0000647752
XIA amplitudes: norm=   0.063442992404744 dot=   0.004025013285268
X1 amplitudes:  norm=   0.077032811646687 dot=   0.005934054070194
Norm of Xi:    1.399029948936314
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684886518711998
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589014755810297
	Reference energy    (CC_INFO) =  -75.589014755810354
	CCSD energy         (CC_INFO) =   -0.108169693468516
	Total CCSD energy   (CC_INFO) =  -75.697184449278865
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113343838577313    0.000e+00
	   1         0.147916791157894    5.479e-02
	   2         0.157949293628427    1.462e-02
	   3         0.160060391226168    3.390e-03
	   4         0.160229945829372    7.094e-04
	   5         0.160227214990250    1.595e-04
	   6         0.160223595505790    5.397e-05
	   7         0.160222124568488    1.734e-05
	   8         0.160222276780782    4.284e-06
	   9         0.160222444411284    8.747e-07
	  10         0.160222462027062    2.641e-07
	  11         0.160222448416645    7.591e-08

	Largest LIA Amplitudes:
	          2   1        -0.0325430358
	          3   5        -0.0317364308
	          1   0         0.0130811335
	          4   8        -0.0126416582
	          1   3         0.0091156170
	          4   7         0.0087079674
	          1   2        -0.0070051025
	          4   9         0.0010524856
	          0   3         0.0006273236
	          0   0         0.0003479687

	Largest Lia Amplitudes:
	          1   0        -0.0298904209
	          4   7        -0.0167295549
	          1   2         0.0126948794
	          4   9         0.0092385881
	          2   1        -0.0066955835
	          4   8         0.0058047564
	          1   3        -0.0048483530
	          0   3        -0.0003234275
	          0   0        -0.0003000561
	          1   4         0.0002516180

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0276354077
	  4   3   8   5         0.0202728408
	  4   2   8   1        -0.0196251663
	  4   3   7   5        -0.0188344314
	  4   2   7   1         0.0182258241
	  3   1   5   3        -0.0127864692
	  2   1   3   1        -0.0121540438
	  3   1   5   0        -0.0105667505
	  2   1   1   0         0.0101155845
	  4   1   7   0        -0.0097112396

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0104669441
	  4   1   8   3         0.0087545178
	  4   1   8   0         0.0082449355
	  4   1   7   3        -0.0074190208
	  4   2   7   1        -0.0056855785
	  4   2   8   1         0.0051144883
	  2   1   1   0        -0.0040892927
	  4   1   7   2         0.0033805093
	  2   1   3   1         0.0026814618
	  4   1   8   2        -0.0017609304

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0349514549
	  4   4   8   8        -0.0329989719
	  4   4   7   7        -0.0290400165
	  4   4   8   7         0.0277115574
	  4   4   7   8         0.0270543953
	  2   4   1   8        -0.0265415991
	  3   4   5   8         0.0261115441
	  2   4   1   7         0.0251839564
	  3   4   5   7        -0.0243640922
	  4   1   8   0         0.0238313248

	Iterations converged.

Norm of Zeta:    0.160222448416645
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.684886518711998
	SCF energy          (chkpt)   =  -75.589014755810297
	Reference energy    (file100) =  -75.589014755810354
	CCSD energy         (CC_INFO) =   -0.108169693468516
	Total CCSD energy   (CC_INFO) =  -75.697184449278865

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647752   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.794871026317699
	IJKL energy                =    0.028487080610970
	IJKA energy                =   -0.012304874875914
	IJAB energy                =   -0.152568765820145
	IBJA energy                =   -0.742754272677423
	CIAB energy                =   -0.047228821209773
	ABCD energy                =    0.023393710867422
	Total two-electron energy  =   -0.902975943104863
	Total EOM CCSD correlation energy        =   -0.108104916787164
	CCSD correlation + EOM excitation energy =   -0.108104918306224
	Total EOM CCSD energy                    =  -75.697119672597523

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.618518631497352
	Kinetic energy (corr)  =   -0.044365629135757
	Kinetic energy (total) =   75.574153002361598
	-V/T (ref)             =    1.999609832667699
	-V/T (corr)            =   -1.438141768203501
	-V/T (total)           =    2.001627956676054

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.269652059363276
	IJKL energy                =   -6.651559317089498
	IJKA energy                =   -0.027720833730437
	IJAB energy                =   -0.152568765820145
	IBJA energy                =    6.477927050831982
	CIAB energy                =   -0.047228821209773
	ABCD energy                =    0.023393710867422
	Total two-electron energy  =   -0.377756976150450
	Total EOM CCSD correlation energy        =   -0.108104916787174
	CCSD correlation + EOM excitation energy =   -0.108104918306224
	Total EOM CCSD energy                    =  -75.697119672597523

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.269652059363276
	IJKL energy                =   -6.651559317089497
	IJKA energy                =   -0.027720833730437
	IJAB energy                =   -0.347094271621080
	IBJA energy                =    6.672452556632916
	CIAB energy                =   -0.047228821209773
	ABCD energy                =    0.023393710867422
	Total two-electron energy  =   -0.377756976150449
	Total EOM CCSD correlation energy        =   -0.108104916787173
	CCSD correlation + EOM excitation energy =   -0.108104918306224
	Total EOM CCSD energy                    =  -75.697119672597523
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:28 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217035
     2      2          0        0.86245524
     2      3          0        0.94974935
     2      4          0        0.84929431
     2      5          1        1.46486214
     2      6          1        1.10395854
     2      7          1        0.78565343
     2      8          1        0.53379139
     2      9          1        0.36661969
     2     10          1        0.21521481
     3     11          0        0.36145073
     3     12          0        0.00666464
     1     13          0        0.36145073
     1     14          0        0.00666464


 -Atomic bond populations :

           1           2           3

    1   0.1480793   0.2183793  -0.0017188
    2   0.2183793   6.6296464   0.2183793
    3  -0.0017188   0.2183793   0.1480793


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.368115        +0.631885
       2            8.263769        -0.263769
       3            0.368115        +0.631885


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   2.81650665e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.00035 D  =   1.18308557e-33 C*m  =   0.00013954 a.u.
    |mu|   =   0.00035 D  =   1.18308557e-33 C*m  =   0.00013954 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8998521072          0.0001291485
    2      8            0.0000000000          0.0000000000         -0.0000162751
    3      1            0.0000000000          1.8998521072          0.0001291485


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46211441     0.00000000   -0.08248625    0.00000249
       2      -21.81759251     0.00000000    0.00000000   -0.00001223
       3       -0.46211441     0.00000000    0.08248625    0.00000249


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.96675643           -1.57812053           -1.03440538
       2          -1233.04293820        -1237.00573095        -1238.19756733
       3             -0.96675643           -1.57812053           -1.03440538

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00023067
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00023067


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22633768           -0.38502641            0.15868873
       2              3.03914063           -0.92365212           -2.11548851
       3              0.22633768           -0.38502641            0.15868873

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00023067
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00023067


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28483024
       2            295.09285937
       3              0.28483024


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249839304209178
    One-electron Darwin term     :   0.197516813024215
    Total one-electron MVD terms :   -0.052322491184963

******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6848865187
	Total SCF Energy            =       -75.5890147558

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000    -0.000015683619     0.000001392663
       2        0.000000000000     0.000000000000    -0.000002785327
       3        0.000000000000     0.000015683619     0.000001392663

******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8998521072   0.0001291485
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0000162751
  1.0     1.00782503   0.0000000000   1.8998521072   0.0001291485
                       0.0000000000  -0.0000156836   0.0000013927
                       0.0000000000   0.0000000000  -0.0000027853
                       0.0000000000   0.0000156836   0.0000013927

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00535851)
    (2 2 3) (1.00535851)
Bends
    (3 1 2 3) (179.99122863)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6971196741

Taking geometry step number 10

BuB^t Determinant: 2.450888e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 6 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00535851   -0.00012921   -0.00002009    1.00533842
 2    1.00535851   -0.00012921   -0.00002009    1.00533842
 3    3.14143956    0.00001153    0.00015326    3.14159283
   MAX force:    0.0001292138   RMS force:    0.0001057123

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000033738389  0.000000204447
    3  0.000000075023  0.000000202989
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  1.0   0.0000000000  -1.8998141419   0.0000001491
  8.0   0.0000000000   0.0000000000  -0.0000000188
  1.0   0.0000000000   1.8998141419   0.0000001491

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:29 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 1709 two-electron integrals to IWL file 33

******************************************************************************
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Wed Mar 12 18:29:29 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:29 2008


             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = DZ EOM CCSD H2O+ optimization
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.6850600995536

  using old vector from file30 as initial guess
  energy from old vector:   -75.58901476

  level shift                      = 1.000000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.020000
  iterations before extrapolation  = 0
  4 error matrices will be kept

  keeping integrals in 29520 bytes of core

  The lowest eigenvalue of the overlap matrix was 4.294260e-02


  Using DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     0     1   
  SOCC:              0     0     1     0   


  open-shell energy coeffs
  open shell pair    alpha         beta
        1  1       0.000000     -1.000000
  reading integrals in the IWL format from files 33,35,36,37

         6 integrals written to file92 in   1 buffers
      1067 integrals written to file93 in   1 buffers
  wrote 0 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -75.5890159259    8.427408e+01    0.000000e+00    0.000000e+00
    2       -75.5890159269    1.004679e-09    1.124111e-06    2.000350e-05
    3       -75.5890159273    4.011156e-10    7.295905e-07    1.116474e-05
    4       -75.5890159275    1.453344e-10    4.441099e-07    6.226577e-06
    5       -75.5890159275    5.792344e-11    3.133305e-07    4.365338e-06
    6       -75.5890159275    2.398792e-11    2.262877e-07    2.914608e-06
    7       -75.5890159275    9.890755e-12    1.595759e-07    1.866136e-06
    8       -75.5890159276    3.637979e-12    1.042651e-07    1.135980e-06
    9       -75.5890159276    1.350031e-12    6.533976e-08    6.701690e-07
   10       -75.5890159276    4.263256e-13    3.949628e-08    3.847229e-07
   11       -75.5890159276    1.278977e-13    2.306959e-08    2.162531e-07
   12       -75.5890159276    4.263256e-14    1.314115e-08    1.200035e-07
   13       -75.5890159276    1.421085e-14    7.345425e-09    6.620282e-08
   14       -75.5890159276    4.263256e-14    4.052895e-09    3.652251e-08
   15       -75.5890159276   -4.263256e-14    2.223000e-09    2.025383e-08
   16       -75.5890159276    0.000000e+00    1.220798e-09    1.132574e-08
   17       -75.5890159276    0.000000e+00    6.747339e-10    6.385865e-09
   18       -75.5890159276   -2.842171e-14    3.762182e-10    3.620797e-09
   19       -75.5890159276    8.526513e-14    2.114141e-10    2.055946e-09
   20       -75.5890159276   -4.263256e-14    1.193341e-10    1.164657e-09
   21       -75.5890159276   -1.421085e-14    6.743985e-11    6.568848e-10

 Correcting phases of orbitals.

 ci_typ is EOM_CCSD so mo vector will be rotated

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -21.044621     2A1     -1.753904     1B2     -1.218508  
   3A1     -0.965160  

  Singly occupied orbitals
   1B1     -0.661526  

  Unoccupied orbitals
   4A1     -0.158623     2B2     -0.015348     5A1      0.476049  
   2B1      0.479631     6A1      0.564789     3B2      0.779738  
   4B2      1.115128     7A1      1.142696     8A1     42.806351  


      * SCF total energy   =     -75.589015927555
        kinetic energy     =      75.618580931884
        nuc. attr. energy  =    -193.122883980618
        elec. rep. energy  =      41.915287121180
        potential energy   =    -151.207596859439
        virial theorem     =       2.000391128314
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:29 2008

user time   =       0.00 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:29 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Backtransform   =	No
	Print Level     =	1
	Print TEIs      =	No
	Reference wfn   =	ROHF
	Derivative      =	First
	Delete TEI File =	Yes
	Memory (Mbytes) =	256.0
	Cache Level     =	2
	Cache Type      =	LRU
	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of SOs        = 14
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68506009955360
	SCF energy          (chkpt) =    -75.58901592755484

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:29 2008


			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	ROHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	True
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 14
	Number of active MOs = 14

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   8	    0	    3	    0	    5	    0
	 A2 	   0	    0	    0	    0	    0	    0
	 B1 	   2	    0	    0	    1	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.68506009955360
	SCF energy          (chkpt) =    -75.58901592755484

	Size of irrep 0 of <ab|cd> integrals:      0.001 (MW) /      0.012 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.003 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.023 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.006 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.012 (MB)

	Size of irrep 0 of tIjAb amplitudes:       0.000 (MW) /      0.003 (MB)
	Size of irrep 1 of tIjAb amplitudes:       0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.006 (MB)


	Sorting File: A <ij|kl> nbuckets = 1
	Sorting File: B <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -117.50430304873467
	Two-electron (AA) energy     =     15.56082626485986
	Two-electron (BB) energy     =      9.48760725851062
	Two-electron (AB) energy     =     20.70601025994093
	Two-electron energy          =     33.23022702162618
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.58901592755490
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:29 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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Wed Mar 12 18:29:29 2008

			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.685060099553599
	SCF energy          (chkpt)   =  -75.589015927554840
	Reference energy    (file100) =  -75.589015927554897

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =     ROHF
	Memory (Mbytes) =  256.0
	Maxiter         =    100
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	Using old T1 amplitudes.
	Using old T2 amplitudes.
	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.108169507717723    0.000e+00    0.007454    0.014086    0.014086
     1        -0.108168694395400    1.783e-05    0.007454    0.014086    0.014086
     2        -0.108168596348210    5.591e-06    0.007454    0.014086    0.014086
     3        -0.108168515232615    2.946e-06    0.007454    0.014086    0.014086
     4        -0.108168521675444    8.877e-07    0.007454    0.014086    0.014086
     5        -0.108168520539815    1.873e-07    0.007454    0.014086    0.014086
     6        -0.108168520890889    7.846e-08    0.007454    0.014086    0.014086

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0096898471
	          4   8        -0.0095119780
	          1   0         0.0093526384
	          1   3         0.0068070724
	          1   2        -0.0067671546
	          2   1         0.0038242447
	          4   7         0.0033486591
	          4   9         0.0015670516
	          0   3         0.0006622178
	          0   0         0.0003905995

	Largest Tia Amplitudes:
	          1   0        -0.0328326248
	          2   1         0.0243474171
	          4   7        -0.0207293670
	          1   2         0.0128388298
	          4   9         0.0094196869
	          4   8         0.0069731865
	          1   3        -0.0058717511
	          0   3        -0.0002867945
	          1   4         0.0002760264
	          0   0        -0.0002663542

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0270810301
	  4   2   8   1        -0.0202797519
	  4   3   8   5         0.0201931244
	  4   2   7   1         0.0191565145
	  4   3   7   5        -0.0189451208
	  2   1   3   1        -0.0125213486
	  3   1   5   3        -0.0123827476
	  3   1   5   0        -0.0109334883
	  4   1   7   0        -0.0102389052
	  2   1   1   0         0.0101495752

	Largest Tijab Amplitudes:
	  4   2   8   1        -0.0198141389
	  4   2   7   1         0.0196901782
	  2   1   3   1        -0.0117522803
	  2   1   1   0         0.0107548444
	  4   1   7   0        -0.0107073792
	  4   1   8   3         0.0087890123
	  4   1   8   0         0.0082431004
	  4   1   7   3        -0.0074848011
	  4   1   7   2         0.0035551972
	  4   1   8   2        -0.0017957022

	Largest TIjAb Amplitudes:
	  2   2   1   1        -0.0513385824
	  3   1   0   6        -0.0402984340
	  4   4   0   0        -0.0362032408
	  3   2   5   1         0.0359105035
	  4   4   8   8        -0.0331325347
	  4   4   7   7        -0.0294478638
	  4   2   8   1        -0.0278642722
	  4   4   8   7         0.0277979677
	  4   4   7   8         0.0272534773
	  2   4   1   8        -0.0268979577

	SCF energy       (chkpt)   =  -75.589015927554840
	Reference energy (file100) =  -75.589015927554897
	CCSD correlation energy    =   -0.108168520890889
      * CCSD total energy          =  -75.697184448445782

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:29 2008

user time   =       0.11 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008


			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008


	**********************************************************
	*  CCEOM: An Equation of Motion Coupled Cluster Program  *
	**********************************************************

	Nuclear Rep. energy (chkpt)   =    8.685060099553599
	SCF energy          (chkpt)   =  -75.589015927554840
	Reference energy    (file100) =  -75.589015927554897
	CCSD energy         (file100) =   -0.108168520890889

	Input parameters:
	-----------------
	Reference wfn   =    ROHF
	Reference EOM wfn=    ROHF
	Memory (Mbytes) =  256.0
	AO Basis        =     No
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	Num. of threads =     1
	Local CC        =     No


	CCEOM parameters:
	-----------------
	States sought per irrep     = A1  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    B1 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 3670.6929908330
Fmi   dot Fmi   total  901.7427147362
Fme   dot Fme   total    0.0035971873
WMBIJ dot WMBIJ total    1.4943677383
Wmbij dot Wmbij total    1.0101726625
WMbIj dot WMbIj total    3.0749592531
WmBiJ dot WmBiJ total    3.1134536058
Symmetry of ground state: B1 
Symmetry of excited state: A1 
Symmetry of right eigenvector: B1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.7969803545
SigmaSS, D(norm sigma)=  -0.8492659067
SigmaSS, D(norm sigma)=  -0.0898159980
SigmaSS, D(norm sigma)=  -0.8009799101
SigmaSS, D(norm sigma)=   0.5346912816
SigmaSS, D(norm sigma)=   0.4827134040
SigmaSS, D(norm sigma)=  -1.0210164450
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9588072485
SigmaSS, D(norm sigma)=  -0.9824555934
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9701901618
SigmaSS, D(norm sigma)=  -0.9701901618
SigmaSS, D(norm sigma)=   0.9701901618
SigmaSS, D(norm sigma)=   0.0192316400
Done.


	DPD File2: CME 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 141 DPD File2: CME 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000000000094271  0.000000000000000
    1  (  1) -0.000000001318722  0.000000000000000
    2  (  2) -0.012724385330003  0.000000000000000

	File 141 DPD File2: CME 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 141 DPD File2: CME 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000001742603  0.012904881964236 -0.000000000760038 -0.000000000770015  0.000000000004200

	File 141 DPD File2: CME 0
	Matrix for Irrep 3
	----------------------------------------

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 0   qnum = 1   irrep = 2 
	Irreps = 4

	   Row and column dimensions for DPD Block:
	   ----------------------------------------
	   Irrep: 0 row =     3	col =     2
	   Irrep: 1 row =     0	col =     3
	   Irrep: 2 row =     1	col =     5
	   Irrep: 3 row =     1	col =     0

	File 142 DPD File2: Cme 0
	Matrix for Irrep 0
	----------------------------------------

                         0                  1     
                      (  5)              (  6)    

    0  (  0) -0.000000000136726 -0.000000000058160
    1  (  1)  0.000000000246812  0.000000008188576
    2  (  2) -0.043776818857168  0.998876941454857

	File 142 DPD File2: Cme 0
	Matrix for Irrep 1
	----------------------------------------

                         0                  1                  2     
                      (  7)              (  8)              (  9)    


	File 142 DPD File2: Cme 0
	Matrix for Irrep 2
	----------------------------------------

                         0                  1                  2                  3                  4     
                      (  0)              (  1)              (  2)              (  3)              (  4)    

    0  (  3)  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.0296456717
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.3739999863
WabejDS, D(norm sigma)=  -0.1401818759
WnmjeDS, D(norm sigma)=   0.0000483634
WbmfeDS, D(norm sigma)=   0.0033085985
Fbe_FDD , D(norm sigma)=   0.0000000000
 Fmj_DD, D(norm sigma)=   0.0000000000
WmnijDD, D(norm sigma)=   0.0000000000
WabefDD, D(norm sigma)=   0.0000000000
WmbejDD, D(norm sigma)=   0.0000000000
WmnefDD XAF, D(norm sigma)=   0.0000000000
WmnefDD XLI, D(norm sigma)=   0.0000000000
resetting norm
resetting norm
Total sigma0 norm af clean, D(norm sigma)=   0.2668207441
The G Matrix

                0        

    0   0.029645671739326
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2651687078557
Norm of residual vector 0  after precondition    0.2651687078557
                     1   0.0296456717   2.96e-02    2.65e-01      N
Norm of residual vector af preconditioning    0.0793510767261
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000004861
FSD    , D(norm sigma)=   0.0190330657
WamefSD, D(norm sigma)=   0.2886912726
WmnieSD, D(norm sigma)=   0.0275317653
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=  -0.0000000000
WnmjeDS, D(norm sigma)=   0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
Fbe_FDD , D(norm sigma)=   0.8745460642
 Fmj_DD, D(norm sigma)=   2.1945337963
WmnijDD, D(norm sigma)=   0.6941651730
WabefDD, D(norm sigma)=   0.5022695405
WmbejDD, D(norm sigma)=  -1.8714581404
WmnefDD XAF, D(norm sigma)=   0.0157045839
WmnefDD XLI, D(norm sigma)=   0.0003343552
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.7453519624
The G Matrix

                0                  1        

    0   0.029645671739326 -0.277185751538221
    1  -0.249404199719266  2.428173357310801
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0510889913325
Norm of residual vector 0  after precondition    0.0510889913325
                     1   0.0011615538  -2.85e-02    5.11e-02      N
Norm of residual vector af preconditioning    0.0190750782891
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.6835334690
FSD    , D(norm sigma)=   0.0018690402
WamefSD, D(norm sigma)=  -0.0469582067
WmnieSD, D(norm sigma)=   0.1294801864
WmaijDS, D(norm sigma)=   0.0463087359
WabejDS, D(norm sigma)=  -0.0209585019
WnmjeDS, D(norm sigma)=   0.0000963442
WbmfeDS, D(norm sigma)=  -0.0001205748
Fbe_FDD , D(norm sigma)=   0.5377096821
 Fmj_DD, D(norm sigma)=   1.4146801802
WmnijDD, D(norm sigma)=   0.4292444221
WabefDD, D(norm sigma)=   0.3345560186
WmbejDD, D(norm sigma)=  -1.3132237566
WmnefDD XAF, D(norm sigma)=   0.0029446288
WmnefDD XLI, D(norm sigma)=   0.0005820995
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   2.1997437668
The G Matrix

                0                  1                  2        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656
    1  -0.249404199719266  2.428173357310801  0.575011038226901
    2  -0.019957078297071  0.599644785371192  1.434078584681731
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0177245981365
Norm of residual vector 0  after precondition    0.0177245981365
                     1   0.0001187827  -1.04e-03    1.77e-02      N
Norm of residual vector af preconditioning    0.0049701770863
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.5864704665
FSD    , D(norm sigma)=  -0.0019768872
WamefSD, D(norm sigma)=   0.1044177874
WmnieSD, D(norm sigma)=  -0.0623524573
WmaijDS, D(norm sigma)=   0.0423540612
WabejDS, D(norm sigma)=  -0.0167980006
WnmjeDS, D(norm sigma)=   0.0000729343
WbmfeDS, D(norm sigma)=  -0.0002490214
Fbe_FDD , D(norm sigma)=   1.0660045809
 Fmj_DD, D(norm sigma)=   1.7732132465
WmnijDD, D(norm sigma)=   0.4473762815
WabefDD, D(norm sigma)=   0.3518290575
WmbejDD, D(norm sigma)=  -1.3212884907
WmnefDD XAF, D(norm sigma)=   0.0015704280
WmnefDD XLI, D(norm sigma)=   0.0001511507
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.9707951375
The G Matrix

                0                  1                  2                  3        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0070827188888
Norm of residual vector 0  after precondition    0.0070827188888
                     1   0.0000450365  -7.37e-05    7.08e-03      N
Norm of residual vector af preconditioning    0.0010288439464
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.3113826547
FSD    , D(norm sigma)=  -0.0036450719
WamefSD, D(norm sigma)=   0.0567845513
WmnieSD, D(norm sigma)=  -0.0538790735
WmaijDS, D(norm sigma)=   0.0212884488
WabejDS, D(norm sigma)=  -0.0123203210
WnmjeDS, D(norm sigma)=   0.0005718994
WbmfeDS, D(norm sigma)=  -0.0003126234
Fbe_FDD , D(norm sigma)=   3.8697226371
 Fmj_DD, D(norm sigma)=   4.1243122329
WmnijDD, D(norm sigma)=   0.6277954046
WabefDD, D(norm sigma)=   0.3177894130
WmbejDD, D(norm sigma)=  -1.1683746275
WmnefDD XAF, D(norm sigma)=   0.0009447470
WmnefDD XLI, D(norm sigma)=   0.0000012538
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   8.0920615252
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0019152067333
Norm of residual vector 0  after precondition    0.0019152067333
                     1   0.0000529394   7.90e-06    1.92e-03      N
Norm of residual vector af preconditioning    0.0002638512624
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.1202978031
FSD    , D(norm sigma)=   0.0012753165
WamefSD, D(norm sigma)=   0.0554688179
WmnieSD, D(norm sigma)=  -0.0441533172
WmaijDS, D(norm sigma)=   0.0080866683
WabejDS, D(norm sigma)=  -0.0042312011
WnmjeDS, D(norm sigma)=   0.0001642421
WbmfeDS, D(norm sigma)=  -0.0001708247
Fbe_FDD , D(norm sigma)=   6.1063241298
 Fmj_DD, D(norm sigma)=   7.0674170658
WmnijDD, D(norm sigma)=   0.9937293422
WabefDD, D(norm sigma)=   0.3357352338
WmbejDD, D(norm sigma)=  -1.2283946824
WmnefDD XAF, D(norm sigma)=   0.0001119855
WmnefDD XLI, D(norm sigma)=   0.0000726905
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=  13.4117332699
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
    5   0.010789824401075 -0.177962609129020 -0.409684123225066  0.852300408723319  3.051130257400286

                5        

    0  -0.004797384220569
    1  -0.176769444937700
    2  -0.401075697684173
    3   0.845167521479915
    4   3.050786222896742
    5   6.088417691015843
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004505811340
Norm of residual vector 0  after precondition    0.0004505811340
                     1   0.0000612813   8.34e-06    4.51e-04      N
Norm of residual vector af preconditioning    0.0000740552686
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.1763385325
FSD    , D(norm sigma)=   0.0026494689
WamefSD, D(norm sigma)=   0.0433146353
WmnieSD, D(norm sigma)=  -0.0139154164
WmaijDS, D(norm sigma)=   0.0108153836
WabejDS, D(norm sigma)=  -0.0060319052
WnmjeDS, D(norm sigma)=   0.0002109451
WbmfeDS, D(norm sigma)=  -0.0001703060
Fbe_FDD , D(norm sigma)=   4.7650754050
 Fmj_DD, D(norm sigma)=   8.2164628775
WmnijDD, D(norm sigma)=   1.2773144833
WabefDD, D(norm sigma)=   0.3041110052
WmbejDD, D(norm sigma)=  -1.1692687588
WmnefDD XAF, D(norm sigma)=   0.0000427065
WmnefDD XLI, D(norm sigma)=   0.0000102087
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=  13.6069592651
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
    5   0.010789824401075 -0.177962609129020 -0.409684123225066  0.852300408723319  3.051130257400286
    6   0.010791995042963 -0.177996087123392 -0.376690104636498  0.633016878854442  1.985775360965206

                5                  6        

    0  -0.004797384220569  0.023790680003956
    1  -0.176769444937700 -0.178682646397666
    2  -0.401075697684173 -0.369020076020739
    3   0.845167521479915  0.626793179211455
    4   3.050786222896742  1.989602244625908
    5   6.088417691015843  4.350157698914185
    6   4.351763632773990  5.616965355630667
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001813844481
Norm of residual vector 0  after precondition    0.0001813844481
                     1   0.0000638974   2.62e-06    1.81e-04      N
Norm of residual vector af preconditioning    0.0000201554379
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.1341518629
FSD    , D(norm sigma)=   0.0015972582
WamefSD, D(norm sigma)=   0.0151976433
WmnieSD, D(norm sigma)=  -0.0350619109
WmaijDS, D(norm sigma)=   0.0116627867
WabejDS, D(norm sigma)=  -0.0063140399
WnmjeDS, D(norm sigma)=   0.0001308145
WbmfeDS, D(norm sigma)=  -0.0001354802
Fbe_FDD , D(norm sigma)=   3.7361393069
 Fmj_DD, D(norm sigma)=  12.8277824723
WmnijDD, D(norm sigma)=   1.8808223223
WabefDD, D(norm sigma)=   0.2653823179
WmbejDD, D(norm sigma)=  -1.2867448585
WmnefDD XAF, D(norm sigma)=   0.0000944988
WmnefDD XLI, D(norm sigma)=   0.0000525238
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=  17.5447575182
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
    5   0.010789824401075 -0.177962609129020 -0.409684123225066  0.852300408723319  3.051130257400286
    6   0.010791995042963 -0.177996087123392 -0.376690104636498  0.633016878854442  1.985775360965206
    7  -0.011863972669574  0.152282348016744  0.201560189616126 -0.307937141715108 -1.116475938982423

                5                  6                  7        

    0  -0.004797384220569  0.023790680003956 -0.001433987374113
    1  -0.176769444937700 -0.178682646397666  0.155466704396008
    2  -0.401075697684173 -0.369020076020739  0.208368548012788
    3   0.845167521479915  0.626793179211455 -0.312184146992776
    4   3.050786222896742  1.989602244625908 -1.117196830079925
    5   6.088417691015843  4.350157698914185 -2.774772099885227
    6   4.351763632773990  5.616965355630667 -4.586613256477866
    7  -2.775709858562779 -4.589326373590625  8.531312155878540
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000342847739
Norm of residual vector 0  after precondition    0.0000342847739
                     1   0.0000645419   6.44e-07    3.43e-05      N
Norm of residual vector af preconditioning    0.0000056998871
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.1772447934
FSD    , D(norm sigma)=   0.0047392903
WamefSD, D(norm sigma)=   0.0183885187
WmnieSD, D(norm sigma)=  -0.0250298139
WmaijDS, D(norm sigma)=   0.0135417172
WabejDS, D(norm sigma)=  -0.0061936436
WnmjeDS, D(norm sigma)=   0.0000308284
WbmfeDS, D(norm sigma)=  -0.0000414457
Fbe_FDD , D(norm sigma)=   3.8196093392
 Fmj_DD, D(norm sigma)=  14.6194355350
WmnijDD, D(norm sigma)=   2.0168108805
WabefDD, D(norm sigma)=   0.2521921957
WmbejDD, D(norm sigma)=  -1.3769535542
WmnefDD XAF, D(norm sigma)=   0.0000158009
WmnefDD XLI, D(norm sigma)=   0.0000007844
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=  19.5137912262
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
    5   0.010789824401075 -0.177962609129020 -0.409684123225066  0.852300408723319  3.051130257400286
    6   0.010791995042963 -0.177996087123392 -0.376690104636498  0.633016878854442  1.985775360965206
    7  -0.011863972669574  0.152282348016744  0.201560189616126 -0.307937141715108 -1.116475938982423
    8  -0.005349270211999  0.091512934834269  0.177980986257249 -0.101707574458230  0.384467467952497

                5                  6                  7                  8        

    0  -0.004797384220569  0.023790680003956 -0.001433987374113  0.005505409408428
    1  -0.176769444937700 -0.178682646397666  0.155466704396008  0.096902986020408
    2  -0.401075697684173 -0.369020076020739  0.208368548012788  0.178117658773571
    3   0.845167521479915  0.626793179211455 -0.312184146992776 -0.102617764984773
    4   3.050786222896742  1.989602244625908 -1.117196830079925  0.380980385950597
    5   6.088417691015843  4.350157698914185 -2.774772099885227  1.613329633980706
    6   4.351763632773990  5.616965355630667 -4.586613256477866  3.333404088001804
    7  -2.775709858562779 -4.589326373590625  8.531312155878540 -7.561596131734496
    8   1.611084302378083  3.330926804870117 -7.563197505309272 10.585127959986259
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000072693239
Norm of residual vector 0  after precondition    0.0000072693239
                     1   0.0000647277   1.86e-07    7.27e-06      N
Norm of residual vector af preconditioning    0.0000013547070
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.1115315051
FSD    , D(norm sigma)=   0.0005176227
WamefSD, D(norm sigma)=   0.0192425882
WmnieSD, D(norm sigma)=  -0.0139258558
WmaijDS, D(norm sigma)=   0.0080882927
WabejDS, D(norm sigma)=  -0.0046119869
WnmjeDS, D(norm sigma)=   0.0001399533
WbmfeDS, D(norm sigma)=  -0.0001424952
Fbe_FDD , D(norm sigma)=   3.7261538656
 Fmj_DD, D(norm sigma)=  14.1999402379
WmnijDD, D(norm sigma)=   1.9957540160
WabefDD, D(norm sigma)=   0.2436059453
WmbejDD, D(norm sigma)=  -1.3530964457
WmnefDD XAF, D(norm sigma)=   0.0000322072
WmnefDD XLI, D(norm sigma)=   0.0000180098
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=  18.9332474603
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
    5   0.010789824401075 -0.177962609129020 -0.409684123225066  0.852300408723319  3.051130257400286
    6   0.010791995042963 -0.177996087123392 -0.376690104636498  0.633016878854442  1.985775360965206
    7  -0.011863972669574  0.152282348016744  0.201560189616126 -0.307937141715108 -1.116475938982423
    8  -0.005349270211999  0.091512934834269  0.177980986257249 -0.101707574458230  0.384467467952497
    9  -0.007382728149414  0.098769416922847  0.115483027158139 -0.009283157553172  0.396315459394720

                5                  6                  7                  8                  9        

    0  -0.004797384220569  0.023790680003956 -0.001433987374113  0.005505409408428 -0.020013559484320
    1  -0.176769444937700 -0.178682646397666  0.155466704396008  0.096902986020408  0.097512039569672
    2  -0.401075697684173 -0.369020076020739  0.208368548012788  0.178117658773571  0.115105133498931
    3   0.845167521479915  0.626793179211455 -0.312184146992776 -0.102617764984773 -0.007361833199885
    4   3.050786222896742  1.989602244625908 -1.117196830079925  0.380980385950597  0.395732840591706
    5   6.088417691015843  4.350157698914185 -2.774772099885227  1.613329633980706  1.710831149346306
    6   4.351763632773990  5.616965355630667 -4.586613256477866  3.333404088001804  3.096225468671060
    7  -2.775709858562779 -4.589326373590625  8.531312155878540 -7.561596131734496 -6.232793002696654
    8   1.611084302378083  3.330926804870117 -7.563197505309272 10.585127959986259  8.647868138836028
    9   1.709815881440501  3.096469716429503 -6.232295935743172  8.647351823045177 10.022535922337790
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000022747029
Norm of residual vector 0  after precondition    0.0000022747029
                     1   0.0000647656   3.79e-08    2.27e-06      N
Norm of residual vector af preconditioning    0.0000003611996
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.2207690393
FSD    , D(norm sigma)=   0.0035342171
WamefSD, D(norm sigma)=   0.0085471067
WmnieSD, D(norm sigma)=  -0.0238320249
WmaijDS, D(norm sigma)=   0.0163609504
WabejDS, D(norm sigma)=  -0.0086855474
WnmjeDS, D(norm sigma)=   0.0002872908
WbmfeDS, D(norm sigma)=  -0.0001353619
Fbe_FDD , D(norm sigma)=   3.3583926491
 Fmj_DD, D(norm sigma)=  16.1043838618
WmnijDD, D(norm sigma)=   2.2697231505
WabefDD, D(norm sigma)=   0.2537448875
WmbejDD, D(norm sigma)=  -1.3599017318
WmnefDD XAF, D(norm sigma)=   0.0000232104
WmnefDD XLI, D(norm sigma)=   0.0000048516
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=  20.8432165491
The G Matrix

                0                  1                  2                  3                  4        

    0   0.029645671739326 -0.277185751538221 -0.032907417290656 -0.013993983942734  0.019959434900735
    1  -0.249404199719266  2.428173357310801  0.575011038226901  0.130100862977424 -0.142796793716262
    2  -0.019957078297071  0.599644785371192  1.434078584681731 -0.277218857069894 -0.344398327990087
    3  -0.009333090466298  0.109788551717621 -0.281785419881475  1.458784152672656  0.979102448781941
    4   0.008736519190081 -0.140379769616232 -0.330566213598716  0.967377035054218  3.451210605855703
    5   0.010789824401075 -0.177962609129020 -0.409684123225066  0.852300408723319  3.051130257400286
    6   0.010791995042963 -0.177996087123392 -0.376690104636498  0.633016878854442  1.985775360965206
    7  -0.011863972669574  0.152282348016744  0.201560189616126 -0.307937141715108 -1.116475938982423
    8  -0.005349270211999  0.091512934834269  0.177980986257249 -0.101707574458230  0.384467467952497
    9  -0.007382728149414  0.098769416922847  0.115483027158139 -0.009283157553172  0.396315459394720
   10   0.003330308700094 -0.070802651368474 -0.199184731135224  0.389116563782788  1.357734891795326

                5                  6                  7                  8                  9        

    0  -0.004797384220569  0.023790680003956 -0.001433987374113  0.005505409408428 -0.020013559484320
    1  -0.176769444937700 -0.178682646397666  0.155466704396008  0.096902986020408  0.097512039569672
    2  -0.401075697684173 -0.369020076020739  0.208368548012788  0.178117658773571  0.115105133498931
    3   0.845167521479915  0.626793179211455 -0.312184146992776 -0.102617764984773 -0.007361833199885
    4   3.050786222896742  1.989602244625908 -1.117196830079925  0.380980385950597  0.395732840591706
    5   6.088417691015843  4.350157698914185 -2.774772099885227  1.613329633980706  1.710831149346306
    6   4.351763632773990  5.616965355630667 -4.586613256477866  3.333404088001804  3.096225468671060
    7  -2.775709858562779 -4.589326373590625  8.531312155878540 -7.561596131734496 -6.232793002696654
    8   1.611084302378083  3.330926804870117 -7.563197505309272 10.585127959986259  8.647868138836028
    9   1.709815881440501  3.096469716429503 -6.232295935743172  8.647351823045177 10.022535922337790
   10   3.012598494857530  4.177729162145937 -6.680914621933717  7.906210515827454  8.825211898011338

               10        

    0   0.012989101067567
    1  -0.076567062080896
    2  -0.199229843699035
    3   0.387189231530668
    4   1.362155341656647
    5   3.010745753809664
    6   4.176230389885093
    7  -6.683313642933061
    8   7.906719104233401
    9   8.825045773401698
   10  11.270413293892011
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000005860337
Norm of residual vector 0  after precondition    0.0000005860337
                     1   0.0000647735   7.96e-09    5.86e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932328   0.0018341   0.0546024  -0.0420041  -0.0344022   0.0235564   0.0249468  -0.0954133   0.0026835  -0.0033288
    2  -0.1106466   0.1300365  -0.1692082   0.2332081   0.1609557  -0.2081095  -0.2051175   0.8749056  -0.0256543   0.0457940
    3   0.0339582  -0.2291560   0.2879339  -0.5930249  -0.5755370   0.2000503  -0.0880327   0.3907012   0.0204730   0.0850199
    4   0.0094760  -0.4769638   0.4802536  -0.1830310   0.4855460  -0.4488926   0.2176736   0.0623145  -0.0845359  -0.1517738
    5  -0.0016873   0.4298736  -0.1694590  -0.2264768  -0.2149318  -0.2999159   0.5950448   0.0937977  -0.1779619  -0.4295256
    6   0.0004129  -0.4686351  -0.1341572   0.3113648  -0.0940174   0.4193343   0.0712345   0.1222560  -0.0919265  -0.6404933
    7  -0.0001327   0.4689815   0.3490701  -0.2197315   0.2648452   0.1842603  -0.4257571  -0.0129183   0.2141922  -0.4511452
    8  -0.0000304   0.2494984   0.4150816   0.1645520   0.1219666   0.4031551   0.1574843   0.0896685  -0.5896489   0.0559102
    9  -0.0000082   0.1209846   0.4216048   0.3787851  -0.0886196   0.1426164   0.4393239   0.1151663   0.3406825   0.2864582
   10   0.0000021  -0.0418617  -0.3405113  -0.3977776   0.4131486   0.3590022   0.1558783   0.0634556  -0.2911249   0.2845531
   11  -0.0000004   0.0093476   0.1424152   0.1826651  -0.2954879  -0.3211108  -0.3458993  -0.1402293  -0.5977172   0.0567234

          11

    1  -0.0002246
    2   0.0030950
    3   0.0073175
    4  -0.0194358
    5  -0.0804754
    6  -0.1879186
    7  -0.2637184
    8   0.4235232
    9  -0.4836246
   10  -0.4717688
   11  -0.5023858
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9932328   0.0009715   0.0588805  -0.0387255   0.0353844  -0.0032777  -0.0896353  -0.0430836   0.0034067  -0.0000863
    2   0.1106466   0.1315616  -0.2103548   0.2159904  -0.1966695   0.0555677   0.8231288   0.3912145  -0.0461324   0.0032275
    3  -0.0339583  -0.2322436   0.3645706  -0.6587958   0.4719506  -0.1278816   0.3572753   0.1679813  -0.0858933   0.0071398
    4  -0.0094760  -0.4820711   0.5475910   0.0536871  -0.5241618   0.4112950  -0.0091609   0.1203220   0.1524212  -0.0216801
    5   0.0016874   0.4339516  -0.1232563  -0.2978274   0.1180656   0.6043858  -0.1472869   0.3150351   0.4283794  -0.0943965
    6  -0.0004128  -0.4680742  -0.1983844   0.2679328   0.3156102  -0.2384683  -0.0321599   0.2352043   0.6332588  -0.2230618
    7   0.0001327   0.4660476   0.4244875  -0.0476923  -0.2268860  -0.4260563   0.1525674  -0.2213317   0.4368182  -0.3128670
    8   0.0000303   0.2418499   0.3850416   0.2914835   0.1304207  -0.2336054  -0.2383791   0.5705260  -0.0280498   0.5005805
    9   0.0000082   0.1115702   0.3343416   0.4526691   0.4211759   0.2693370   0.0195600  -0.0029892  -0.3163606  -0.5633014
   10  -0.0000017  -0.0285272  -0.1572794  -0.2496371  -0.3211867  -0.2838962  -0.2889347   0.5228146  -0.3017345  -0.5244295
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9932328   0.0018341   0.0546024  -0.0420041  -0.0344022   0.0235564   0.0249468  -0.0954133   0.0026835  -0.0033288
    2  -0.1106466   0.1300365  -0.1692082   0.2332081   0.1609557  -0.2081095  -0.2051175   0.8749056  -0.0256543   0.0457940
    3   0.0339582  -0.2291560   0.2879339  -0.5930249  -0.5755370   0.2000503  -0.0880327   0.3907012   0.0204730   0.0850199
    4   0.0094760  -0.4769638   0.4802536  -0.1830310   0.4855460  -0.4488926   0.2176736   0.0623145  -0.0845359  -0.1517738
    5  -0.0016873   0.4298736  -0.1694590  -0.2264768  -0.2149318  -0.2999159   0.5950448   0.0937977  -0.1779619  -0.4295256
    6   0.0004129  -0.4686351  -0.1341572   0.3113648  -0.0940174   0.4193343   0.0712345   0.1222560  -0.0919265  -0.6404933
    7  -0.0001327   0.4689815   0.3490701  -0.2197315   0.2648452   0.1842603  -0.4257571  -0.0129183   0.2141922  -0.4511452
    8  -0.0000304   0.2494984   0.4150816   0.1645520   0.1219666   0.4031551   0.1574843   0.0896685  -0.5896489   0.0559102
    9  -0.0000082   0.1209846   0.4216048   0.3787851  -0.0886196   0.1426164   0.4393239   0.1151663   0.3406825   0.2864582
   10   0.0000021  -0.0418617  -0.3405113  -0.3977776   0.4131486   0.3590022   0.1558783   0.0634556  -0.2911249   0.2845531
   11  -0.0000004   0.0093476   0.1424152   0.1826651  -0.2954879  -0.3211108  -0.3458993  -0.1402293  -0.5977172   0.0567234

          11

    1  -0.0002246
    2   0.0030950
    3   0.0073175
    4  -0.0194358
    5  -0.0804754
    6  -0.1879186
    7  -0.2637184
    8   0.4235232
    9  -0.4836246
   10  -0.4717688
   11  -0.5023858

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6971196749
<R|R> =   1.0000000000000000
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      0.002       14.2   0.0000647735   -75.6971196749

Largest components of excited wave function #1:
	RIA alpha
	          2   5         0.0195728790
	          3   1        -0.0089753395
	Ria beta
	          2   6        -0.9913484068
	          2   5         0.0601420074
	RIJAB alpha
	  1   2   0   5        -0.0006729432
	  1   2   5   0         0.0006729432
	  2   1   0   5         0.0006729432
	  2   1   5   0        -0.0006729432
	  1   2   2   5         0.0004139082
	Rijab beta
	  4   2   8   5        -0.0196883986
	  4   2   7   5         0.0195773780
	  2   1   5   3         0.0116735412
	  2   1   5   0         0.0106894796
	  2   0   5   3        -0.0010387381
	RIjAb alpha,beta
	  3   2   5   5         0.0490874671
	  2   1   0   6        -0.0396295028
	  2   2   1   5        -0.0375660658
	  3   2   5   6         0.0302151207
	  4   2   8   5        -0.0276746276

	Total # of sigma evaluations: 11
******************************************************************************
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Wed Mar 12 18:29:30 2008

user time   =       0.16 seconds =       0.00 minutes
system time =       0.12 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.685060099553599
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589015927554840
	Reference energy    (CC_INFO) =  -75.589015927554897
	CCSD energy         (CC_INFO) =   -0.108168520890889
	Total CCSD energy   (CC_INFO) =  -75.697184448445782

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   2     1         No       0.0000647735   0.0000000000
	Labels for eigenvector 1:
	LIA 2 0, Lia 2 0, LIJAB 2 0, Lijab 2 0, LIjAb 2 0, 2LIjAb - LIjbA 2 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: B1 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.997600734344548    2.181e-02
	   2         0.997546317910486    1.034e-02
	   3         0.998032341946044    4.092e-03
	   4         0.998152186143731    8.967e-04
	   5         0.998163132626913    1.575e-04
	   6         0.998167101180557    3.374e-05
	   7         0.998168596441624    9.341e-06
	   8         0.998169041518667    2.584e-06
	   9         0.998169136287403    5.971e-07
	  10         0.998169146897962    1.227e-07
	  11         0.998169144997471    2.587e-08

	Initial  <L|R>  =        0.9971477334
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9860707885
	L2 * R2 =        0.0139292115
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.001024333250408

	Largest LIA Amplitudes:
	          2   0         0.0201142700
	          3   6        -0.0094420780

	Largest Lia Amplitudes:
	          2   1        -0.9904622245
	          2   0         0.0615077600

	Largest LIJAB Amplitudes:
	  3   2   3   0         0.0003754289
	  4   2   8   5        -0.0003115554
	  4   2   7   5         0.0003111994
	  2   1   5   3         0.0002888080
	  2   1   5   0        -0.0002222120
	  2   1   5   2         0.0002090211
	  3   2   2   0        -0.0001508307
	  3   1   2   1         0.0001061211
	  3   1   3   1         0.0000787137
	  3   2   8   7        -0.0000592223

	Largest Lijab Amplitudes:
	  4   2   7   5         0.0248234180
	  4   2   8   5        -0.0246270348
	  2   1   6   0         0.0237346481
	  2   1   5   3         0.0142680532
	  2   1   5   0         0.0141062241
	  4   2   7   6         0.0118651141
	  2   1   6   2        -0.0102732914
	  4   2   8   6        -0.0077704630
	  2   1   6   3         0.0072514550
	  4   2   9   6        -0.0039634624

	Largest LIjAb Amplitudes:
	  3   2   5   5         0.0528328083
	  2   2   1   5        -0.0422938482
	  2   1   0   6        -0.0362277442
	  2   2   1   6         0.0331095992
	  4   2   8   5        -0.0323354863
	  4   2   7   5         0.0302287470
	  3   2   5   6         0.0263734112
	  1   2   3   5         0.0262959314
	  1   2   0   5         0.0245399192
	  2   4   7   6        -0.0197516826

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.685060099553599
	SCF energy          (chkpt)   =  -75.589015927554840
	Reference energy    (file100) =  -75.589015927554897
	CCSD energy         (CC_INFO) =   -0.108168520890889
	Total CCSD energy   (CC_INFO) =  -75.697184448445782

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = Yes
	Use Zeta         = No
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647735   0.00000000

energy:    0.0000647735
XIA amplitudes: norm=   0.063443115180776 dot=   0.004025028863841
X1 amplitudes:  norm=   0.077033062109546 dot=   0.005934092657973
Norm of Xi:    1.399029612762791
******************************************************************************
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system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008


			**************************
			*        CCLAMBDA        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.685060099553599
	Reference           (chkpt)   = 1
	SCF energy          (chkpt)   =  -75.589015927554840
	Reference energy    (CC_INFO) =  -75.589015927554897
	CCSD energy         (CC_INFO) =   -0.108168520890889
	Total CCSD energy   (CC_INFO) =  -75.697184448445782
	Irrep of Zeta       (CC_INFO) = 0

	Input parameters:
	-----------------
	Maxiter       =     100
	Convergence   = 1.0e-07
	Restart       =     Yes
	Cache Level   =     2
	Model III     =     No
	DIIS          =     Yes
	AO Basis      =     No
	ABCD            =     NEW
	Local CC        =     No
	Paramaters for left-handed eigenvectors:
	    Irr   Root  Ground-State?    EOM energy        R0
	  1   0     1         No       0.0000000000   0.0000000000
	Labels for eigenvector 1:
	ZIA, Zia, ZIJAB, Zijab, ZIjAb, 2ZIjAb - ZIjbA
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.113342270496760    0.000e+00
	   1         0.147914699064498    5.479e-02
	   2         0.157946912632784    1.462e-02
	   3         0.160057879173273    3.390e-03
	   4         0.160227413245493    7.093e-04
	   5         0.160224680208923    1.595e-04
	   6         0.160221060445906    5.396e-05
	   7         0.160219589618734    1.734e-05
	   8         0.160219741835784    4.283e-06
	   9         0.160219909460423    8.746e-07
	  10         0.160219927078317    2.640e-07
	  11         0.160219913469827    7.585e-08

	Largest LIA Amplitudes:
	          2   1        -0.0325428124
	          3   5        -0.0317364942
	          1   0         0.0130811464
	          4   8        -0.0126413407
	          1   3         0.0091155670
	          4   7         0.0087074623
	          1   2        -0.0070054903
	          4   9         0.0010514203
	          0   3         0.0006273246
	          0   0         0.0003479724

	Largest Lia Amplitudes:
	          1   0        -0.0298895951
	          4   7        -0.0167286826
	          1   2         0.0126952297
	          4   9         0.0092385208
	          2   1        -0.0066954390
	          4   8         0.0058042848
	          1   3        -0.0048484666
	          0   3        -0.0003234296
	          0   0        -0.0003000567
	          1   4         0.0002516181

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0276353584
	  4   3   8   5         0.0202728357
	  4   2   8   1        -0.0196251913
	  4   3   7   5        -0.0188339603
	  4   2   7   1         0.0182253972
	  3   1   5   3        -0.0127864041
	  2   1   3   1        -0.0121539845
	  3   1   5   0        -0.0105667014
	  2   1   1   0         0.0101155340
	  4   1   7   0        -0.0097108534

	Largest Lijab Amplitudes:
	  4   1   7   0        -0.0104664770
	  4   1   8   3         0.0087545663
	  4   1   8   0         0.0082447991
	  4   1   7   3        -0.0074188732
	  4   2   7   1        -0.0056853002
	  4   2   8   1         0.0051143689
	  2   1   1   0        -0.0040891928
	  4   1   7   2         0.0033804244
	  2   1   3   1         0.0026814258
	  4   1   8   2        -0.0017608342

	Largest LIjAb Amplitudes:
	  4   4   0   0        -0.0349491731
	  4   4   8   8        -0.0329983813
	  4   4   7   7        -0.0290382232
	  4   4   8   7         0.0277105229
	  4   4   7   8         0.0270533758
	  2   4   1   8        -0.0265415722
	  3   4   5   8         0.0261115383
	  2   4   1   7         0.0251832876
	  3   4   5   7        -0.0243634668
	  4   1   8   0         0.0238306183

	Iterations converged.

Norm of Zeta:    0.160219913469827
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:30 2008


			**************************
			*                        *
			*        CCDENSITY       *
			*                        *
			**************************


	Nuclear Rep. energy (chkpt)   =    8.685060099553599
	SCF energy          (chkpt)   =  -75.589015927554840
	Reference energy    (file100) =  -75.589015927554897
	CCSD energy         (CC_INFO) =   -0.108168520890889
	Total CCSD energy   (CC_INFO) =  -75.697184448445782

	Input parameters:
	-----------------
	Tolerance        = 1.0e-14
	Cache Level      = 2
	AO Basis         = No
	OPDM Only        = No
	Relax OPDM       = Yes
	Compute Xi       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1B1     0.0000647735   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.794870763358739
	IJKL energy                =    0.028486490137796
	IJKA energy                =   -0.012304905002418
	IJAB energy                =   -0.152566974785763
	IBJA energy                =   -0.742753942873110
	CIAB energy                =   -0.047228305273518
	ABCD energy                =    0.023393128597314
	Total two-electron energy  =   -0.902974509199699
	Total EOM CCSD correlation energy        =   -0.108103745840960
	CCSD correlation + EOM excitation energy =   -0.108103747344219
	Total EOM CCSD energy                    =  -75.697119673395861

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.618580931883855
	Kinetic energy (corr)  =   -0.044367206641501
	Kinetic energy (total) =   75.574213725242359
	-V/T (ref)             =    1.999609024607912
	-V/T (corr)            =   -1.438028649514039
	-V/T (total)           =    2.001627151870220

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.269649325441544
	IJKL energy                =   -6.651565688616602
	IJKA energy                =   -0.027720447219874
	IJAB energy                =   -0.152566974785763
	IBJA energy                =    6.477935216015934
	CIAB energy                =   -0.047228305273518
	ABCD energy                =    0.023393128597314
	Total two-electron energy  =   -0.377753071282509
	Total EOM CCSD correlation energy        =   -0.108103745840965
	CCSD correlation + EOM excitation energy =   -0.108103747344219
	Total EOM CCSD energy                    =  -75.697119673395861

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.269649325441544
	IJKL energy                =   -6.651565688616603
	IJKA energy                =   -0.027720447219874
	IJAB energy                =   -0.347092793462728
	IBJA energy                =    6.672461034692902
	CIAB energy                =   -0.047228305273518
	ABCD energy                =    0.023393128597314
	Total two-electron energy  =   -0.377753071282507
	Total EOM CCSD correlation energy        =   -0.108103745840963
	CCSD correlation + EOM excitation energy =   -0.108103747344219
	Total EOM CCSD energy                    =  -75.697119673395861
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


  TASKS to be performed :
    $One-particle density in MO basis in SQUARE form will be read from file73.
    $Only electric dipole moment will be computed.
    $Reference point for the electric multipole moments calculation is 
      the center of mass.
    $Reference point for the electric angular momentum calculation is 
      at (0.000000 0.000000 0.000000)
    $Electrostatic properties at the nuclei will be evaluated.

  Title : 'DZ EOM CCSD H2O+ optimization'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      1
    # of unique shells         =     10
    # of primitives            =     18
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     2      1          0        1.13217032
     2      2          0        0.86245526
     2      3          0        0.94975058
     2      4          0        0.84928480
     2      5          1        1.46486538
     2      6          1        1.10396869
     2      7          1        0.78565462
     2      8          1        0.53378816
     2      9          1        0.36660172
     2     10          1        0.21521361
     3     11          0        0.36146206
     3     12          0        0.00666138
     1     13          0        0.36146206
     1     14          0        0.00666138


 -Atomic bond populations :

           1           2           3

    1   0.1480830   0.2183846  -0.0017190
    2   0.2183846   6.6296290   0.2183846
    3  -0.0017190   0.2183846   0.1480830


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.368123        +0.631877
       2            8.263753        -0.263753
       3            0.368123        +0.631877


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

  CAUTION : The system has non-vanishing charge, therefore dipole
    and higher moments depend on the reference point. 

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   7.72149341e-46 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.00000 D  =   1.35370995e-36 C*m  =   0.00000016 a.u.
    |mu|   =   0.00000 D  =   1.35370995e-36 C*m  =   0.00000016 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      1            0.0000000000         -1.8998141419          0.0000001491
    2      8            0.0000000000          0.0000000000         -0.0000000188
    3      1            0.0000000000          1.8998141419          0.0000001491


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1       -0.46211591     0.00000000   -0.08250472    0.00000000
       2      -21.81758960     0.00000000   -0.00000000   -0.00000001
       3       -0.46211591     0.00000000    0.08250472    0.00000000


 -Electric field gradient (regular form) (a.u.):

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.96678045           -1.57822173           -1.03443429
       2          -1233.04286807        -1237.00564877        -1238.19751607
       3             -0.96678045           -1.57822173           -1.03443429

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000027
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00000027


 -Electric field gradient (traceless tensor form) (a.u.):

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.22636504           -0.38507624            0.15871120
       2              3.03914290           -0.92363780           -2.11550510
       3              0.22636504           -0.38507624            0.15871120

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000027
       2              0.00000000            0.00000000            0.00000000
       3              0.00000000            0.00000000            0.00000027


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28484250
       2            295.09284317
       3              0.28484250


 --------------------------------------------------------------
                *** Miscellaneous properties ***
 --------------------------------------------------------------

 -Relativistic MVD one-electron corrections to the energy (a.u.):

    Mass-velocity (p^4) term     :   -0.249839299344405
    One-electron Darwin term     :   0.197516804234661
    Total one-electron MVD terms :   -0.052322495109744

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008


	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  ROHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 14
	Number of MOs    = 14

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   8	   8	    0	    3	    0	    5	    0
	 A2 	   0	   0	    0	    0	    0	    0	    0
	 B1 	   2	   2	    0	    0	    1	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6850600996
	Total SCF Energy            =       -75.5890159276

	Pre-sorting two-electron ints...


	Frozen core energy =    0.000000000000000
	Transforming two-electron ints...

	Sorting half-transformed integrals...
	Finished half-transform...
	Working on second half...

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
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tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


  -OPTIONS:
    Print level                 = 1
    Integral tolerance          = 1e-15
    Max. memory to use          = 2500000 double words
    Number of threads           = 1
    LIBINT's real type length   = 64 bit

  -CALCULATION CONSTANTS:
    Label                       = DZ EOM CCSD H2O+ optimization
    Number of atoms             = 3
    Number of atomic orbitals   = 14
    Number of symmetry orbitals = 14
    Maximum AM in the basis     = 1

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -EOM_CCSD forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000    -0.000000006555     0.000000001359
       2        0.000000000000     0.000000000000    -0.000000002718
       3        0.000000000000     0.000000006555     0.000000001359

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:31 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  1.0     1.00782503   0.0000000000  -1.8998141419   0.0000001491
  8.0    15.99491462   0.0000000000   0.0000000000  -0.0000000188
  1.0     1.00782503   0.0000000000   1.8998141419   0.0000001491
                       0.0000000000  -0.0000000066   0.0000000014
                       0.0000000000   0.0000000000  -0.0000000027
                       0.0000000000   0.0000000066   0.0000000014

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00533842)
    (2 2 3) (1.00533842)
Bends
    (3 1 2 3) (179.99998990)
 
 ** Taking normal optimization step. **

Current EOM_CCSD energy before step       -75.6971196749

Taking geometry step number 11

BuB^t Determinant: 2.461649e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 6 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00533842   -0.00000005   -0.00000001    1.00533841
 2    1.00533842   -0.00000005   -0.00000001    1.00533841
 3    3.14159248    0.00000001    0.00000015    3.14159263
   MAX force:    0.0000000540   RMS force:    0.0000000446

MAX force is < 1.0e-05.  Optimization is complete.
Final EOM_CCSD energy is  -75.6971196749
The Optimized geometry in a.u.
  (  H   0.0000000000  -1.8998141419   0.0000001491 )
  (  O   0.0000000000   0.0000000000  -0.0000000188 )
  (  H   0.0000000000   1.8998141419   0.0000001491 )

******** OPTKING execution completed ********


                          --------------------------
                          PSI3 Computation Completed
                          --------------------------

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:31 2008

Total PSI3 wall time         29 seconds =       0.48 minutes
******************************************************************************