File: output.ref

package info (click to toggle)
psicode 3.4.0-6
links: PTS, VCS
area: main
in suites: bookworm, bullseye, buster, stretch
size: 46,416 kB
ctags: 18,563
sloc: cpp: 291,425; ansic: 12,788; fortran: 10,489; perl: 3,206; sh: 2,702; makefile: 2,205; ruby: 2,178; yacc: 110; lex: 53
file content (2918 lines) | stat: -rw-r--r-- 131,368 bytes
parent folder | download | duplicates (4)
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:33 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 gradient computation.

The following programs will be executed:

 input
 cints
 cscf
 transqt2
 ccsort
 ccenergy
 cchbar
 cceom
 cclambda
 ccdensity --calc_xi
 cclambda --zeta
 ccdensity --use_zeta
 oeprop
 transqt --backtr
 cints --deriv1
 psiclean

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:33 2008

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

  LABEL       =	DZ EOM_CCSD H2O+ gradient
  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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:34 2008

user time   =       0.03 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 18:29:34 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+ gradient
    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 18:29:34 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 18:29:34 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+ gradient
  wfn          = EOM_CCSD
  reference    = ROHF
  multiplicity = 2
  charge       = 1
  direct       = false
  dertype      = FIRST
  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
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:34 2008

user time   =       0.00 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 18:29:34 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) =      8.64716688815186
	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.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:34 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 18:29:34 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) =      8.64716688815186
	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
Wed Mar 12 18:29:34 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 18:29:34 2008

			**************************
			*                        *
			*        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         =     50
	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 18:29:34 2008

user time   =       0.22 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 18:29:34 2008


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

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:35 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:35 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  0, A2  0, B1  1, 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 =    A1 
	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: B1 
Symmetry of right eigenvector: A1 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.4062821289
SigmaSS, D(norm sigma)=   0.5292860498
SigmaSS, D(norm sigma)=  -1.2954088827
SigmaSS, D(norm sigma)=   0.5309309501
SigmaSS, D(norm sigma)=  -0.0534536849
SigmaSS, D(norm sigma)=  -0.3048869678
SigmaSS, D(norm sigma)=   0.5334889724
SigmaSS, D(norm sigma)=  -0.7150503370
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.5143430260
SigmaSS, D(norm sigma)=  -0.5587174953
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.3739794817
SigmaSS, D(norm sigma)=  -0.3739794817
SigmaSS, D(norm sigma)=   0.3739794817
SigmaSS, D(norm sigma)=   0.7881682823
SigmaSS, D(norm sigma)=  -1.1621477640
SigmaSS, D(norm sigma)=   0.3739794817
SigmaSS, D(norm sigma)=   0.7881682823
SigmaSS, D(norm sigma)=  -0.0582746009
SigmaSS, D(norm sigma)=  -1.1038731631
SigmaSS, D(norm sigma)=   0.3739794817
SigmaSS, D(norm sigma)=   0.7881682823
SigmaSS, D(norm sigma)=  -0.0582746009
SigmaSS, D(norm sigma)=   1.0052693019
SigmaSS, D(norm sigma)=  -2.1091424650
SigmaSS, D(norm sigma)=   0.3739794817
SigmaSS, D(norm sigma)=   0.7881682823
SigmaSS, D(norm sigma)=  -0.0582746009
SigmaSS, D(norm sigma)=   1.0052693019
SigmaSS, D(norm sigma)=   3.4294042268
SigmaSS, D(norm sigma)=  -5.6008332384
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   3.6309504056
SigmaSS, D(norm sigma)=  -3.6309504056
SigmaSS, D(norm sigma)=   3.6309504056
SigmaSS, D(norm sigma)=   7.3005058171
SigmaSS, D(norm sigma)= -10.9314562227
SigmaSS, D(norm sigma)=   3.6309504056
SigmaSS, D(norm sigma)=   7.3005058171
SigmaSS, D(norm sigma)=   3.7373140264
SigmaSS, D(norm sigma)= -14.6687702492
SigmaSS, D(norm sigma)=   3.6309504056
SigmaSS, D(norm sigma)=   7.3005058171
SigmaSS, D(norm sigma)=   3.7373140264
SigmaSS, D(norm sigma)=   1.8626251989
SigmaSS, D(norm sigma)= -16.5313954480
SigmaSS, D(norm sigma)=   3.6309504056
SigmaSS, D(norm sigma)=   7.3005058171
SigmaSS, D(norm sigma)=   3.7373140264
SigmaSS, D(norm sigma)=   1.8626251989
SigmaSS, D(norm sigma)=  -2.8074045159
SigmaSS, D(norm sigma)= -13.7240505419
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.8544312106
SigmaSS, D(norm sigma)=  -1.8544312106
SigmaSS, D(norm sigma)=   1.8544312106
SigmaSS, D(norm sigma)=   1.8737158637
SigmaSS, D(norm sigma)=  -3.7281470743
SigmaSS, D(norm sigma)=   1.8544312106
SigmaSS, D(norm sigma)=   1.8737158637
SigmaSS, D(norm sigma)=  -1.9153335815
SigmaSS, D(norm sigma)=  -1.8128134928
SigmaSS, D(norm sigma)=   1.8544312106
SigmaSS, D(norm sigma)=   1.8737158637
SigmaSS, D(norm sigma)=  -1.9153335815
SigmaSS, D(norm sigma)=   0.7890145495
Done.


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

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

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

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

    0  (  0)  0.000534200715117  0.000236058708323 -0.000358976861902  0.000449219843521  0.000221221599171
    1  (  1)  0.076989556334775  0.022614011541403 -0.029254139449101  0.010700302414622 -0.000018708755452
    2  (  2) -0.528366014151105 -0.084221315551716  0.079230719428743 -0.029020363748622 -0.000114135853445

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

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

                         0                  1     
                      (  5)              (  6)    

    0  (  3)  0.018886765761576  0.000000000000000

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

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

    0  (  4)  0.217458035005032 -0.004327937357724 -0.063485231748780

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

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

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

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

    0  (  0) -0.000344612079529 -0.000285862915213  0.000434609048514 -0.000513241942557 -0.000234862034078
    1  (  1) -0.055208999061803 -0.022226889098265  0.025478627315295 -0.005629826052552  0.000058055875076
    2  (  2)  0.761014109824757  0.090226658221754 -0.088345704970321  0.034259601781371  0.000146399316068

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

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

                         0                  1     
                      (  5)              (  6)    

    0  (  3)  0.000000000000000  0.000000000000000

	File 142 DPD File2: Cme 0
	Matrix for Irrep 3
	----------------------------------------

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

    0  (  4) -0.209948958703205 -0.000595590536896  0.054297496773008
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.5244675723
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.1105154839
WabejDS, D(norm sigma)=  -0.0135058860
WnmjeDS, D(norm sigma)=   0.0015972232
WbmfeDS, D(norm sigma)=   0.0000103698
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)=   0.6230847632
The G Matrix

                0        

    0   0.524467572278078
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.3364050947163
Norm of residual vector 0  after precondition    0.3364050947163
                     1   0.5244675723   5.24e-01    3.36e-01      N
Norm of residual vector af preconditioning    0.1360161241875
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000311645
FSD    , D(norm sigma)=   0.0166354039
WamefSD, D(norm sigma)=   0.0378955353
WmnieSD, D(norm sigma)=   0.3659591008
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)=   0.5969616790
 Fmj_DD, D(norm sigma)=   1.9566440341
WmnijDD, D(norm sigma)=   0.6448037852
WabefDD, D(norm sigma)=   0.3787022456
WmbejDD, D(norm sigma)=  -1.4456888677
WmnefDD XAF, D(norm sigma)=   0.0151332752
WmnefDD XLI, D(norm sigma)=   0.0025362695
resetting norm
resetting norm
Total sigma1 norm af clean, D(norm sigma)=   2.5696136255
The G Matrix

                0                  1        

    0   0.524467572278078 -0.334433902592139
    1  -0.293341602499341  2.200726370387572
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0810527960666
Norm of residual vector 0  after precondition    0.0810527960666
                     1   0.4678544014  -5.66e-02    8.11e-02      N
Norm of residual vector af preconditioning    0.0537192266361
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.8286035617
FSD    , D(norm sigma)=   0.0013125864
WamefSD, D(norm sigma)=  -0.0064892251
WmnieSD, D(norm sigma)=   0.0820780482
WmaijDS, D(norm sigma)=   0.0585065113
WabejDS, D(norm sigma)=  -0.0076032487
WnmjeDS, D(norm sigma)=   0.0001847783
WbmfeDS, D(norm sigma)=   0.0001046257
Fbe_FDD , D(norm sigma)=   0.1990463214
 Fmj_DD, D(norm sigma)=   0.8181796370
WmnijDD, D(norm sigma)=   0.3216259300
WabefDD, D(norm sigma)=   0.2260451928
WmbejDD, D(norm sigma)=  -0.8978394362
WmnefDD XAF, D(norm sigma)=   0.0022568337
WmnefDD XLI, D(norm sigma)=   0.0001817495
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   1.6261938660
The G Matrix

                0                  1                  2        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689
    1  -0.293341602499341  2.200726370387572  0.482082394118264
    2  -0.020713635561000  0.512696555116435  1.132961160758254
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0699795995624
Norm of residual vector 0  after precondition    0.0699795995624
                     1   0.4601005041  -7.75e-03    7.00e-02      N
Norm of residual vector af preconditioning    0.0335099476676
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   1.0623087366
FSD    , D(norm sigma)=   0.0025699505
WamefSD, D(norm sigma)=  -0.0108866575
WmnieSD, D(norm sigma)=   0.1174605115
WmaijDS, D(norm sigma)=   0.0361707676
WabejDS, D(norm sigma)=   0.0006523854
WnmjeDS, D(norm sigma)=   0.0003062492
WbmfeDS, D(norm sigma)=  -0.0001719713
Fbe_FDD , D(norm sigma)=   0.2471213685
 Fmj_DD, D(norm sigma)=   1.1868834617
WmnijDD, D(norm sigma)=   0.4123138431
WabefDD, D(norm sigma)=   0.2641113391
WmbejDD, D(norm sigma)=  -1.0582020960
WmnefDD XAF, D(norm sigma)=   0.0034584946
WmnefDD XLI, D(norm sigma)=   0.0013082170
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   2.2654046000
The G Matrix

                0                  1                  2                  3        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0632773175324
Norm of residual vector 0  after precondition    0.0632773175324
                     1   0.4543023180  -5.80e-03    6.33e-02      N
Norm of residual vector af preconditioning    0.0222566639103
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   1.1472482922
FSD    , D(norm sigma)=   0.0035469242
WamefSD, D(norm sigma)=  -0.0104014966
WmnieSD, D(norm sigma)=   0.1463777609
WmaijDS, D(norm sigma)=   0.0235185074
WabejDS, D(norm sigma)=  -0.0035192509
WnmjeDS, D(norm sigma)=   0.0001451114
WbmfeDS, D(norm sigma)=  -0.0001165157
Fbe_FDD , D(norm sigma)=   0.5471167576
 Fmj_DD, D(norm sigma)=   1.6820886096
WmnijDD, D(norm sigma)=   0.4645497132
WabefDD, D(norm sigma)=   0.2770151433
WmbejDD, D(norm sigma)=  -1.0666139952
WmnefDD XAF, D(norm sigma)=   0.0042563341
WmnefDD XLI, D(norm sigma)=   0.0005078503
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   3.2157197460
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0345656980187
Norm of residual vector 0  after precondition    0.0345656980187
                     1   0.4521270049  -2.18e-03    3.46e-02      N
Norm of residual vector af preconditioning    0.0150779256657
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   1.0525875969
FSD    , D(norm sigma)=   0.0005582017
WamefSD, D(norm sigma)=  -0.0101047304
WmnieSD, D(norm sigma)=   0.0959463463
WmaijDS, D(norm sigma)=   0.0399324681
WabejDS, D(norm sigma)=  -0.0011960190
WnmjeDS, D(norm sigma)=  -0.0000972981
WbmfeDS, D(norm sigma)=   0.0001798002
Fbe_FDD , D(norm sigma)=   0.6010648803
 Fmj_DD, D(norm sigma)=   1.3350854650
WmnijDD, D(norm sigma)=   0.3607209386
WabefDD, D(norm sigma)=   0.2503081824
WmbejDD, D(norm sigma)=  -0.9324519320
WmnefDD XAF, D(norm sigma)=   0.0029589900
WmnefDD XLI, D(norm sigma)=   0.0003825960
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=   2.7958754861
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626

                5        

    0  -0.027740228942214
    1   0.231909575118510
    2   0.184833012822456
    3   0.018032918207871
    4   0.751822115799205
    5   1.582599499521647
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0231911291707
Norm of residual vector 0  after precondition    0.0231911291707
                     1   0.4513061600  -8.21e-04    2.32e-02      N
Norm of residual vector af preconditioning    0.0111377525632
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   1.1397186841
FSD    , D(norm sigma)=   0.0020618999
WamefSD, D(norm sigma)=  -0.0227809551
WmnieSD, D(norm sigma)=   0.0966751881
WmaijDS, D(norm sigma)=   0.0397336217
WabejDS, D(norm sigma)=   0.0006193850
WnmjeDS, D(norm sigma)=   0.0004331245
WbmfeDS, D(norm sigma)=  -0.0002349405
Fbe_FDD , D(norm sigma)=   0.4547652675
 Fmj_DD, D(norm sigma)=   1.5324497647
WmnijDD, D(norm sigma)=   0.3997962099
WabefDD, D(norm sigma)=   0.2311536803
WmbejDD, D(norm sigma)=  -0.8876052617
WmnefDD XAF, D(norm sigma)=   0.0025665008
WmnefDD XLI, D(norm sigma)=   0.0009823976
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=   2.9903345668
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626
    6   0.007976642453021 -0.080167840968264  0.016880132222387  0.137333816332653  0.093344324893387

                5                  6        

    0  -0.027740228942214  0.007106516938223
    1   0.231909575118510 -0.083366380333011
    2   0.184833012822456  0.018263324549211
    3   0.018032918207871  0.134518970994459
    4   0.751822115799205  0.093361399346770
    5   1.582599499521647  0.789182701695547
    6   0.792559849666586  1.793863127282766
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0202496699306
Norm of residual vector 0  after precondition    0.0202496699306
                     1   0.4507472504  -5.59e-04    2.02e-02      N
Norm of residual vector af preconditioning    0.0075465733785
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   1.3282245178
FSD    , D(norm sigma)=   0.0010997005
WamefSD, D(norm sigma)=  -0.0083739062
WmnieSD, D(norm sigma)=   0.0667015876
WmaijDS, D(norm sigma)=   0.0343401679
WabejDS, D(norm sigma)=  -0.0006972000
WnmjeDS, D(norm sigma)=   0.0001676906
WbmfeDS, D(norm sigma)=  -0.0001214322
Fbe_FDD , D(norm sigma)=   0.4112239329
 Fmj_DD, D(norm sigma)=   1.7867804153
WmnijDD, D(norm sigma)=   0.4533638952
WabefDD, D(norm sigma)=   0.2487317386
WmbejDD, D(norm sigma)=  -0.9065153301
WmnefDD XAF, D(norm sigma)=   0.0021777681
WmnefDD XLI, D(norm sigma)=   0.0008435869
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=   3.4179471329
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626
    6   0.007976642453021 -0.080167840968264  0.016880132222387  0.137333816332653  0.093344324893387
    7   0.013657456728126 -0.096455665600388 -0.030946830838246  0.053841716743982 -0.189425919189908

                5                  6                  7        

    0  -0.027740228942214  0.007106516938223  0.012144506526660
    1   0.231909575118510 -0.083366380333011 -0.092979947654123
    2   0.184833012822456  0.018263324549211 -0.026859746560000
    3   0.018032918207871  0.134518970994459  0.051183985365080
    4   0.751822115799205  0.093361399346770 -0.190027496493590
    5   1.582599499521647  0.789182701695547 -0.029914478163244
    6   0.792559849666586  1.793863127282766  0.697136876427582
    7  -0.027777264075539  0.691140913938142  2.025726114317211
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0109607403829
Norm of residual vector 0  after precondition    0.0109607403829
                     1   0.4505471175  -2.00e-04    1.10e-02      N
Norm of residual vector af preconditioning    0.0041262431861
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   1.1129347803
FSD    , D(norm sigma)=   0.0010181164
WamefSD, D(norm sigma)=  -0.0174722593
WmnieSD, D(norm sigma)=   0.0803454606
WmaijDS, D(norm sigma)=   0.0209416655
WabejDS, D(norm sigma)=  -0.0017050289
WnmjeDS, D(norm sigma)=  -0.0000043193
WbmfeDS, D(norm sigma)=  -0.0000129901
Fbe_FDD , D(norm sigma)=   0.4504700221
 Fmj_DD, D(norm sigma)=   1.8311404032
WmnijDD, D(norm sigma)=   0.5300810162
WabefDD, D(norm sigma)=   0.2914132593
WmbejDD, D(norm sigma)=  -1.0493139443
WmnefDD XAF, D(norm sigma)=   0.0035781309
WmnefDD XLI, D(norm sigma)=   0.0009089304
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=   3.2543232431
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626
    6   0.007976642453021 -0.080167840968264  0.016880132222387  0.137333816332653  0.093344324893387
    7   0.013657456728126 -0.096455665600388 -0.030946830838246  0.053841716743982 -0.189425919189908
    8  -0.003445354239559  0.017423208344372 -0.018908654848693 -0.057623317189333  0.047083173751872

                5                  6                  7                  8        

    0  -0.027740228942214  0.007106516938223  0.012144506526660  0.000891745179659
    1   0.231909575118510 -0.083366380333011 -0.092979947654123  0.014112630774564
    2   0.184833012822456  0.018263324549211 -0.026859746560000 -0.013734428490628
    3   0.018032918207871  0.134518970994459  0.051183985365080 -0.056787697035832
    4   0.751822115799205  0.093361399346770 -0.190027496493590  0.048344472591939
    5   1.582599499521647  0.789182701695547 -0.029914478163244 -0.048893669819790
    6   0.792559849666586  1.793863127282766  0.697136876427582  0.001247810456405
    7  -0.027777264075539  0.691140913938142  2.025726114317211  0.801848458056661
    8  -0.047435280785046  0.000589392165614  0.792846518382772  2.091472980154847
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0051883784320
Norm of residual vector 0  after precondition    0.0051883784320
                     1   0.4505040349  -4.31e-05    5.19e-03      N
Norm of residual vector af preconditioning    0.0030166508385
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.8834905957
FSD    , D(norm sigma)=   0.0008759712
WamefSD, D(norm sigma)=  -0.0146379499
WmnieSD, D(norm sigma)=   0.0787935565
WmaijDS, D(norm sigma)=   0.0479734275
WabejDS, D(norm sigma)=  -0.0013767627
WnmjeDS, D(norm sigma)=   0.0002749892
WbmfeDS, D(norm sigma)=  -0.0004565585
Fbe_FDD , D(norm sigma)=   0.4723562981
 Fmj_DD, D(norm sigma)=   1.4818864834
WmnijDD, D(norm sigma)=   0.3889527043
WabefDD, D(norm sigma)=   0.2429041815
WmbejDD, D(norm sigma)=  -0.9793074173
WmnefDD XAF, D(norm sigma)=   0.0024502934
WmnefDD XLI, D(norm sigma)=   0.0011066987
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=   2.6052865109
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626
    6   0.007976642453021 -0.080167840968264  0.016880132222387  0.137333816332653  0.093344324893387
    7   0.013657456728126 -0.096455665600388 -0.030946830838246  0.053841716743982 -0.189425919189908
    8  -0.003445354239559  0.017423208344372 -0.018908654848693 -0.057623317189333  0.047083173751872
    9  -0.006091366795046  0.014308894912185 -0.030057693064563 -0.077703599260601  0.102857387881628

                5                  6                  7                  8                  9        

    0  -0.027740228942214  0.007106516938223  0.012144506526660  0.000891745179659 -0.003234727043710
    1   0.231909575118510 -0.083366380333011 -0.092979947654123  0.014112630774564  0.016855154300540
    2   0.184833012822456  0.018263324549211 -0.026859746560000 -0.013734428490628 -0.034929869830932
    3   0.018032918207871  0.134518970994459  0.051183985365080 -0.056787697035832 -0.078685699897407
    4   0.751822115799205  0.093361399346770 -0.190027496493590  0.048344472591939  0.102861441818847
    5   1.582599499521647  0.789182701695547 -0.029914478163244 -0.048893669819790 -0.065681443292484
    6   0.792559849666586  1.793863127282766  0.697136876427582  0.001247810456405 -0.369507562819875
    7  -0.027777264075539  0.691140913938142  2.025726114317211  0.801848458056661 -0.526095044199279
    8  -0.047435280785046  0.000589392165614  0.792846518382772  2.091472980154847  0.442093432313568
    9  -0.068664358318441 -0.363071941431804 -0.523782216668646  0.447228969644747  1.671034035185972
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0042832140012
Norm of residual vector 0  after precondition    0.0042832140012
                     1   0.4504775065  -2.65e-05    4.28e-03      N
Norm of residual vector af preconditioning    0.0014240400639
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   1.5036327219
FSD    , D(norm sigma)=   0.0002698207
WamefSD, D(norm sigma)=  -0.0028365829
WmnieSD, D(norm sigma)=   0.1118010523
WmaijDS, D(norm sigma)=   0.0147598100
WabejDS, D(norm sigma)=   0.0011895703
WnmjeDS, D(norm sigma)=   0.0001050416
WbmfeDS, D(norm sigma)=  -0.0000842399
Fbe_FDD , D(norm sigma)=   0.6434690359
 Fmj_DD, D(norm sigma)=   2.2172145807
WmnijDD, D(norm sigma)=   0.5085661185
WabefDD, D(norm sigma)=   0.2730098368
WmbejDD, D(norm sigma)=  -1.1458355172
WmnefDD XAF, D(norm sigma)=   0.0047265607
WmnefDD XLI, D(norm sigma)=   0.0014173304
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=   4.1314051397
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626
    6   0.007976642453021 -0.080167840968264  0.016880132222387  0.137333816332653  0.093344324893387
    7   0.013657456728126 -0.096455665600388 -0.030946830838246  0.053841716743982 -0.189425919189908
    8  -0.003445354239559  0.017423208344372 -0.018908654848693 -0.057623317189333  0.047083173751872
    9  -0.006091366795046  0.014308894912185 -0.030057693064563 -0.077703599260601  0.102857387881628
   10   0.003561710708107 -0.039342607541140 -0.018634714918401 -0.015020287582021  0.110445612534550

                5                  6                  7                  8                  9        

    0  -0.027740228942214  0.007106516938223  0.012144506526660  0.000891745179659 -0.003234727043710
    1   0.231909575118510 -0.083366380333011 -0.092979947654123  0.014112630774564  0.016855154300540
    2   0.184833012822456  0.018263324549211 -0.026859746560000 -0.013734428490628 -0.034929869830932
    3   0.018032918207871  0.134518970994459  0.051183985365080 -0.056787697035832 -0.078685699897407
    4   0.751822115799205  0.093361399346770 -0.190027496493590  0.048344472591939  0.102861441818847
    5   1.582599499521647  0.789182701695547 -0.029914478163244 -0.048893669819790 -0.065681443292484
    6   0.792559849666586  1.793863127282766  0.697136876427582  0.001247810456405 -0.369507562819875
    7  -0.027777264075539  0.691140913938142  2.025726114317211  0.801848458056661 -0.526095044199279
    8  -0.047435280785046  0.000589392165614  0.792846518382772  2.091472980154847  0.442093432313568
    9  -0.068664358318441 -0.363071941431804 -0.523782216668646  0.447228969644747  1.671034035185972
   10   0.084247461935812  0.069891262193217  0.229697867434180  0.181352118236737 -0.779777517626881

               10        

    0   0.004295106246631
    1  -0.035273969136279
    2  -0.013765480396294
    3  -0.024776088231244
    4   0.114667208131208
    5   0.073548794996195
    6   0.075761456321537
    7   0.219516682212801
    8   0.179829435345133
    9  -0.791750709492688
   10   2.561203309611503
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0020826129460
Norm of residual vector 0  after precondition    0.0020826129460
                     1   0.4504674426  -1.01e-05    2.08e-03      N
Norm of residual vector af preconditioning    0.0007157405318
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   1.6214852161
FSD    , D(norm sigma)=   0.0013945351
WamefSD, D(norm sigma)=  -0.0159746704
WmnieSD, D(norm sigma)=   0.1069229496
WmaijDS, D(norm sigma)=   0.0148975359
WabejDS, D(norm sigma)=   0.0000061655
WnmjeDS, D(norm sigma)=  -0.0001748164
WbmfeDS, D(norm sigma)=  -0.0000500738
Fbe_FDD , D(norm sigma)=   0.5225124760
 Fmj_DD, D(norm sigma)=   2.2472383727
WmnijDD, D(norm sigma)=   0.5110432627
WabefDD, D(norm sigma)=   0.2749512391
WmbejDD, D(norm sigma)=  -1.1102232378
WmnefDD XAF, D(norm sigma)=   0.0037257888
WmnefDD XLI, D(norm sigma)=   0.0016305169
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=   4.1793852600
The G Matrix

                0                  1                  2                  3                  4        

    0   0.524467572278078 -0.334433902592139 -0.027923788225689  0.012239722220207 -0.007915042937446
    1  -0.293341602499341  2.200726370387572  0.482082394118264 -0.013153735694595  0.020475521730967
    2  -0.020713635561000  0.512696555116435  1.132961160758254  0.575808425004310 -0.149172052397465
    3   0.010485573724987  0.011779663916277  0.573902467282690  1.624156207379965 -0.771075410310906
    4  -0.007802373185797  0.024034765094912 -0.135774231131764 -0.764332600003091  2.145702638531167
    5  -0.020514984652173  0.228113096404318  0.182033682308459  0.009260738025286  0.757526039815626
    6   0.007976642453021 -0.080167840968264  0.016880132222387  0.137333816332653  0.093344324893387
    7   0.013657456728126 -0.096455665600388 -0.030946830838246  0.053841716743982 -0.189425919189908
    8  -0.003445354239559  0.017423208344372 -0.018908654848693 -0.057623317189333  0.047083173751872
    9  -0.006091366795046  0.014308894912185 -0.030057693064563 -0.077703599260601  0.102857387881628
   10   0.003561710708107 -0.039342607541140 -0.018634714918401 -0.015020287582021  0.110445612534550
   11  -0.002312249315190  0.027474799261580  0.024187069760235  0.048907812502034 -0.173754554284311

                5                  6                  7                  8                  9        

    0  -0.027740228942214  0.007106516938223  0.012144506526660  0.000891745179659 -0.003234727043710
    1   0.231909575118510 -0.083366380333011 -0.092979947654123  0.014112630774564  0.016855154300540
    2   0.184833012822456  0.018263324549211 -0.026859746560000 -0.013734428490628 -0.034929869830932
    3   0.018032918207871  0.134518970994459  0.051183985365080 -0.056787697035832 -0.078685699897407
    4   0.751822115799205  0.093361399346770 -0.190027496493590  0.048344472591939  0.102861441818847
    5   1.582599499521647  0.789182701695547 -0.029914478163244 -0.048893669819790 -0.065681443292484
    6   0.792559849666586  1.793863127282766  0.697136876427582  0.001247810456405 -0.369507562819875
    7  -0.027777264075539  0.691140913938142  2.025726114317211  0.801848458056661 -0.526095044199279
    8  -0.047435280785046  0.000589392165614  0.792846518382772  2.091472980154847  0.442093432313568
    9  -0.068664358318441 -0.363071941431804 -0.523782216668646  0.447228969644747  1.671034035185972
   10   0.084247461935812  0.069891262193217  0.229697867434180  0.181352118236737 -0.779777517626881
   11  -0.137861213437928 -0.106271353568240 -0.209779631399011 -0.443053382016632 -0.255284966594929

               10                 11        

    0   0.004295106246631 -0.004616714269720
    1  -0.035273969136279  0.028841797128039
    2  -0.013765480396294  0.016658696920466
    3  -0.024776088231244  0.054745643282561
    4   0.114667208131208 -0.171286861334384
    5   0.073548794996195 -0.124115746905659
    6   0.075761456321537 -0.110222568341939
    7   0.219516682212801 -0.206169334657798
    8   0.179829435345133 -0.446704571543508
    9  -0.791750709492688 -0.257647573917313
   10   2.561203309611503 -0.615417199999810
   11  -0.622645880936490  2.356203283937396
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0007764530258
Norm of residual vector 0  after precondition    0.0007764530258
                     1   0.4504643615  -3.08e-06    7.76e-04      N
Norm of residual vector af preconditioning    0.0002670855815
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9136868  -0.1727158  -0.3390728   0.0516377  -0.0674061  -0.0817051   0.0873708  -0.1215475   0.0532486  -0.0302864
    2  -0.2346913   0.0345387   0.1446821  -0.0074140   0.1211298   0.2733467  -0.4041598   0.7013936  -0.3162181   0.1790199
    3   0.2466863   0.0351721  -0.6238627   0.3419823  -0.4037070  -0.2735132   0.1146066   0.3495390  -0.2027859   0.1316438
    4  -0.1665718   0.1261194   0.5583984  -0.0840462  -0.2262077  -0.3930513   0.4160258   0.2087510  -0.1680930   0.0981226
    5  -0.0916061   0.2551262   0.2736919   0.1703511  -0.4563206  -0.2255404  -0.1273052  -0.0814331  -0.0093988   0.1098477
    6   0.0935554  -0.5641040  -0.0805122  -0.4030564   0.1745870  -0.2282895   0.2654231   0.0391296  -0.3076361   0.3278501
    7  -0.0561803   0.4733117  -0.0630626   0.2818611   0.4075932   0.1647263   0.2752388  -0.2395123  -0.3951634   0.3196771
    8   0.0296812  -0.4264339   0.1728844   0.2676219  -0.3332528   0.2052992  -0.2844030  -0.2804061  -0.3331493  -0.0915384
    9  -0.0142019   0.2686186  -0.1338351  -0.3296114   0.1585879  -0.4352704  -0.2859793   0.0106503  -0.2950252  -0.5610837
   10   0.0101072  -0.2780768   0.1581885   0.5747256   0.3255427  -0.1543250   0.2126897   0.1068850  -0.1978224  -0.4653097
   11   0.0031054  -0.1021337   0.0588243   0.2729570   0.2812810  -0.3053208  -0.1189109   0.2559484   0.5695861   0.1533424
   12   0.0010357  -0.0524077   0.0378432   0.1313887   0.2012182  -0.4588493  -0.5082821  -0.3260599  -0.1237757   0.3938397

          11          12

    1  -0.0182829   0.0056837
    2   0.0798105  -0.0370845
    3  -0.1264141  -0.0171684
    4  -0.4324825  -0.0432629
    5   0.7072832   0.1558064
    6   0.3379068   0.2022398
    7  -0.0131117   0.3303307
    8  -0.2913907   0.4414919
    9  -0.0294908   0.3079082
   10   0.2403422  -0.2507644
   11  -0.1006388   0.5441020
   12  -0.1483277  -0.4165078
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9137791  -0.1766243  -0.3391917   0.0246038  -0.0776031  -0.0945873  -0.1053834  -0.0993456   0.0326139   0.0205063
    2  -0.2346821   0.0380866   0.1437916   0.0071146   0.1557964   0.3644990   0.5677269   0.5888257  -0.1967702  -0.0925098
    3   0.2466701   0.0367074  -0.6574860   0.2859424  -0.4268230  -0.2574751   0.1193292   0.3730220  -0.1511786   0.1113383
    4  -0.1665366   0.1357362   0.5616174  -0.0259916  -0.2701893  -0.5035544  -0.1375589   0.3162495  -0.1584831   0.4198310
    5  -0.0915639   0.2721624   0.2476864   0.1964070  -0.4895649  -0.0792364   0.0807096  -0.0626749   0.0724992  -0.7375824
    6   0.0932881  -0.5873402  -0.0239323  -0.3948762   0.1215939  -0.3143070  -0.1837914   0.3553350  -0.0659685  -0.4215663
    7  -0.0560279   0.4939110  -0.1083529   0.2225526   0.4463972  -0.0030059  -0.4558632   0.3272450   0.0533952  -0.1074641
    8   0.0290603  -0.4064358   0.1518278   0.3389402  -0.2823447   0.3575750  -0.0608503   0.0945819   0.3953236   0.2218349
    9  -0.0138571   0.2539928  -0.1068671  -0.4109467   0.0266740  -0.2744327   0.4239872   0.0203657   0.6613532   0.0925753
   10   0.0091179  -0.2243615   0.0896146   0.5777894   0.3552118  -0.3653235   0.1185705   0.0909241   0.3846369  -0.1012886
   11   0.0024798  -0.0674692   0.0201582   0.2351055   0.2327884  -0.3108414   0.4333442  -0.3864550  -0.3977093   0.0321297

          11

    1  -0.0063339
    2   0.0386415
    3  -0.0052249
    4  -0.0133230
    5  -0.0905032
    6  -0.2203970
    7  -0.4200476
    8  -0.5116684
    9  -0.2176346
   10   0.4047790
   11  -0.5404081
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9136868  -0.9137791  -0.1727158  -0.3390728   0.0516377  -0.0674061  -0.0817051   0.0873708  -0.1215475   0.0532486
    2  -0.2346913  -0.2346821   0.0345387   0.1446821  -0.0074140   0.1211298   0.2733467  -0.4041598   0.7013936  -0.3162181
    3   0.2466863   0.2466701   0.0351721  -0.6238627   0.3419823  -0.4037070  -0.2735132   0.1146066   0.3495390  -0.2027859
    4  -0.1665718  -0.1665366   0.1261194   0.5583984  -0.0840462  -0.2262077  -0.3930513   0.4160258   0.2087510  -0.1680930
    5  -0.0916061  -0.0915639   0.2551262   0.2736919   0.1703511  -0.4563206  -0.2255404  -0.1273052  -0.0814331  -0.0093988
    6   0.0935554   0.0932881  -0.5641040  -0.0805122  -0.4030564   0.1745870  -0.2282895   0.2654231   0.0391296  -0.3076361
    7  -0.0561803  -0.0560279   0.4733117  -0.0630626   0.2818611   0.4075932   0.1647263   0.2752388  -0.2395123  -0.3951634
    8   0.0296812   0.0290603  -0.4264339   0.1728844   0.2676219  -0.3332528   0.2052992  -0.2844030  -0.2804061  -0.3331493
    9  -0.0142019  -0.0138571   0.2686186  -0.1338351  -0.3296114   0.1585879  -0.4352704  -0.2859793   0.0106503  -0.2950252
   10   0.0101072   0.0091179  -0.2780768   0.1581885   0.5747256   0.3255427  -0.1543250   0.2126897   0.1068850  -0.1978224
   11   0.0031054   0.0024798  -0.1021337   0.0588243   0.2729570   0.2812810  -0.3053208  -0.1189109   0.2559484   0.5695861
   12   0.0010357   0.0000000  -0.0524077   0.0378432   0.1313887   0.2012182  -0.4588493  -0.5082821  -0.3260599  -0.1237757

          11          12          13          14          15          16          17          18          19          20

    1  -0.0302864  -0.0182829   0.0056837  -0.1766243  -0.3391917   0.0246038  -0.0776031  -0.0945873  -0.1053834  -0.0993456
    2   0.1790199   0.0798105  -0.0370845   0.0380866   0.1437916   0.0071146   0.1557964   0.3644990   0.5677269   0.5888257
    3   0.1316438  -0.1264141  -0.0171684   0.0367074  -0.6574860   0.2859424  -0.4268230  -0.2574751   0.1193292   0.3730220
    4   0.0981226  -0.4324825  -0.0432629   0.1357362   0.5616174  -0.0259916  -0.2701893  -0.5035544  -0.1375589   0.3162495
    5   0.1098477   0.7072832   0.1558064   0.2721624   0.2476864   0.1964070  -0.4895649  -0.0792364   0.0807096  -0.0626749
    6   0.3278501   0.3379068   0.2022398  -0.5873402  -0.0239323  -0.3948762   0.1215939  -0.3143070  -0.1837914   0.3553350
    7   0.3196771  -0.0131117   0.3303307   0.4939110  -0.1083529   0.2225526   0.4463972  -0.0030059  -0.4558632   0.3272450
    8  -0.0915384  -0.2913907   0.4414919  -0.4064358   0.1518278   0.3389402  -0.2823447   0.3575750  -0.0608503   0.0945819
    9  -0.5610837  -0.0294908   0.3079082   0.2539928  -0.1068671  -0.4109467   0.0266740  -0.2744327   0.4239872   0.0203657
   10  -0.4653097   0.2403422  -0.2507644  -0.2243615   0.0896146   0.5777894   0.3552118  -0.3653235   0.1185705   0.0909241
   11   0.1533424  -0.1006388   0.5441020  -0.0674692   0.0201582   0.2351055   0.2327884  -0.3108414   0.4333442  -0.3864550
   12   0.3938397  -0.1483277  -0.4165078   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0326139   0.0205063  -0.0063339
    2  -0.1967702  -0.0925098   0.0386415
    3  -0.1511786   0.1113383  -0.0052249
    4  -0.1584831   0.4198310  -0.0133230
    5   0.0724992  -0.7375824  -0.0905032
    6  -0.0659685  -0.4215663  -0.2203970
    7   0.0533952  -0.1074641  -0.4200476
    8   0.3953236   0.2218349  -0.5116684
    9   0.6613532   0.0925753  -0.2176346
   10   0.3846369  -0.1012886   0.4047790
   11  -0.3977093   0.0321297  -0.5404081
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.450464361462474  0.000969443105143
    1   0.000000000000071  0.904690477529665
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0007764530260
Norm of residual vector 0  after precondition    0.0007764530260
                     1   0.4504643615  -5.00e-16    7.76e-04      N
Norm of residual vector af preconditioning    0.0002670855815
Iter=14   L=3   resetting norm
SigmaSS, D(norm sigma)=   0.9912895962
FSD    , D(norm sigma)=   0.0015943031
WamefSD, D(norm sigma)=  -0.0004384068
WmnieSD, D(norm sigma)=   0.0810523687
WmaijDS, D(norm sigma)=   0.0165884500
WabejDS, D(norm sigma)=  -0.0030063620
WnmjeDS, D(norm sigma)=  -0.0004664136
WbmfeDS, D(norm sigma)=   0.0002330556
Fbe_FDD , D(norm sigma)=   0.3709088637
 Fmj_DD, D(norm sigma)=   2.0653651764
WmnijDD, D(norm sigma)=   0.5516371357
WabefDD, D(norm sigma)=   0.3244017556
WmbejDD, D(norm sigma)=  -1.3259043151
WmnefDD XAF, D(norm sigma)=   0.0028770991
WmnefDD XLI, D(norm sigma)=   0.0013354560
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   3.0774677627
The G Matrix

                0                  1                  2        

    0   0.450464361462474  0.000969443105143 -0.000861032888304
    1   0.000000000000071  0.904690477529665 -0.418718323066900
    2   0.000543619400556 -0.412871610974875  1.710794327350996
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0006278023038
Norm of residual vector 0  after precondition    0.0006278023038
                     1   0.4504643413  -2.02e-08    6.28e-04      N
Norm of residual vector af preconditioning    0.0001851301480
Iter=15   L=4   resetting norm
SigmaSS, D(norm sigma)=   1.2768460670
FSD    , D(norm sigma)=  -0.0018094644
WamefSD, D(norm sigma)=  -0.0098751835
WmnieSD, D(norm sigma)=   0.0490381942
WmaijDS, D(norm sigma)=   0.0213865426
WabejDS, D(norm sigma)=  -0.0044733440
WnmjeDS, D(norm sigma)=   0.0001990794
WbmfeDS, D(norm sigma)=  -0.0001948973
Fbe_FDD , D(norm sigma)=   0.6212105977
 Fmj_DD, D(norm sigma)=   2.2941362406
WmnijDD, D(norm sigma)=   0.5079615827
WabefDD, D(norm sigma)=   0.3003802754
WmbejDD, D(norm sigma)=  -1.1830464481
WmnefDD XAF, D(norm sigma)=   0.0020724291
WmnefDD XLI, D(norm sigma)=   0.0013205173
resetting norm
resetting norm
Total sigma3 norm af clean, D(norm sigma)=   3.8751521886
The G Matrix

                0                  1                  2                  3        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0004078664426
Norm of residual vector 0  after precondition    0.0004078664426
                     1   0.4504628700  -1.47e-06    4.08e-04      N
Norm of residual vector af preconditioning    0.0001034659748
Iter=16   L=5   resetting norm
SigmaSS, D(norm sigma)=   1.5942932262
FSD    , D(norm sigma)=  -0.0007004925
WamefSD, D(norm sigma)=  -0.0214526607
WmnieSD, D(norm sigma)=   0.0428677371
WmaijDS, D(norm sigma)=   0.0172618447
WabejDS, D(norm sigma)=  -0.0008296626
WnmjeDS, D(norm sigma)=  -0.0000526186
WbmfeDS, D(norm sigma)=  -0.0001726268
Fbe_FDD , D(norm sigma)=   0.7753891497
 Fmj_DD, D(norm sigma)=   2.4135224218
WmnijDD, D(norm sigma)=   0.4915732804
WabefDD, D(norm sigma)=   0.2558116596
WmbejDD, D(norm sigma)=  -1.0813761996
WmnefDD XAF, D(norm sigma)=   0.0016687864
WmnefDD XLI, D(norm sigma)=   0.0007920800
resetting norm
resetting norm
Total sigma4 norm af clean, D(norm sigma)=   4.4885959250
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001580870831
Norm of residual vector 0  after precondition    0.0001580870831
                     1   0.4504625580  -3.12e-07    1.58e-04      N
Norm of residual vector af preconditioning    0.0000464414260
Iter=17   L=6   resetting norm
SigmaSS, D(norm sigma)=   1.3513199680
FSD    , D(norm sigma)=  -0.0000553282
WamefSD, D(norm sigma)=  -0.0157640192
WmnieSD, D(norm sigma)=   0.0613861695
WmaijDS, D(norm sigma)=   0.0215631644
WabejDS, D(norm sigma)=  -0.0041109246
WnmjeDS, D(norm sigma)=   0.0001415470
WbmfeDS, D(norm sigma)=  -0.0001743060
Fbe_FDD , D(norm sigma)=   0.6848796784
 Fmj_DD, D(norm sigma)=   2.2640590809
WmnijDD, D(norm sigma)=   0.5137663003
WabefDD, D(norm sigma)=   0.2798436536
WmbejDD, D(norm sigma)=  -1.1129161674
WmnefDD XAF, D(norm sigma)=   0.0023752478
WmnefDD XLI, D(norm sigma)=   0.0010063560
resetting norm
resetting norm
Total sigma5 norm af clean, D(norm sigma)=   4.0473204206
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590

                5        

    0  -0.003999948248821
    1   0.086384472356522
    2  -0.175238662461626
    3  -0.023219392336692
    4   0.898974132055621
    5   2.297460738137038
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000678849952
Norm of residual vector 0  after precondition    0.0000678849952
                     1   0.4504621629  -3.95e-07    6.79e-05      N
Norm of residual vector af preconditioning    0.0000177282891
Iter=18   L=7   resetting norm
SigmaSS, D(norm sigma)=   1.2323927373
FSD    , D(norm sigma)=   0.0005098735
WamefSD, D(norm sigma)=   0.0153557377
WmnieSD, D(norm sigma)=   0.0484605491
WmaijDS, D(norm sigma)=   0.0138048643
WabejDS, D(norm sigma)=  -0.0017148870
WnmjeDS, D(norm sigma)=   0.0001321128
WbmfeDS, D(norm sigma)=  -0.0000323825
Fbe_FDD , D(norm sigma)=   0.8346268445
 Fmj_DD, D(norm sigma)=   2.5060234750
WmnijDD, D(norm sigma)=   0.5688011158
WabefDD, D(norm sigma)=   0.3060545593
WmbejDD, D(norm sigma)=  -1.2359512704
WmnefDD XAF, D(norm sigma)=   0.0024516132
WmnefDD XLI, D(norm sigma)=   0.0004973699
resetting norm
resetting norm
Total sigma6 norm af clean, D(norm sigma)=   4.2914123124
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590
    6  -0.000010639200872  0.051660715058732 -0.125010424274781  0.190253031698155 -0.093366876619488

                5                  6        

    0  -0.003999948248821 -0.002027532288485
    1   0.086384472356522  0.039981328733270
    2  -0.175238662461626 -0.123560695618881
    3  -0.023219392336692  0.187877890669278
    4   0.898974132055621 -0.091486761238521
    5   2.297460738137038  0.777514237542380
    6   0.777269226664218  2.422776132071145
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000295514229
Norm of residual vector 0  after precondition    0.0000295514229
                     1   0.4504621523  -1.06e-08    2.96e-05      N
Norm of residual vector af preconditioning    0.0000066675999
Iter=19   L=8   resetting norm
SigmaSS, D(norm sigma)=   1.9091302050
FSD    , D(norm sigma)=   0.0009992570
WamefSD, D(norm sigma)=  -0.0094740976
WmnieSD, D(norm sigma)=   0.0664671203
WmaijDS, D(norm sigma)=   0.0173518996
WabejDS, D(norm sigma)=  -0.0017574328
WnmjeDS, D(norm sigma)=   0.0001789762
WbmfeDS, D(norm sigma)=  -0.0001641660
Fbe_FDD , D(norm sigma)=   1.0432569812
 Fmj_DD, D(norm sigma)=   3.0101574052
WmnijDD, D(norm sigma)=   0.5145907177
WabefDD, D(norm sigma)=   0.2361931296
WmbejDD, D(norm sigma)=  -0.9657752227
WmnefDD XAF, D(norm sigma)=   0.0013126140
WmnefDD XLI, D(norm sigma)=   0.0003038948
resetting norm
resetting norm
Total sigma7 norm af clean, D(norm sigma)=   5.8227712815
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590
    6  -0.000010639200872  0.051660715058732 -0.125010424274781  0.190253031698155 -0.093366876619488
    7   0.000023377554874 -0.115940455603500  0.254530131759389 -0.379785244489448  0.447857595352936

                5                  6                  7        

    0  -0.003999948248821 -0.002027532288485 -0.002088780223772
    1   0.086384472356522  0.039981328733270 -0.105692197580837
    2  -0.175238662461626 -0.123560695618881  0.256249685975342
    3  -0.023219392336692  0.187877890669278 -0.382947125891426
    4   0.898974132055621 -0.091486761238521  0.449326570964703
    5   2.297460738137038  0.777514237542380  0.092560052159737
    6   0.777269226664218  2.422776132071145 -0.940780279013990
    7   0.091678874204244 -0.944116298445409  2.754851281419675
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000104053568
Norm of residual vector 0  after precondition    0.0000104053568
                     1   0.4504621651   1.28e-08    1.04e-05      N
Norm of residual vector af preconditioning    0.0000025290898
Iter=20   L=9   resetting norm
SigmaSS, D(norm sigma)=   1.5953874008
FSD    , D(norm sigma)=   0.0017097025
WamefSD, D(norm sigma)=  -0.0025444606
WmnieSD, D(norm sigma)=   0.0764429229
WmaijDS, D(norm sigma)=   0.0183455180
WabejDS, D(norm sigma)=  -0.0011853114
WnmjeDS, D(norm sigma)=   0.0001845163
WbmfeDS, D(norm sigma)=  -0.0001375425
Fbe_FDD , D(norm sigma)=   0.7330817132
 Fmj_DD, D(norm sigma)=   3.2559670020
WmnijDD, D(norm sigma)=   0.5784797180
WabefDD, D(norm sigma)=   0.2433378341
WmbejDD, D(norm sigma)=  -0.9175966267
WmnefDD XAF, D(norm sigma)=   0.0018520141
WmnefDD XLI, D(norm sigma)=   0.0004114559
resetting norm
resetting norm
Total sigma8 norm af clean, D(norm sigma)=   5.5837358567
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590
    6  -0.000010639200872  0.051660715058732 -0.125010424274781  0.190253031698155 -0.093366876619488
    7   0.000023377554874 -0.115940455603500  0.254530131759389 -0.379785244489448  0.447857595352936
    8   0.000003300347160  0.032904598473324 -0.027686465278820 -0.028124884796283  0.120862556964930

                5                  6                  7                  8        

    0  -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635
    1   0.086384472356522  0.039981328733270 -0.105692197580837  0.041667147987491
    2  -0.175238662461626 -0.123560695618881  0.256249685975342 -0.029222901009529
    3  -0.023219392336692  0.187877890669278 -0.382947125891426 -0.026366215100613
    4   0.898974132055621 -0.091486761238521  0.449326570964703  0.119248724367350
    5   2.297460738137038  0.777514237542380  0.092560052159737  0.163614606325865
    6   0.777269226664218  2.422776132071145 -0.940780279013990 -0.084930883560707
    7   0.091678874204244 -0.944116298445409  2.754851281419675  1.184519003613492
    8   0.163103800281598 -0.084884096053981  1.187057122246893  2.617882669106153
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000044282730
Norm of residual vector 0  after precondition    0.0000044282730
                     1   0.4504621600  -5.06e-09    4.43e-06      N
Norm of residual vector af preconditioning    0.0000013191888
Iter=21   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.2968921265
FSD    , D(norm sigma)=   0.0017708021
WamefSD, D(norm sigma)=   0.0035476562
WmnieSD, D(norm sigma)=   0.0852711705
WmaijDS, D(norm sigma)=   0.0281673061
WabejDS, D(norm sigma)=  -0.0004436671
WnmjeDS, D(norm sigma)=   0.0003913835
WbmfeDS, D(norm sigma)=  -0.0002380129
Fbe_FDD , D(norm sigma)=   0.4702450371
 Fmj_DD, D(norm sigma)=   3.4627836709
WmnijDD, D(norm sigma)=   0.6166206573
WabefDD, D(norm sigma)=   0.2055365890
WmbejDD, D(norm sigma)=  -0.8399398681
WmnefDD XAF, D(norm sigma)=   0.0012327100
WmnefDD XLI, D(norm sigma)=   0.0005370333
resetting norm
resetting norm
Total sigma9 norm af clean, D(norm sigma)=   5.3323745944
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590
    6  -0.000010639200872  0.051660715058732 -0.125010424274781  0.190253031698155 -0.093366876619488
    7   0.000023377554874 -0.115940455603500  0.254530131759389 -0.379785244489448  0.447857595352936
    8   0.000003300347160  0.032904598473324 -0.027686465278820 -0.028124884796283  0.120862556964930
    9   0.000064659337411 -0.222529296497371  0.396919843170034 -0.265309832739939  0.052220170069842

                5                  6                  7                  8                  9        

    0  -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635 -0.000558378305838
    1   0.086384472356522  0.039981328733270 -0.105692197580837  0.041667147987491 -0.220624783542253
    2  -0.175238662461626 -0.123560695618881  0.256249685975342 -0.029222901009529  0.400893898860512
    3  -0.023219392336692  0.187877890669278 -0.382947125891426 -0.026366215100613 -0.269967733263213
    4   0.898974132055621 -0.091486761238521  0.449326570964703  0.119248724367350  0.052263533957322
    5   2.297460738137038  0.777514237542380  0.092560052159737  0.163614606325865 -0.001023942359406
    6   0.777269226664218  2.422776132071145 -0.940780279013990 -0.084930883560707  0.037305990758864
    7   0.091678874204244 -0.944116298445409  2.754851281419675  1.184519003613492  0.230351838383620
    8   0.163103800281598 -0.084884096053981  1.187057122246893  2.617882669106153  1.076942272135899
    9  -0.001636479731906  0.036905091314913  0.230862132923195  1.076520316157178  2.212227897152057
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000034445493
Norm of residual vector 0  after precondition    0.0000034445493
                     1   0.4504621562  -3.82e-09    3.44e-06      N
Norm of residual vector af preconditioning    0.0000008946592
Iter=22   L=11  resetting norm
SigmaSS, D(norm sigma)=   1.1610324592
FSD    , D(norm sigma)=   0.0013150586
WamefSD, D(norm sigma)=   0.0054705671
WmnieSD, D(norm sigma)=   0.0546294426
WmaijDS, D(norm sigma)=   0.0174909835
WabejDS, D(norm sigma)=  -0.0012556415
WnmjeDS, D(norm sigma)=   0.0001784479
WbmfeDS, D(norm sigma)=  -0.0001301674
Fbe_FDD , D(norm sigma)=   1.0996518005
 Fmj_DD, D(norm sigma)=   3.9252089036
WmnijDD, D(norm sigma)=   0.6837030236
WabefDD, D(norm sigma)=   0.2224730344
WmbejDD, D(norm sigma)=  -0.9298737282
WmnefDD XAF, D(norm sigma)=   0.0011777011
WmnefDD XLI, D(norm sigma)=   0.0001629324
resetting norm
resetting norm
Total sigma10 norm af clean, D(norm sigma)=   6.2412348173
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590
    6  -0.000010639200872  0.051660715058732 -0.125010424274781  0.190253031698155 -0.093366876619488
    7   0.000023377554874 -0.115940455603500  0.254530131759389 -0.379785244489448  0.447857595352936
    8   0.000003300347160  0.032904598473324 -0.027686465278820 -0.028124884796283  0.120862556964930
    9   0.000064659337411 -0.222529296497371  0.396919843170034 -0.265309832739939  0.052220170069842
   10   0.000002376275101  0.044254408554393 -0.058647648194473  0.029479684174475 -0.038765605465876

                5                  6                  7                  8                  9        

    0  -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635 -0.000558378305838
    1   0.086384472356522  0.039981328733270 -0.105692197580837  0.041667147987491 -0.220624783542253
    2  -0.175238662461626 -0.123560695618881  0.256249685975342 -0.029222901009529  0.400893898860512
    3  -0.023219392336692  0.187877890669278 -0.382947125891426 -0.026366215100613 -0.269967733263213
    4   0.898974132055621 -0.091486761238521  0.449326570964703  0.119248724367350  0.052263533957322
    5   2.297460738137038  0.777514237542380  0.092560052159737  0.163614606325865 -0.001023942359406
    6   0.777269226664218  2.422776132071145 -0.940780279013990 -0.084930883560707  0.037305990758864
    7   0.091678874204244 -0.944116298445409  2.754851281419675  1.184519003613492  0.230351838383620
    8   0.163103800281598 -0.084884096053981  1.187057122246893  2.617882669106153  1.076942272135899
    9  -0.001636479731906  0.036905091314913  0.230862132923195  1.076520316157178  2.212227897152057
   10  -0.138737549041735  0.016603475156909 -0.093536053532037  0.257486884889166  1.244707861778502

               10        

    0   0.002202884039296
    1   0.053574404495546
    2  -0.059550198053218
    3   0.033111794507616
    4  -0.040493510837548
    5  -0.141754663311465
    6   0.018264056960210
    7  -0.092016627907521
    8   0.258423545574777
    9   1.251413701896796
   10   2.495555093945165
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000035540310
Norm of residual vector 0  after precondition    0.0000035540310
                     1   0.4504621560  -2.65e-10    3.55e-06      N
Norm of residual vector af preconditioning    0.0000007550210
Iter=23   L=12  resetting norm
SigmaSS, D(norm sigma)=   1.3587061944
FSD    , D(norm sigma)=   0.0018845802
WamefSD, D(norm sigma)=  -0.0106945937
WmnieSD, D(norm sigma)=   0.0510212400
WmaijDS, D(norm sigma)=   0.0160663507
WabejDS, D(norm sigma)=  -0.0021801928
WnmjeDS, D(norm sigma)=   0.0001563831
WbmfeDS, D(norm sigma)=  -0.0001186115
Fbe_FDD , D(norm sigma)=   1.5765859146
 Fmj_DD, D(norm sigma)=   5.0727237952
WmnijDD, D(norm sigma)=   0.8220313523
WabefDD, D(norm sigma)=   0.2239405012
WmbejDD, D(norm sigma)=  -0.9376976714
WmnefDD XAF, D(norm sigma)=   0.0014122062
WmnefDD XLI, D(norm sigma)=   0.0002487293
resetting norm
resetting norm
Total sigma11 norm af clean, D(norm sigma)=   8.1740861778
The G Matrix

                0                  1                  2                  3                  4        

    0   0.450464361462474  0.000969443105143 -0.000861032888304  0.003241619194125 -0.001000927947137
    1   0.000000000000071  0.904690477529665 -0.418718323066900 -0.039180014572923  0.106078514239808
    2   0.000543619400556 -0.412871610974875  1.710794327350996 -0.762007165205682  0.004187866087541
    3  -0.000117074242376 -0.044176658360134 -0.768241204789861  2.060591696301498 -0.832343004583516
    4  -0.000004754882004  0.111027216787894  0.009237916661197 -0.835811095877511  2.326841474120328
    5  -0.000043927196132  0.089798073602252 -0.171825121527981 -0.027035136305823  0.902247333695590
    6  -0.000010639200872  0.051660715058732 -0.125010424274781  0.190253031698155 -0.093366876619488
    7   0.000023377554874 -0.115940455603500  0.254530131759389 -0.379785244489448  0.447857595352936
    8   0.000003300347160  0.032904598473324 -0.027686465278820 -0.028124884796283  0.120862556964930
    9   0.000064659337411 -0.222529296497371  0.396919843170034 -0.265309832739939  0.052220170069842
   10   0.000002376275101  0.044254408554393 -0.058647648194473  0.029479684174475 -0.038765605465876
   11  -0.000052989362321  0.122987725632610 -0.222530735783708  0.097628416701875  0.033509259022118

                5                  6                  7                  8                  9        

    0  -0.003999948248821 -0.002027532288485 -0.002088780223772 -0.002262995219635 -0.000558378305838
    1   0.086384472356522  0.039981328733270 -0.105692197580837  0.041667147987491 -0.220624783542253
    2  -0.175238662461626 -0.123560695618881  0.256249685975342 -0.029222901009529  0.400893898860512
    3  -0.023219392336692  0.187877890669278 -0.382947125891426 -0.026366215100613 -0.269967733263213
    4   0.898974132055621 -0.091486761238521  0.449326570964703  0.119248724367350  0.052263533957322
    5   2.297460738137038  0.777514237542380  0.092560052159737  0.163614606325865 -0.001023942359406
    6   0.777269226664218  2.422776132071145 -0.940780279013990 -0.084930883560707  0.037305990758864
    7   0.091678874204244 -0.944116298445409  2.754851281419675  1.184519003613492  0.230351838383620
    8   0.163103800281598 -0.084884096053981  1.187057122246893  2.617882669106153  1.076942272135899
    9  -0.001636479731906  0.036905091314913  0.230862132923195  1.076520316157178  2.212227897152057
   10  -0.138737549041735  0.016603475156909 -0.093536053532037  0.257486884889166  1.244707861778502
   11  -0.010255620482484 -0.042259532420884  0.124674536925556  0.075590152611534 -0.570184480188944

               10                 11        

    0   0.002202884039296 -0.004585516204215
    1   0.053574404495546  0.117058397146768
    2  -0.059550198053218 -0.223473285534196
    3   0.033111794507616  0.099964398271695
    4  -0.040493510837548  0.025669678890389
    5  -0.141754663311465 -0.014930016148490
    6   0.018264056960210 -0.046620254825070
    7  -0.092016627907521  0.122724925516839
    8   0.258423545574777  0.072985671065770
    9   1.251413701896796 -0.576282226058881
   10   2.495555093945165 -1.579849206596170
   11  -1.582930945715356  3.677474807877672
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000012880518
Norm of residual vector 0  after precondition    0.0000012880518
                     1   0.4504621496  -6.38e-09    1.29e-06      N
Norm of residual vector af preconditioning    0.0000003125800
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9999985   0.0180000   0.0065673   0.0028487   0.0017262  -0.0004969  -0.0008524  -0.0013738  -0.0005590  -0.0013726
    2  -0.0010912   0.5735182   0.4561029  -0.4357023  -0.1688906  -0.4039772  -0.2337165  -0.1561466   0.0489513   0.0595300
    3  -0.0011621   0.0752974   0.6041472  -0.0107890   0.0559628   0.2899820   0.3897572   0.5111666  -0.3109884  -0.0364608
    4  -0.0006473   0.2374944   0.3415399   0.3306903   0.1727980   0.4271497   0.0784291  -0.3910720   0.4793994  -0.1931594
    5  -0.0002639   0.0863438   0.1821928   0.5267576   0.2289373  -0.0244247  -0.3907189  -0.1612662  -0.3023241   0.5240104
    6   0.0001044  -0.1131565  -0.0359293  -0.5119010   0.0224593   0.4373707   0.1703206  -0.2151611   0.1357690   0.6606672
    7  -0.0000377   0.0862047  -0.0200345   0.3627093  -0.3703013  -0.2943325   0.3237167   0.3021799   0.3494833   0.4782183
    8  -0.0000153   0.1897661  -0.1045243   0.1616859  -0.5467364   0.0814778   0.3185314  -0.3242068  -0.0223459  -0.1271151
    9   0.0000089  -0.3154101   0.2120469  -0.0526605   0.3867297  -0.3842951   0.1243173   0.0392883   0.5258132  -0.0069034
   10  -0.0000080   0.5162636  -0.3578097  -0.0256117   0.1282216   0.2679293  -0.2519517   0.4135661   0.2694730   0.0131183
   11   0.0000050  -0.4017521   0.2875546   0.0025563  -0.4722623   0.1547649  -0.4124731  -0.0180335   0.0887163  -0.0250166
   12   0.0000015  -0.1325185   0.0937687  -0.0055402  -0.2459455   0.2041440  -0.3877118   0.3460611   0.2857081  -0.0323995

          11          12

    1   0.0012746  -0.0004616
    2   0.0135940   0.0416106
    3  -0.1124030  -0.1160107
    4   0.2398470   0.1143229
    5  -0.2765486  -0.0609701
    6  -0.0660183   0.0053024
    7   0.3006789   0.0598040
    8  -0.6095288  -0.1743868
    9  -0.4370670  -0.2788237
   10  -0.1014345  -0.4459453
   11   0.2112531  -0.5298884
   12  -0.3754165   0.6136903
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9999985   0.0112709  -0.0063551  -0.0028020   0.0006278  -0.0003004  -0.0018981  -0.0002702   0.0011735  -0.0010535
    2  -0.0010895   0.6670638  -0.3053179   0.4344886  -0.2697396  -0.3785913  -0.2173966   0.0951298  -0.0555172   0.0277935
    3  -0.0011624   0.2166194  -0.5680700   0.0123674   0.0926553   0.3525628   0.5035606  -0.4555109   0.0684529   0.0607799
    4  -0.0006467   0.3054958  -0.2846805  -0.3295740   0.2934698   0.3735995  -0.1503047   0.5628078   0.0961527  -0.2841897
    5  -0.0002637   0.1146486  -0.1748081  -0.5246723   0.2409621  -0.1886809  -0.3936152  -0.1908159  -0.4000654   0.4424838
    6   0.0001040  -0.1093905   0.0208245   0.5114908   0.1390716   0.4622588  -0.0495951   0.2172280  -0.6205734   0.2555080
    7  -0.0000374   0.0909127   0.0568950  -0.3654273  -0.4626042  -0.0925514   0.4528125   0.1057268  -0.5716353  -0.1640524
    8  -0.0000147   0.1889877   0.1874286  -0.1671882  -0.5092340   0.3504036  -0.0019420   0.2792106   0.2296681   0.3096235
    9   0.0000079  -0.3025675  -0.3392312   0.0591083   0.1693036  -0.4149576   0.2821254   0.4587130  -0.0649884  -0.1286943
   10  -0.0000059   0.4376266   0.4890001   0.0225004   0.3512604   0.0058429   0.0918221  -0.1607300  -0.1740241  -0.4438640
   11   0.0000027  -0.2499821  -0.2818459  -0.0068542  -0.3602186   0.1998383  -0.4755089  -0.2402505  -0.1542703  -0.5633247

          11

    1  -0.0006426
    2  -0.0386623
    3   0.1564539
    4  -0.2376963
    5   0.2207965
    6   0.0350460
    7  -0.2402944
    8   0.5430832
    9   0.5305745
   10   0.4202536
   11   0.2382121
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9999985   0.9999985   0.0180000   0.0065673   0.0028487   0.0017262  -0.0004969  -0.0008524  -0.0013738  -0.0005590
    2  -0.0010912  -0.0010895   0.5735182   0.4561029  -0.4357023  -0.1688906  -0.4039772  -0.2337165  -0.1561466   0.0489513
    3  -0.0011621  -0.0011624   0.0752974   0.6041472  -0.0107890   0.0559628   0.2899820   0.3897572   0.5111666  -0.3109884
    4  -0.0006473  -0.0006467   0.2374944   0.3415399   0.3306903   0.1727980   0.4271497   0.0784291  -0.3910720   0.4793994
    5  -0.0002639  -0.0002637   0.0863438   0.1821928   0.5267576   0.2289373  -0.0244247  -0.3907189  -0.1612662  -0.3023241
    6   0.0001044   0.0001040  -0.1131565  -0.0359293  -0.5119010   0.0224593   0.4373707   0.1703206  -0.2151611   0.1357690
    7  -0.0000377  -0.0000374   0.0862047  -0.0200345   0.3627093  -0.3703013  -0.2943325   0.3237167   0.3021799   0.3494833
    8  -0.0000153  -0.0000147   0.1897661  -0.1045243   0.1616859  -0.5467364   0.0814778   0.3185314  -0.3242068  -0.0223459
    9   0.0000089   0.0000079  -0.3154101   0.2120469  -0.0526605   0.3867297  -0.3842951   0.1243173   0.0392883   0.5258132
   10  -0.0000080  -0.0000059   0.5162636  -0.3578097  -0.0256117   0.1282216   0.2679293  -0.2519517   0.4135661   0.2694730
   11   0.0000050   0.0000027  -0.4017521   0.2875546   0.0025563  -0.4722623   0.1547649  -0.4124731  -0.0180335   0.0887163
   12   0.0000015   0.0000000  -0.1325185   0.0937687  -0.0055402  -0.2459455   0.2041440  -0.3877118   0.3460611   0.2857081

          11          12          13          14          15          16          17          18          19          20

    1  -0.0013726   0.0012746  -0.0004616   0.0112709  -0.0063551  -0.0028020   0.0006278  -0.0003004  -0.0018981  -0.0002702
    2   0.0595300   0.0135940   0.0416106   0.6670638  -0.3053179   0.4344886  -0.2697396  -0.3785913  -0.2173966   0.0951298
    3  -0.0364608  -0.1124030  -0.1160107   0.2166194  -0.5680700   0.0123674   0.0926553   0.3525628   0.5035606  -0.4555109
    4  -0.1931594   0.2398470   0.1143229   0.3054958  -0.2846805  -0.3295740   0.2934698   0.3735995  -0.1503047   0.5628078
    5   0.5240104  -0.2765486  -0.0609701   0.1146486  -0.1748081  -0.5246723   0.2409621  -0.1886809  -0.3936152  -0.1908159
    6   0.6606672  -0.0660183   0.0053024  -0.1093905   0.0208245   0.5114908   0.1390716   0.4622588  -0.0495951   0.2172280
    7   0.4782183   0.3006789   0.0598040   0.0909127   0.0568950  -0.3654273  -0.4626042  -0.0925514   0.4528125   0.1057268
    8  -0.1271151  -0.6095288  -0.1743868   0.1889877   0.1874286  -0.1671882  -0.5092340   0.3504036  -0.0019420   0.2792106
    9  -0.0069034  -0.4370670  -0.2788237  -0.3025675  -0.3392312   0.0591083   0.1693036  -0.4149576   0.2821254   0.4587130
   10   0.0131183  -0.1014345  -0.4459453   0.4376266   0.4890001   0.0225004   0.3512604   0.0058429   0.0918221  -0.1607300
   11  -0.0250166   0.2112531  -0.5298884  -0.2499821  -0.2818459  -0.0068542  -0.3602186   0.1998383  -0.4755089  -0.2402505
   12  -0.0323995  -0.3754165   0.6136903   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0011735  -0.0010535  -0.0006426
    2  -0.0555172   0.0277935  -0.0386623
    3   0.0684529   0.0607799   0.1564539
    4   0.0961527  -0.2841897  -0.2376963
    5  -0.4000654   0.4424838   0.2207965
    6  -0.6205734   0.2555080   0.0350460
    7  -0.5716353  -0.1640524  -0.2402944
    8   0.2296681   0.3096235   0.5430832
    9  -0.0649884  -0.1286943   0.5305745
   10  -0.1740241  -0.4438640   0.4202536
   11  -0.1542703  -0.5633247   0.2382121
   12   0.0000000   0.0000000   0.0000000
Iter=24   L=2   The G Matrix

                0                  1        

    0   0.450462149570133  0.001558558518753
    1   0.000000000023467  0.619287248968350
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000012881571
Norm of residual vector 0  after precondition    0.0000012881571
                     1   0.4504621496  -2.17e-13    1.29e-06      N
Norm of residual vector af preconditioning    0.0000003125845
Iter=25   L=3   resetting norm
SigmaSS, D(norm sigma)=   1.0870622905
FSD    , D(norm sigma)=   0.0020063668
WamefSD, D(norm sigma)=   0.0117258716
WmnieSD, D(norm sigma)=  -0.0047218744
WmaijDS, D(norm sigma)=   0.0261037713
WabejDS, D(norm sigma)=  -0.0031567171
WnmjeDS, D(norm sigma)=   0.0002849629
WbmfeDS, D(norm sigma)=  -0.0002829533
Fbe_FDD , D(norm sigma)=   0.6590862138
 Fmj_DD, D(norm sigma)=   2.5976245310
WmnijDD, D(norm sigma)=   0.5265260121
WabefDD, D(norm sigma)=   0.2368099383
WmbejDD, D(norm sigma)=  -0.9404580156
WmnefDD XAF, D(norm sigma)=   0.0015082330
WmnefDD XLI, D(norm sigma)=   0.0003334411
resetting norm
resetting norm
Total sigma2 norm af clean, D(norm sigma)=   4.2004520719
The G Matrix

                0                  1                  2        

    0   0.450462149570133  0.001558558518753 -0.001099991599148
    1   0.000000000023467  0.619287248968350 -0.181165237519195
    2   0.000000716279062 -0.179707200453536  2.220008437059875
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003394720
Norm of residual vector 0  after precondition    0.0000003394720
                     1   0.4504621493  -2.60e-10    3.39e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3

    1   1.0000000  -0.0095993   0.0007076
    2  -0.0000005  -0.9938637   0.1110829
    3  -0.0000005  -0.1101947  -0.9938109
alpha_old

           1           2

    1  -1.0000000  -0.0092314
    2   0.0000000  -0.9999574
alpha_tot

           1           2           3

    1   1.0000000  -0.0095993   0.0007076
    2  -0.0000005  -0.9938637   0.1110829
    3  -0.0000005  -0.1101947  -0.9938109

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.2633489484
<R|R> =   0.9999999999999999
EOM CCSD R0 for root 0 =   0.00779842553

Final Energetic Summary for Converged Roots of Irrep B1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1     12.258    98865.0   0.4504621493   -75.2633489484

Largest components of excited wave function #1:
	RIA alpha
	          2   0         0.5428262326
	          4   7        -0.1260840252
	          2   2        -0.0659296144
	          2   1         0.0578295559
	          1   0        -0.0360528719
	Ria beta
	          2   0        -0.7132566676
	          4   7         0.1118780368
	          2   2         0.0736572622
	          2   1        -0.0574293154
	          4   9        -0.0297283724
	RIJAB alpha
	  2   3   0   5         0.0281860707
	  2   3   5   0        -0.0281860707
	  3   2   0   5        -0.0281860707
	  3   2   5   0         0.0281860707
	  2   4   0   7         0.0278311803
	Rijab beta
	  4   2   7   0        -0.0376311572
	  4   2   9   0         0.0224932099
	  2   1   6   5        -0.0163404663
	  2   1   2   0        -0.0154078870
	  4   2   7   2        -0.0140777722
	RIjAb alpha,beta
	  3   2   0   6         0.3213266105
	  3   4   7   6        -0.0848219329
	  4   2   7   0        -0.0696519032
	  2   2   1   0         0.0553123807
	  2   4   0   7         0.0541333423

	Total # of sigma evaluations: 23
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:35 2008

user time   =       0.36 seconds =       0.01 minutes
system time =       0.33 seconds =       0.01 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:35 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       =      50
	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       0.4504621493   0.0077984255
	Labels for eigenvector 1:
	LIA 0 0, Lia 0 0, LIJAB 0 0, Lijab 0 0, LIjAb 0 0, 2LIjAb - LIjbA 0 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B1 
	Symmetry of left-hand eigenvector: A1 
	Initial overlap of initial guess <L|R> =    0.9998894034
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0        -0.004888301618218    0.000e+00
	   1        -0.001961537712754    3.482e-02
	   2        -0.001416940452045    9.649e-03
	   3        -0.000951877364453    4.971e-03
	   4        -0.000876643428218    1.830e-03
	   5        -0.000870119499068    9.719e-04
	   6        -0.000886741402639    7.319e-04
	   7        -0.000906143216449    5.331e-04
	   8        -0.000920404583787    2.776e-04
	   9        -0.000928144605869    1.720e-04
	  10        -0.000941620198179    1.170e-04
	  11        -0.000952650137371    6.296e-05
	  12        -0.000955615228162    2.602e-05
	  13        -0.000956395962556    1.526e-05
	  14        -0.000956911698238    9.498e-06
	  15        -0.000957009296088    4.871e-06
	  16        -0.000957215549788    2.678e-06
	  17        -0.000957282878026    1.651e-06
	  18        -0.000957386371573    1.002e-06
	  19        -0.000957409507691    2.884e-07
	  20        -0.000957412097879    1.129e-07
	  21        -0.000957412544442    5.002e-08

	Initial  <L|R>  =        0.9867899275
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.8467933604
	L2 * R2 =        0.1532066396
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =   -0.000970229344458

	Largest LIA Amplitudes:
	          2   0         0.5526567864
	          4   7        -0.1248478420
	          2   2        -0.0655337975
	          2   1         0.0580717620
	          1   0        -0.0355850441
	          4   9         0.0353698502
	          2   3         0.0261876009
	          1   2         0.0192806578
	          1   1        -0.0181767513
	          1   3        -0.0059267300

	Largest Lia Amplitudes:
	          2   0        -0.6948937295
	          4   7         0.1123448005
	          2   2         0.0709179178
	          2   1        -0.0576016563
	          4   9        -0.0301583421
	          2   3        -0.0277137297
	          1   1         0.0186888032
	          1   0         0.0177316521
	          1   2        -0.0169132733
	          1   3         0.0040298402

	Largest LIJAB Amplitudes:
	  4   2   7   0         0.0489011878
	  3   2   5   0         0.0350484355
	  4   2   9   0        -0.0288351774
	  2   1   2   0         0.0195253413
	  2   1   3   0        -0.0130899953
	  4   2   7   1         0.0082033178
	  4   2   8   0        -0.0078506358
	  4   2   7   2         0.0078214983
	  4   2   8   1         0.0072721783
	  4   3   7   5        -0.0065705515

	Largest Lijab Amplitudes:
	  4   2   7   0        -0.0368479346
	  4   2   9   0         0.0223905115
	  2   1   6   5        -0.0161650558
	  4   2   7   2        -0.0151870132
	  2   1   3   0         0.0130678547
	  2   1   2   0        -0.0105819273
	  2   1   1   0         0.0104372766
	  4   2   8   1        -0.0097064866
	  4   1   9   0         0.0082260921
	  4   1   7   0        -0.0078120044

	Largest LIjAb Amplitudes:
	  3   2   0   6         0.3369869598
	  4   2   7   0        -0.0862628490
	  3   4   7   6        -0.0814415500
	  2   2   1   0         0.0654739766
	  2   2   0   1        -0.0494008673
	  2   4   0   7         0.0485150716
	  3   2   2   6        -0.0475875271
	  4   2   9   0         0.0470803288
	  3   2   5   0        -0.0443886699
	  3   2   1   6         0.0388528262

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:36 2008

user time   =       0.16 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 18:29:36 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     1A1     0.4504621493   0.00779843

energy:    0.4504621493
XIA amplitudes: norm=   0.181053810527766 dot=   0.032780482306624
X1 amplitudes:  norm=   0.222868631571296 dot=   0.049670426938462
Norm of Xi:    1.574310344606338
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:36 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 18:29:36 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       =      50
	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         0.155621413006754    0.000e+00
	   1         0.170528595109619    4.002e-02
	   2         0.179086750235541    1.434e-02
	   3         0.182385929860545    4.643e-03
	   4         0.183067997093413    1.576e-03
	   5         0.183220179172731    6.766e-04
	   6         0.183259940252341    2.693e-04
	   7         0.183257244991905    7.628e-05
	   8         0.183256937489810    2.093e-05
	   9         0.183256741882951    6.870e-06
	  10         0.183256937070687    2.188e-06
	  11         0.183256974485428    7.315e-07
	  12         0.183256978540745    2.114e-07
	  13         0.183256975764980    4.973e-08

	Largest LIA Amplitudes:
	          4   7         0.0811192598
	          2   1        -0.0563049599
	          4   9        -0.0446889505
	          3   5         0.0364884995
	          1   2        -0.0213729686
	          1   3         0.0174348089
	          4   8        -0.0143636911
	          1   0         0.0098489750
	          2   3         0.0082785233
	          2   2         0.0066499198

	Largest Lia Amplitudes:
	          4   7         0.0486750300
	          4   9        -0.0264899058
	          2   1        -0.0259234062
	          1   3         0.0113857097
	          4   8        -0.0070404927
	          1   1         0.0068309257
	          2   0         0.0067741840
	          1   2        -0.0065934850
	          2   2         0.0020183419
	          1   0         0.0017861793

	Largest LIJAB Amplitudes:
	  4   2   7   0        -0.0186462523
	  4   3   8   5         0.0107430729
	  4   3   9   5         0.0103152926
	  4   2   9   0         0.0098110434
	  4   3   7   5        -0.0088871148
	  4   2   7   2         0.0080306391
	  3   1   5   3        -0.0079358552
	  3   2   5   1         0.0076942287
	  3   1   5   0        -0.0063864418
	  4   2   8   1        -0.0057716677

	Largest Lijab Amplitudes:
	  4   2   7   0        -0.0231976065
	  4   2   9   0         0.0134440513
	  4   2   7   2         0.0074591243
	  4   1   9   3         0.0058305932
	  4   1   7   3        -0.0052807115
	  4   2   7   1        -0.0051863237
	  2   1   2   0        -0.0047743716
	  2   1   1   0         0.0045813536
	  4   1   8   3         0.0045165462
	  4   1   8   2        -0.0041175610

	Largest LIjAb Amplitudes:
	  4   4   7   7        -0.0430201198
	  4   4   9   7         0.0316175566
	  4   4   7   9         0.0306564468
	  4   4   9   9        -0.0276298205
	  3   2   1   6         0.0264928681
	  3   1   2   6         0.0196907973
	  3   4   5   7        -0.0172473713
	  4   4   8   8        -0.0162117365
	  2   4   1   7         0.0154786837
	  3   4   5   9         0.0154175966

	Iterations converged.

Norm of Zeta:    0.183256975764980
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:36 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 18:29:36 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       = No
	Use Zeta         = Yes
	Xi connected     = Yes
	Number of States = 1

	Ground?  State     EOM Energy       R0
	   No     1A1     0.4504621493   0.00779843

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    1.162676356766448
	IJKL energy                =    0.121996921443067
	IJKA energy                =   -0.108679006626119
	IJAB energy                =   -0.130612754691666
	IBJA energy                =   -0.779107571363049
	CIAB energy                =   -0.016315104506755
	ABCD energy                =    0.083364328770287
	Total two-electron energy  =   -0.829353186974236
	Total EOM CCSD correlation energy        =    0.333323169792212
	CCSD correlation + EOM excitation energy =    0.333323166627601
	Total EOM CCSD energy                    =  -75.263348945231201

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.635518030222514
	Kinetic energy (corr)  =    0.345597665474445
	Kinetic energy (total) =   75.981115695696957
	-V/T (ref)             =    1.999486406436939
	-V/T (corr)            =    1.338946105209996
	-V/T (total)           =    1.996481960082531

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    1.842115267863657
	IJKL energy                =   -7.068706991844674
	IJKA energy                =    0.874779325757490
	IJAB energy                =   -0.130612754691666
	IBJA energy                =    4.748699098443796
	CIAB energy                =   -0.016315104506755
	ABCD energy                =    0.083364328770287
	Total two-electron energy  =   -1.508792098071524
	Total EOM CCSD correlation energy        =    0.333323169792133
	CCSD correlation + EOM excitation energy =    0.333323166627601
	Total EOM CCSD energy                    =  -75.263348945231272

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    1.842115267863657
	IJKL energy                =   -7.068706991844671
	IJKA energy                =    0.874779325757490
	IJAB energy                =   -0.328667709167183
	IBJA energy                =    4.946754052919314
	CIAB energy                =   -0.016315104506755
	ABCD energy                =    0.083364328770287
	Total two-electron energy  =   -1.508792098071519
	Total EOM CCSD correlation energy        =    0.333323169792137
	CCSD correlation + EOM excitation energy =    0.333323166627601
	Total EOM CCSD energy                    =  -75.263348945231272
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:36 2008

user time   =       0.10 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 18:29:36 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+ gradient'

  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        1.13370108
     2      2          0        0.85997956
     2      3          0        1.09697058
     2      4          0        0.69227502
     2      5          1        0.84280146
     2      6          1        1.27521701
     2      7          1        0.87538799
     2      8          1        0.15934115
     2      9          1        0.28640959
     2     10          1        0.08184183
     3     11          0        0.39038021
     3     12          0        0.45765716
     1     13          0        0.39038021
     1     14          0        0.45765716


 -Atomic bond populations :

           1           2           3

    1   0.9145984  -0.5085105   0.3162264
    2  -0.5085105   7.1297015  -0.5085105
    3   0.3162264  -0.5085105   0.9145984


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.848037        +0.151963
       2            7.303925        +0.696075
       3            0.848037        +0.151963


 --------------------------------------------------------------
                *** 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  =  -4.58514181e-46 C*m  =  -0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -4.70643408e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   0.03718 D  =   1.24026275e-31 C*m  =   0.01462857 a.u.
    |mu|   =   0.03718 D  =   1.24026275e-31 C*m  =   0.01462857 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       -0.46596302     0.00000000   -0.23830552    0.13101635
       2      -21.64177785    -0.00000000    0.00000000   -0.04778865
       3       -0.46596302     0.00000000    0.23830552    0.13101635


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.14359495           -1.53551222           -1.31320736
       2          -1246.94386588        -1244.41770705        -1246.72666699
       3             -1.14359495           -1.53551222           -1.31320736

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.39161716
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.39161716


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.18717655           -0.20474071            0.01756415
       2             -0.91445257            1.61170625           -0.69725368
       3              0.18717655           -0.20474071            0.01756415

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.39161716
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.39161716


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.31769830
       2            297.46761055
       3              0.31769830


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

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

    Mass-velocity (p^4) term     :   -0.252257184641143
    One-electron Darwin term     :   0.199111438982722
    Total one-electron MVD terms :   -0.053145745658421

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:36 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 18:29:36 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    =         8.6471668882
	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.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:36 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 18:29:36 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+ gradient
    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     0.182504070598    -0.090630889485
       2        0.000000000000     0.000000000000     0.181261778970
       3        0.000000000000    -0.182504070598    -0.090630889485

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:37 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes

                          --------------------------
                          PSI3 Computation Completed
                          --------------------------

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:37 2008

Total PSI3 wall time          4 seconds =       0.07 minutes
******************************************************************************