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

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

  LABEL       =	EOM CCSD 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


******************************************************************************
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user time   =       0.03 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 18:29:37 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                       = EOM CCSD 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

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

Cannot check consistency of the multiplicity

and number of electrons, double check
your occupations

  label        = EOM CCSD gradient
  wfn          = EOM_CCSD
  reference    = UHF
  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                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 19680 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   

  reading integrals in the IWL format from files 33,35,36,37

      1073 integrals written to file92 in   1 buffers
         0 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       -74.1723286533    2.377321e+00    1.046780e-01    1.606217e+00
    3       -75.4982417446    1.325913e+00    5.497688e-02    6.377568e-01
    4       -75.5956814208    9.743968e-02    7.732543e-03    2.141922e-01
    5       -75.5987318529    3.050432e-03    2.678732e-03    3.305177e-02
    6       -75.5989734471    2.415942e-04    6.630753e-04    6.462200e-03
    7       -75.5990036061    3.015903e-05    1.827116e-04    3.572651e-03
    8       -75.5990101583    6.552175e-06    9.282043e-05    1.112702e-03
    9       -75.5990113064    1.148093e-06    5.109200e-05    5.036169e-04
   10       -75.5990113283    2.186971e-08    6.942141e-06    5.058738e-05
   11       -75.5990113289    5.849330e-10    8.329919e-07    8.643364e-06
   12       -75.5990113289    7.922552e-11    3.453474e-07    3.401041e-06
   13       -75.5990113290    2.785328e-12    7.627567e-08    7.061618e-07
   14       -75.5990113290    2.842171e-14    1.253467e-08    1.338672e-07
   15       -75.5990113290    1.421085e-14    2.387226e-09    3.127282e-08
   16       -75.5990113290    0.000000e+00    7.222894e-10    1.106474e-08
   17       -75.5990113290    1.421085e-14    1.795639e-10    2.124019e-09
   18       -75.5990113290   -2.842171e-14    8.995407e-11    8.294531e-10

Orbital energies (a.u.):

  Alpha Occupied orbitals
   1A1    -21.127378     2A1     -1.897375     1B2     -1.171438  
   1B1     -1.120785     3A1     -1.083701  

  Alpha Unoccupied orbitals
   4A1     -0.149016     2B2     -0.068811     2B1      0.400237  
   5A1      0.490453     3B2      0.541388     4B2      0.753325  
   6A1      0.780070     7A1      1.219529     8A1     42.767900  

  Beta Occupied orbitals
   1A1    -21.080447     2A1     -1.732106     1B2     -1.124101  
   3A1     -1.019797  

  Beta Unoccupied orbitals
   1B1     -0.314680     4A1     -0.133451     2B2     -0.058463  
   5A1      0.514061     3B2      0.548608     2B1      0.573829  
   4B2      0.761489     6A1      0.786848     7A1      1.268901  
   8A1     42.796829  


      * SCF total energy   =     -75.599011328952
        kinetic energy     =      75.641483137696
        nuc. attr. energy  =    -192.776710940608
        elec. rep. energy  =      41.536216473960
        potential energy   =    -151.240494466648
        virial theorem     =       2.000561803759
        wavefunction norm  =       1.000000000000
        <S^2>              =       0.757858242878
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:37 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   =	UHF
	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) =    -75.59901132895244

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting AA/AB first half-transformation.
	Sorting AA/AB half-transformed integrals.
	Starting AA second half-transformation.
	Starting AB second half-transformation.
	Starting BB first half-transformation.
	Sorting BB half-transformed integrals.
	Starting BB second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:38 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:38 2008


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


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	UHF
	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) =    -75.59901132895244

	Size of irrep 0 of <AB|CD> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 1 of <AB|CD> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <AB|CD> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 3 of <AB|CD> integrals:      0.000 (MW) /      0.002 (MB)
	Total:                                     0.000 (MW) /      0.003 (MB)

	Size of irrep 0 of <ab|cd> integrals:      0.000 (MW) /      0.002 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.000 (MW) /      0.000 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.000 (MW) /      0.002 (MB)
	Total:                                     0.001 (MW) /      0.004 (MB)

	Size of irrep 0 of <Ab|Cd> integrals:      0.001 (MW) /      0.010 (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) /      0.002 (MB)
	Size of irrep 3 of <Ab|Cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.003 (MW) /      0.020 (MB)

	Size of irrep 0 of <IA|BC> integrals:      0.001 (MW) /      0.005 (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) /      0.001 (MB)
	Size of irrep 3 of <IA|BC> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.010 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.001 (MW) /      0.005 (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) /      0.001 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.010 (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) /      0.001 (MB)
	Size of irrep 3 of <Ia|Bc> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.011 (MB)

	Size of irrep 0 of <iA|bC> integrals:      0.001 (MW) /      0.005 (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) /      0.000 (MB)
	Size of irrep 3 of <iA|bC> integrals:      0.000 (MW) /      0.003 (MB)
	Total:                                     0.001 (MW) /      0.009 (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) /      0.000 (MB)
	Size of irrep 3 of tIjAb amplitudes:       0.000 (MW) /      0.001 (MB)
	Total:                                     0.001 (MW) /      0.005 (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
	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
	Sorting File: A <Ij|Kl> nbuckets = 1
	Sorting File: B <Ab|Cd> nbuckets = 1
	Sorting File: C <Ia|Jb> nbuckets = 1
	Sorting File: C <Ai|Bj> nbuckets = 1
	Sorting File: D <Ij|Ab> nbuckets = 1
	Sorting File: E <Ai|Jk> nbuckets = 1
	Sorting File: E <Ij|Ka> nbuckets = 1
	Sorting File: F <Ia|Bc> nbuckets = 1
	Sorting File: F <aI|bC> nbuckets = 1
	Sorting File: F <Ab|Ci> nbuckets = 1
	Sorting File: F <Ai|Bc> nbuckets = 1
	One-electron energy          =   -117.13522780291200
	Two-electron (AA) energy     =      7.82966391966986
	Two-electron (BB) energy     =      4.56875562756812
	Two-electron (AB) energy     =     20.49063003856972
	Two-electron energy          =     32.88904958580770
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.59901132895244
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:38 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 18:29:38 2008

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

	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.599011328952443
	Reference energy    (file100) =  -75.599011328952443

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =      UHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LRU
	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        -0.101636639714947    0.000e+00    0.000000    0.000000    0.000000
     1        -0.109451106893203    3.889e-02    0.009110    0.000000    0.000000
     2        -0.113590651274835    1.483e-02    0.011473    0.000000    0.000000
     3        -0.114616177616503    6.070e-03    0.012698    0.000000    0.000000
     4        -0.114752165706070    2.721e-03    0.012831    0.000000    0.000000
     5        -0.114789454323364    9.356e-04    0.012860    0.000000    0.000000
     6        -0.114797031696408    2.667e-04    0.012850    0.000000    0.000000
     7        -0.114796887940007    9.186e-05    0.012846    0.000000    0.000000
     8        -0.114797095763294    3.218e-05    0.012847    0.000000    0.000000
     9        -0.114796961424135    1.028e-05    0.012848    0.000000    0.000000
    10        -0.114796944757658    3.047e-06    0.012849    0.000000    0.000000
    11        -0.114796943315030    7.299e-07    0.012849    0.000000    0.000000
    12        -0.114796923547217    2.387e-07    0.012849    0.000000    0.000000
    13        -0.114796920657132    6.150e-08    0.012849    0.000000    0.000000

	Iterations converged.


	Largest TIA Amplitudes:
	          4   6        -0.0217510873
	          2   0        -0.0173692531
	          3   5        -0.0142223011
	          2   1         0.0090337299
	          1   0        -0.0080949340
	          4   8         0.0052499557
	          2   3        -0.0044971530
	          1   2        -0.0043598964
	          4   7        -0.0043144546
	          2   2        -0.0037931197

	Largest Tia Amplitudes:
	          2   0         0.0091505459
	          3   7         0.0072452486
	          3   8        -0.0064626014
	          1   1        -0.0045057371
	          2   1         0.0041929223
	          2   3         0.0041592540
	          1   3         0.0030264201
	          3   9        -0.0025669901
	          2   2        -0.0011599724
	          1   0         0.0006076130

	Largest TIJAB Amplitudes:
	  3   2   5   1         0.0231635460
	  4   3   6   5        -0.0195133299
	  4   2   6   1         0.0177019056
	  4   3   8   5         0.0139652596
	  4   3   7   5         0.0132528676
	  4   2   8   1        -0.0128142908
	  3   2   5   0        -0.0123150103
	  4   2   7   1        -0.0116507678
	  3   1   5   0        -0.0108156363
	  3   1   5   3         0.0099905913

	Largest Tijab Amplitudes:
	  3   2   7   1        -0.0181412393
	  3   2   9   1        -0.0136532700
	  3   2   8   1        -0.0105366349
	  2   1   1   0        -0.0091726829
	  3   2   7   0        -0.0088491714
	  2   1   3   1        -0.0086642996
	  3   1   8   0        -0.0074347087
	  3   1   7   0        -0.0073067925
	  3   1   7   3         0.0064433060
	  3   2   9   0        -0.0059868537

	Largest TIjAb Amplitudes:
	  4   3   6   7         0.0525749849
	  2   2   1   1        -0.0435553828
	  4   3   6   9         0.0357322538
	  4   3   8   7        -0.0343036816
	  3   2   5   1         0.0314723558
	  4   3   8   9        -0.0299403610
	  3   3   6   5        -0.0298201260
	  3   1   0   5         0.0274315993
	  4   2   6   1         0.0270740013
	  2   3   1   7        -0.0268542915

	SCF energy       (chkpt)   =  -75.599011328952443
	Reference energy (file100) =  -75.599011328952443
	MP2 correlation energy     =   -0.101636639714947
      * MP2 total energy           =  -75.700647968667383
	CCSD correlation energy    =   -0.114796920657132
      * CCSD total energy          =  -75.713808249609571

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:39 2008

user time   =       0.24 seconds =       0.00 minutes
system time =       0.13 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:39 2008


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

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:39 2008

user time   =       0.02 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 18:29:39 2008


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

	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.599011328952443
	Reference energy    (file100) =  -75.599011328952443
	CCSD energy         (file100) =   -0.114796920657132

	Input parameters:
	-----------------
	Reference wfn   =     UHF
	Reference EOM wfn=     UHF
	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 3665.8299920300
Fmi   dot Fmi   total  907.2597070089
WmBeJ and WMbEj dots    3.2574617609
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)=   1.4114605190
SigmaSS, D(norm sigma)=   0.5274437618
SigmaSS, D(norm sigma)=  -1.2983266658
SigmaSS, D(norm sigma)=   0.5343217126
SigmaSS, D(norm sigma)=   0.0962004446
SigmaSS, D(norm sigma)=   0.5368860322
SigmaSS, D(norm sigma)=  -1.2125315228
SigmaSS, D(norm sigma)=   0.5384444324
SigmaSS, D(norm sigma)=  -0.0141544813
SigmaSS, D(norm sigma)=  -0.3037237379
SigmaSS, D(norm sigma)=   0.5321541996
SigmaSS, D(norm sigma)=  -0.5640992007
SigmaSS, D(norm sigma)=   0.5349484120
SigmaSS, D(norm sigma)=  -0.7572880319
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.9061113485
SigmaSS, D(norm sigma)=  -0.9431289867
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.5516602882
SigmaSS, D(norm sigma)=  -0.5516602882
SigmaSS, D(norm sigma)=   0.5516602882
SigmaSS, D(norm sigma)=   1.1793340552
SigmaSS, D(norm sigma)=  -1.7309943434
SigmaSS, D(norm sigma)=   0.5516602882
SigmaSS, D(norm sigma)=   1.1793340552
SigmaSS, D(norm sigma)=   0.0178837810
SigmaSS, D(norm sigma)=  -1.7488781244
SigmaSS, D(norm sigma)=   0.5516602882
SigmaSS, D(norm sigma)=   1.1793340552
SigmaSS, D(norm sigma)=   0.0178837810
SigmaSS, D(norm sigma)=  -0.5904318123
SigmaSS, D(norm sigma)=  -1.1584463121
SigmaSS, D(norm sigma)=   0.5516602882
SigmaSS, D(norm sigma)=   1.1793340552
SigmaSS, D(norm sigma)=   0.0178837810
SigmaSS, D(norm sigma)=  -0.5904318123
SigmaSS, D(norm sigma)=   1.0707772973
SigmaSS, D(norm sigma)=  -2.2308630780
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   3.7751819178
SigmaSS, D(norm sigma)=  -3.7751819178
SigmaSS, D(norm sigma)=   3.7751819178
SigmaSS, D(norm sigma)=   7.9258938888
SigmaSS, D(norm sigma)= -11.7010758065
SigmaSS, D(norm sigma)=   3.7751819178
SigmaSS, D(norm sigma)=   7.9258938888
SigmaSS, D(norm sigma)=   2.9314264810
SigmaSS, D(norm sigma)= -14.6325022876
SigmaSS, D(norm sigma)=   3.7751819178
SigmaSS, D(norm sigma)=   7.9258938888
SigmaSS, D(norm sigma)=   2.9314264810
SigmaSS, D(norm sigma)=  -0.1842937704
SigmaSS, D(norm sigma)= -14.4482085172
SigmaSS, D(norm sigma)=   3.7751819178
SigmaSS, D(norm sigma)=   7.9258938888
SigmaSS, D(norm sigma)=   2.9314264810
SigmaSS, D(norm sigma)=  -0.1842937704
SigmaSS, D(norm sigma)=  -7.4531125801
SigmaSS, D(norm sigma)=  -6.9950963951
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.9813692646
SigmaSS, D(norm sigma)=  -1.9813692646
SigmaSS, D(norm sigma)=   1.9813692646
SigmaSS, D(norm sigma)=   3.9792680995
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 =     1
	   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)  0.000432626441929 -0.000229072397926  0.000358578997172 -0.000430632784161  0.000220963476092
    1  (  1) -0.064234603323062  0.020108492112946 -0.027236204500333  0.009944979544854  0.000018915261559
    2  (  2) -0.494625153270851  0.080668721736607 -0.072306022378486  0.023852702397247 -0.000100167114085

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

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

                         0     
                      (  5)    

    0  (  3) -0.022042162143738

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

                         0                  1                  2     
                      (  6)              (  7)              (  8)    

    0  (  4) -0.213524900530973  0.005919473996940  0.061507843895531

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 2   qnum = 3   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 =     0	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)  0.000535571956349  0.000297289492249 -0.000435218463200 -0.000532038962928  0.000235044138626
    1  (  1) -0.072865791419931 -0.024489298970260  0.026584492584265  0.006215818176519  0.000057780130676
    2  (  2) -0.787186783629991 -0.092150400875735  0.096010689313297  0.040829684377797 -0.000162812479723

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

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

                         0                  1     
                      (  5)              (  6)    


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

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

    0  (  3) -0.198456475521309  0.002228437447512 -0.051840225687869
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.5230783036
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.1109050190
WabejDS, D(norm sigma)=  -0.0123730976
WnmjeDS, D(norm sigma)=   0.0016632502
WbmfeDS, D(norm sigma)=  -0.0000750982
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
The G Matrix

                0        

    0   0.523078303643211
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.3387702841536
Norm of residual vector 0  after precondition    0.3387702841536
                     1   0.5230783036   5.23e-01    3.39e-01      N
Norm of residual vector af preconditioning    0.1366130310281
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000131105
FSD    , D(norm sigma)=   0.0103952195
WamefSD, D(norm sigma)=   0.0401646818
WmnieSD, D(norm sigma)=   0.3641290147
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)=   0.6098293166
 Fmj_DD, D(norm sigma)=   1.9533595683
WmnijDD, D(norm sigma)=   0.6446351808
WabefDD, D(norm sigma)=   0.3792481111
WmbejDD, D(norm sigma)=  -1.4377425399
WmnefDD XAF, D(norm sigma)=   0.0150498509
WmnefDD XLI, D(norm sigma)=   0.0025835582
resetting norm
The G Matrix

                0                  1        

    0   0.523078303643211 -0.330938760523573
    1  -0.294585586096493  2.213009330720275
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0799530025230
Norm of residual vector 0  after precondition    0.0799530025230
                     1   0.4672350096  -5.58e-02    8.00e-02      N
Norm of residual vector af preconditioning    0.0516682187798
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.8533805831
FSD    , D(norm sigma)=   0.0024778499
WamefSD, D(norm sigma)=  -0.0069156821
WmnieSD, D(norm sigma)=   0.0844140417
WmaijDS, D(norm sigma)=   0.0575685612
WabejDS, D(norm sigma)=  -0.0075714139
WnmjeDS, D(norm sigma)=   0.0002639768
WbmfeDS, D(norm sigma)=   0.0000457408
Fbe_FDD , D(norm sigma)=   0.1964427225
 Fmj_DD, D(norm sigma)=   0.8164770564
WmnijDD, D(norm sigma)=   0.3172546200
WabefDD, D(norm sigma)=   0.2244380392
WmbejDD, D(norm sigma)=  -0.8844973505
WmnefDD XAF, D(norm sigma)=   0.0022405460
WmnefDD XLI, D(norm sigma)=   0.0001701653
resetting norm
The G Matrix

                0                  1                  2        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092
    1  -0.294585586096493  2.213009330720275  0.467872441863199
    2  -0.018526090462013  0.495248831349500  1.168716285268064
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0648548112892
Norm of residual vector 0  after precondition    0.0648548112892
                     1   0.4604726362  -6.76e-03    6.49e-02      N
Norm of residual vector af preconditioning    0.0316201719115
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   1.0351471140
FSD    , D(norm sigma)=   0.0024348941
WamefSD, D(norm sigma)=  -0.0088915814
WmnieSD, D(norm sigma)=   0.1113519363
WmaijDS, D(norm sigma)=   0.0362404173
WabejDS, D(norm sigma)=   0.0007774221
WnmjeDS, D(norm sigma)=   0.0002732721
WbmfeDS, D(norm sigma)=  -0.0001285147
Fbe_FDD , D(norm sigma)=   0.2376996930
 Fmj_DD, D(norm sigma)=   1.1677201483
WmnijDD, D(norm sigma)=   0.4190540082
WabefDD, D(norm sigma)=   0.2713962389
WmbejDD, D(norm sigma)=  -1.0783527751
WmnefDD XAF, D(norm sigma)=   0.0033245138
WmnefDD XLI, D(norm sigma)=   0.0013173314
resetting norm
The G Matrix

                0                  1                  2                  3        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0624430248402
Norm of residual vector 0  after precondition    0.0624430248402
                     1   0.4552481258  -5.22e-03    6.24e-02      N
Norm of residual vector af preconditioning    0.0223728939705
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   1.0690078819
FSD    , D(norm sigma)=   0.0032624137
WamefSD, D(norm sigma)=  -0.0123470017
WmnieSD, D(norm sigma)=   0.1458593713
WmaijDS, D(norm sigma)=   0.0226623573
WabejDS, D(norm sigma)=  -0.0038431630
WnmjeDS, D(norm sigma)=   0.0001152199
WbmfeDS, D(norm sigma)=  -0.0000430394
Fbe_FDD , D(norm sigma)=   0.5661338510
 Fmj_DD, D(norm sigma)=   1.6641900407
WmnijDD, D(norm sigma)=   0.4766506868
WabefDD, D(norm sigma)=   0.2842881386
WmbejDD, D(norm sigma)=  -1.0841205323
WmnefDD XAF, D(norm sigma)=   0.0044105685
WmnefDD XLI, D(norm sigma)=   0.0005424783
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0346172723762
Norm of residual vector 0  after precondition    0.0346172723762
                     1   0.4528961975  -2.35e-03    3.46e-02      N
Norm of residual vector af preconditioning    0.0164405586439
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.9555250625
FSD    , D(norm sigma)=   0.0022923093
WamefSD, D(norm sigma)=  -0.0086171182
WmnieSD, D(norm sigma)=   0.0871904642
WmaijDS, D(norm sigma)=   0.0475831356
WabejDS, D(norm sigma)=  -0.0009481586
WnmjeDS, D(norm sigma)=  -0.0002005369
WbmfeDS, D(norm sigma)=   0.0002580956
Fbe_FDD , D(norm sigma)=   0.5284145830
 Fmj_DD, D(norm sigma)=   1.1952031151
WmnijDD, D(norm sigma)=   0.3372602102
WabefDD, D(norm sigma)=   0.2277269280
WmbejDD, D(norm sigma)=  -0.8471514814
WmnefDD XAF, D(norm sigma)=   0.0027873227
WmnefDD XLI, D(norm sigma)=   0.0002986178
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203

                5        

    0  -0.023318664862884
    1   0.200268032583925
    2   0.201607946836748
    3   0.067196214002591
    4   0.676152772536402
    5   1.487992431674540
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0233321186760
Norm of residual vector 0  after precondition    0.0233321186760
                     1   0.4519950995  -9.01e-04    2.33e-02      N
Norm of residual vector af preconditioning    0.0117113699613
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   1.0005778234
FSD    , D(norm sigma)=   0.0020076779
WamefSD, D(norm sigma)=  -0.0211589118
WmnieSD, D(norm sigma)=   0.0988418917
WmaijDS, D(norm sigma)=   0.0349147836
WabejDS, D(norm sigma)=  -0.0010602962
WnmjeDS, D(norm sigma)=   0.0003129007
WbmfeDS, D(norm sigma)=  -0.0001219330
Fbe_FDD , D(norm sigma)=   0.3623817608
 Fmj_DD, D(norm sigma)=   1.4865663672
WmnijDD, D(norm sigma)=   0.4387487307
WabefDD, D(norm sigma)=   0.2610734342
WmbejDD, D(norm sigma)=  -0.9589730013
WmnefDD XAF, D(norm sigma)=   0.0035416856
WmnefDD XLI, D(norm sigma)=   0.0013341111
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203
    6   0.008548709536222 -0.088013528288191  0.010597645254439  0.149677131921472  0.009491997678714

                5                  6        

    0  -0.023318664862884  0.004819344712717
    1   0.200268032583925 -0.088153529848332
    2   0.201607946836748  0.010028234723559
    3   0.067196214002591  0.143565457826204
    4   0.676152772536402  0.011855328164814
    5   1.487992431674540  0.718566605088237
    6   0.715288680639436  1.829590090284289
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0190872844949
Norm of residual vector 0  after precondition    0.0190872844949
                     1   0.4513619127  -6.33e-04    1.91e-02      N
Norm of residual vector af preconditioning    0.0089332642356
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   1.1905205658
FSD    , D(norm sigma)=   0.0018463198
WamefSD, D(norm sigma)=  -0.0133505417
WmnieSD, D(norm sigma)=   0.0667752654
WmaijDS, D(norm sigma)=   0.0472815570
WabejDS, D(norm sigma)=  -0.0004896723
WnmjeDS, D(norm sigma)=  -0.0001212187
WbmfeDS, D(norm sigma)=  -0.0001339282
Fbe_FDD , D(norm sigma)=   0.4595205074
 Fmj_DD, D(norm sigma)=   1.3232496297
WmnijDD, D(norm sigma)=   0.3653068230
WabefDD, D(norm sigma)=   0.2351229968
WmbejDD, D(norm sigma)=  -0.8537513641
WmnefDD XAF, D(norm sigma)=   0.0030387056
WmnefDD XLI, D(norm sigma)=   0.0008045485
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203
    6   0.008548709536222 -0.088013528288191  0.010597645254439  0.149677131921472  0.009491997678714
    7   0.012403228434017 -0.093014664946853 -0.029616122523235  0.084397482551731 -0.354260643448531

                5                  6                  7        

    0  -0.023318664862884  0.004819344712717  0.011392079484028
    1   0.200268032583925 -0.088153529848332 -0.096383086418178
    2   0.201607946836748  0.010028234723559 -0.026478602428530
    3   0.067196214002591  0.143565457826204  0.084057476038494
    4   0.676152772536402  0.011855328164814 -0.353985621124976
    5   1.487992431674540  0.718566605088237 -0.261353607092518
    6   0.715288680639436  1.829590090284289  0.483072246986933
    7  -0.257911479304564  0.488569131691685  1.863200568348212
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0100855603276
Norm of residual vector 0  after precondition    0.0100855603276
                     1   0.4511369365  -2.25e-04    1.01e-02      N
Norm of residual vector af preconditioning    0.0041320776083
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.8276916641
FSD    , D(norm sigma)=   0.0020786917
WamefSD, D(norm sigma)=  -0.0179829601
WmnieSD, D(norm sigma)=   0.1119970300
WmaijDS, D(norm sigma)=   0.0328169651
WabejDS, D(norm sigma)=  -0.0035158825
WnmjeDS, D(norm sigma)=  -0.0002732140
WbmfeDS, D(norm sigma)=   0.0000410923
Fbe_FDD , D(norm sigma)=   0.5048514001
 Fmj_DD, D(norm sigma)=   1.6014926153
WmnijDD, D(norm sigma)=   0.5019890052
WabefDD, D(norm sigma)=   0.3141769468
WmbejDD, D(norm sigma)=  -1.2295339289
WmnefDD XAF, D(norm sigma)=   0.0045017564
WmnefDD XLI, D(norm sigma)=   0.0012002855
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203
    6   0.008548709536222 -0.088013528288191  0.010597645254439  0.149677131921472  0.009491997678714
    7   0.012403228434017 -0.093014664946853 -0.029616122523235  0.084397482551731 -0.354260643448531
    8  -0.010715210290474  0.060502788568704 -0.026837660658090 -0.095462206415326  0.070576397020468

                5                  6                  7                  8        

    0  -0.023318664862884  0.004819344712717  0.011392079484028 -0.010974516193163
    1   0.200268032583925 -0.088153529848332 -0.096383086418178  0.060525139847473
    2   0.201607946836748  0.010028234723559 -0.026478602428530 -0.023389544319757
    3   0.067196214002591  0.143565457826204  0.084057476038494 -0.093674560742832
    4   0.676152772536402  0.011855328164814 -0.353985621124976  0.072568135726113
    5   1.487992431674540  0.718566605088237 -0.261353607092518 -0.061355183878507
    6   0.715288680639436  1.829590090284289  0.483072246986933 -0.087762822268956
    7  -0.257911479304564  0.488569131691685  1.863200568348212  0.613283159688069
    8  -0.068464882706060 -0.088682915643714  0.601108690584501  1.901056633624978
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0058606621426
Norm of residual vector 0  after precondition    0.0058606621426
                     1   0.4510669351  -7.00e-05    5.86e-03      N
Norm of residual vector af preconditioning    0.0027812110021
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.1836278340
FSD    , D(norm sigma)=   0.0013076195
WamefSD, D(norm sigma)=  -0.0130978367
WmnieSD, D(norm sigma)=   0.0796539386
WmaijDS, D(norm sigma)=   0.0332075023
WabejDS, D(norm sigma)=  -0.0008026940
WnmjeDS, D(norm sigma)=   0.0004329526
WbmfeDS, D(norm sigma)=  -0.0003412817
Fbe_FDD , D(norm sigma)=   0.5526360596
 Fmj_DD, D(norm sigma)=   1.7769447966
WmnijDD, D(norm sigma)=   0.4160831121
WabefDD, D(norm sigma)=   0.2420765841
WmbejDD, D(norm sigma)=  -0.9841910836
WmnefDD XAF, D(norm sigma)=   0.0024833691
WmnefDD XLI, D(norm sigma)=   0.0010491678
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203
    6   0.008548709536222 -0.088013528288191  0.010597645254439  0.149677131921472  0.009491997678714
    7   0.012403228434017 -0.093014664946853 -0.029616122523235  0.084397482551731 -0.354260643448531
    8  -0.010715210290474  0.060502788568704 -0.026837660658090 -0.095462206415326  0.070576397020468
    9  -0.006404514019787  0.015263369761713 -0.024583659217201 -0.048619405667421  0.012167918414611

                5                  6                  7                  8                  9        

    0  -0.023318664862884  0.004819344712717  0.011392079484028 -0.010974516193163 -0.004066906552276
    1   0.200268032583925 -0.088153529848332 -0.096383086418178  0.060525139847473  0.011201378419216
    2   0.201607946836748  0.010028234723559 -0.026478602428530 -0.023389544319757 -0.030350583481474
    3   0.067196214002591  0.143565457826204  0.084057476038494 -0.093674560742832 -0.047005878965872
    4   0.676152772536402  0.011855328164814 -0.353985621124976  0.072568135726113  0.011155094360077
    5   1.487992431674540  0.718566605088237 -0.261353607092518 -0.061355183878507 -0.199224577105790
    6   0.715288680639436  1.829590090284289  0.483072246986933 -0.087762822268956 -0.551720724025313
    7  -0.257911479304564  0.488569131691685  1.863200568348212  0.613283159688069 -0.490445782362841
    8  -0.068464882706060 -0.088682915643714  0.601108690584501  1.901056633624978  0.536079542065134
    9  -0.198218007326525 -0.541223390784744 -0.485167845286041  0.538402085440345  1.882911466199378
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0045480975622
Norm of residual vector 0  after precondition    0.0045480975622
                     1   0.4510456445  -2.13e-05    4.55e-03      N
Norm of residual vector af preconditioning    0.0014498684684
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   1.7236971269
FSD    , D(norm sigma)=   0.0018953245
WamefSD, D(norm sigma)=  -0.0069011635
WmnieSD, D(norm sigma)=   0.1166187536
WmaijDS, D(norm sigma)=   0.0144104613
WabejDS, D(norm sigma)=   0.0002291938
WnmjeDS, D(norm sigma)=   0.0001147929
WbmfeDS, D(norm sigma)=  -0.0000872588
Fbe_FDD , D(norm sigma)=   0.6683233778
 Fmj_DD, D(norm sigma)=   2.3889420521
WmnijDD, D(norm sigma)=   0.5108268816
WabefDD, D(norm sigma)=   0.2604300409
WmbejDD, D(norm sigma)=  -1.1109310634
WmnefDD XAF, D(norm sigma)=   0.0042958023
WmnefDD XLI, D(norm sigma)=   0.0014966945
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203
    6   0.008548709536222 -0.088013528288191  0.010597645254439  0.149677131921472  0.009491997678714
    7   0.012403228434017 -0.093014664946853 -0.029616122523235  0.084397482551731 -0.354260643448531
    8  -0.010715210290474  0.060502788568704 -0.026837660658090 -0.095462206415326  0.070576397020468
    9  -0.006404514019787  0.015263369761713 -0.024583659217201 -0.048619405667421  0.012167918414611
   10   0.004156499307339 -0.047916580965887 -0.023979476538855 -0.016111242932370  0.104217220452979

                5                  6                  7                  8                  9        

    0  -0.023318664862884  0.004819344712717  0.011392079484028 -0.010974516193163 -0.004066906552276
    1   0.200268032583925 -0.088153529848332 -0.096383086418178  0.060525139847473  0.011201378419216
    2   0.201607946836748  0.010028234723559 -0.026478602428530 -0.023389544319757 -0.030350583481474
    3   0.067196214002591  0.143565457826204  0.084057476038494 -0.093674560742832 -0.047005878965872
    4   0.676152772536402  0.011855328164814 -0.353985621124976  0.072568135726113  0.011155094360077
    5   1.487992431674540  0.718566605088237 -0.261353607092518 -0.061355183878507 -0.199224577105790
    6   0.715288680639436  1.829590090284289  0.483072246986933 -0.087762822268956 -0.551720724025313
    7  -0.257911479304564  0.488569131691685  1.863200568348212  0.613283159688069 -0.490445782362841
    8  -0.068464882706060 -0.088682915643714  0.601108690584501  1.901056633624978  0.536079542065134
    9  -0.198218007326525 -0.541223390784744 -0.485167845286041  0.538402085440345  1.882911466199378
   10   0.049700508256841 -0.005699022242478  0.082242626643731 -0.032903724085684 -0.939685628072128

               10        

    0   0.010361389956440
    1  -0.046507286199781
    2  -0.019343052026846
    3  -0.021493863700231
    4   0.102447116890048
    5   0.039198493582210
    6  -0.002355543365644
    7   0.072822723453287
    8  -0.039053452458716
    9  -0.943768829714550
   10   2.629296369715429
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0021051536862
Norm of residual vector 0  after precondition    0.0021051536862
                     1   0.4510272931  -1.84e-05    2.11e-03      N
Norm of residual vector af preconditioning    0.0006292708994
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   1.6757926850
FSD    , D(norm sigma)=   0.0016301051
WamefSD, D(norm sigma)=  -0.0144532936
WmnieSD, D(norm sigma)=   0.1019442250
WmaijDS, D(norm sigma)=   0.0133342337
WabejDS, D(norm sigma)=   0.0001952875
WnmjeDS, D(norm sigma)=  -0.0001148228
WbmfeDS, D(norm sigma)=  -0.0000643173
Fbe_FDD , D(norm sigma)=   0.5391818919
 Fmj_DD, D(norm sigma)=   2.3289860709
WmnijDD, D(norm sigma)=   0.5224845257
WabefDD, D(norm sigma)=   0.2929733110
WmbejDD, D(norm sigma)=  -1.1307408510
WmnefDD XAF, D(norm sigma)=   0.0036619176
WmnefDD XLI, D(norm sigma)=   0.0021446132
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.523078303643211 -0.330938760523573 -0.026246020248092  0.012305383966733 -0.013535924984410
    1  -0.294585586096493  2.213009330720275  0.467872441863199 -0.026571037668401  0.039751788027440
    2  -0.018526090462013  0.495248831349500  1.168716285268064  0.582062946121547 -0.141870839752869
    3   0.011246745487502 -0.001550048583680  0.579793289155267  1.579063821172668 -0.761622777110156
    4  -0.010602051907788  0.041391160772946 -0.130679805047433 -0.755671464723117  2.135557752225802
    5  -0.017205094800052  0.205359864864505  0.199281856576216  0.057374192873403  0.681328802915203
    6   0.008548709536222 -0.088013528288191  0.010597645254439  0.149677131921472  0.009491997678714
    7   0.012403228434017 -0.093014664946853 -0.029616122523235  0.084397482551731 -0.354260643448531
    8  -0.010715210290474  0.060502788568704 -0.026837660658090 -0.095462206415326  0.070576397020468
    9  -0.006404514019787  0.015263369761713 -0.024583659217201 -0.048619405667421  0.012167918414611
   10   0.004156499307339 -0.047916580965887 -0.023979476538855 -0.016111242932370  0.104217220452979
   11   0.002194030586434 -0.023649438189508 -0.027420203894046 -0.062421251833716  0.185123590095552

                5                  6                  7                  8                  9        

    0  -0.023318664862884  0.004819344712717  0.011392079484028 -0.010974516193163 -0.004066906552276
    1   0.200268032583925 -0.088153529848332 -0.096383086418178  0.060525139847473  0.011201378419216
    2   0.201607946836748  0.010028234723559 -0.026478602428530 -0.023389544319757 -0.030350583481474
    3   0.067196214002591  0.143565457826204  0.084057476038494 -0.093674560742832 -0.047005878965872
    4   0.676152772536402  0.011855328164814 -0.353985621124976  0.072568135726113  0.011155094360077
    5   1.487992431674540  0.718566605088237 -0.261353607092518 -0.061355183878507 -0.199224577105790
    6   0.715288680639436  1.829590090284289  0.483072246986933 -0.087762822268956 -0.551720724025313
    7  -0.257911479304564  0.488569131691685  1.863200568348212  0.613283159688069 -0.490445782362841
    8  -0.068464882706060 -0.088682915643714  0.601108690584501  1.901056633624978  0.536079542065134
    9  -0.198218007326525 -0.541223390784744 -0.485167845286041  0.538402085440345  1.882911466199378
   10   0.049700508256841 -0.005699022242478  0.082242626643731 -0.032903724085684 -0.939685628072128
   11   0.141427285157338  0.116077740088117  0.126441764223340  0.263233467990164  0.055777225028281

               10                 11        

    0   0.010361389956440  0.005715799839782
    1  -0.046507286199781 -0.023089813573146
    2  -0.019343052026846 -0.020859403410656
    3  -0.021493863700231 -0.066600478568212
    4   0.102447116890048  0.182728794025675
    5   0.039198493582210  0.135968518280601
    6  -0.002355543365644  0.122620069111409
    7   0.072822723453287  0.129471850132193
    8  -0.039053452458716  0.263617432324147
    9  -0.943768829714550  0.062182078637150
   10   2.629296369715429  0.735425790946111
   11   0.740068583897162  2.460595868932137
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0007213952656
Norm of residual vector 0  after precondition    0.0007213952656
                     1   0.4510250540  -2.24e-06    7.21e-04      N
Norm of residual vector af preconditioning    0.0002409805938
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9168936  -0.2112605  -0.3148991   0.0296157  -0.0670480  -0.0795164   0.0835304   0.0908852  -0.0897067  -0.0362706
    2  -0.2270394   0.0192453   0.1379307   0.0036432   0.1321159   0.2860885  -0.3910470  -0.5495495   0.5116524   0.2198409
    3   0.2305500   0.0059918  -0.6290388   0.3016577  -0.4240052  -0.2886856   0.1267707  -0.2918305   0.2653364   0.1618297
    4  -0.1766213   0.2213339   0.5593337  -0.0873630  -0.2054792  -0.3876258   0.4010006  -0.2130606   0.1437998   0.1095897
    5  -0.0953103   0.2638735   0.2577613   0.1948815  -0.4491823  -0.2105693  -0.1451866   0.1923393   0.0645002   0.1339980
    6   0.1021778  -0.6257324   0.0271506  -0.3384032   0.1607395  -0.2483246   0.2493441   0.1265973   0.3124551   0.3605265
    7  -0.0514055   0.3676168  -0.0844109   0.3685618   0.3992136   0.1427216   0.2212762   0.4366879   0.3442702   0.3114374
    8   0.0305437  -0.4036734   0.2087162   0.2418373  -0.3747945   0.1292117  -0.3379678   0.3782828   0.3061670  -0.2321665
    9  -0.0143344   0.2560157  -0.1537985  -0.3275803   0.2170431  -0.4705606  -0.2365912   0.1589311   0.4301205  -0.5119040
   10   0.0097078  -0.2602443   0.1632054   0.5798333   0.2620651  -0.1120253   0.2654552  -0.0932425   0.1463977  -0.3310124
   11   0.0032209  -0.1065453   0.0633118   0.3066695   0.2866485  -0.3538705  -0.1846384  -0.3184401  -0.2740210  -0.1265283
   12  -0.0009525   0.0456774  -0.0332507  -0.1268842  -0.1750723   0.4194835   0.5062237  -0.1923608   0.2085921  -0.4750811

          11          12

    1  -0.0204624   0.0063425
    2   0.0933949  -0.0348208
    3  -0.1264309  -0.0088961
    4  -0.4233693  -0.0242394
    5   0.6881625   0.1274236
    6   0.2568570   0.1727641
    7  -0.1313629   0.2650181
    8  -0.3802175   0.1790348
    9   0.0327278  -0.0440981
   10   0.2293581  -0.4666921
   11  -0.0195910   0.6726412
   12   0.2005183   0.4213265
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9170048   0.2152462  -0.3122236   0.0100387   0.0750625  -0.0911139  -0.1041838   0.0171236   0.1005993   0.0231030
    2   0.2270485  -0.0226489   0.1363416   0.0176769  -0.1631944   0.3608017   0.5658956  -0.1283650  -0.6021791  -0.1100065
    3  -0.2305250  -0.0062893  -0.6549900   0.2502484   0.4454759  -0.2798991   0.1055317  -0.1031059  -0.3986797   0.1050965
    4   0.1764863  -0.2286313   0.5609967  -0.0403323   0.2426632  -0.4864292  -0.1421311  -0.1357027  -0.3311272   0.4051594
    5   0.0952862  -0.2805281   0.2312583   0.2139433   0.4759387  -0.0830084   0.0905145   0.2090045   0.0558034  -0.7214820
    6  -0.1017819   0.6399963   0.0717258  -0.3142118  -0.1203255  -0.3280004  -0.1451910   0.2277960  -0.3735877  -0.3470123
    7   0.0514201  -0.3911073  -0.1321972   0.3182101  -0.4379051   0.0001298  -0.3146245   0.4776423  -0.3068464   0.0179664
    8  -0.0299722   0.3863790   0.1911473   0.3108788   0.3420844   0.2663853   0.2170910   0.5261178   0.0940834   0.3920322
    9   0.0139851  -0.2417881  -0.1284868  -0.4055397  -0.1068503  -0.3849674   0.5524429   0.4910198   0.1632607   0.1122818
   10  -0.0088530   0.2159181   0.1023268   0.5980172  -0.3064251  -0.3270741   0.0863242   0.0436670   0.0302295  -0.0482056
   11  -0.0025660   0.0722296   0.0240849   0.2661666  -0.2351748  -0.3255001   0.3866967  -0.3326560   0.2922557  -0.0476288

          11

    1  -0.0076977
    2   0.0398952
    3  -0.0176610
    4  -0.0427207
    5  -0.0435068
    6  -0.1784279
    7  -0.3368756
    8  -0.2078054
    9   0.1623562
   10   0.6041156
   11  -0.6438163
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9168936   0.9170048  -0.2112605  -0.3148991   0.0296157  -0.0670480  -0.0795164   0.0835304   0.0908852  -0.0897067
    2  -0.2270394   0.2270485   0.0192453   0.1379307   0.0036432   0.1321159   0.2860885  -0.3910470  -0.5495495   0.5116524
    3   0.2305500  -0.2305250   0.0059918  -0.6290388   0.3016577  -0.4240052  -0.2886856   0.1267707  -0.2918305   0.2653364
    4  -0.1766213   0.1764863   0.2213339   0.5593337  -0.0873630  -0.2054792  -0.3876258   0.4010006  -0.2130606   0.1437998
    5  -0.0953103   0.0952862   0.2638735   0.2577613   0.1948815  -0.4491823  -0.2105693  -0.1451866   0.1923393   0.0645002
    6   0.1021778  -0.1017819  -0.6257324   0.0271506  -0.3384032   0.1607395  -0.2483246   0.2493441   0.1265973   0.3124551
    7  -0.0514055   0.0514201   0.3676168  -0.0844109   0.3685618   0.3992136   0.1427216   0.2212762   0.4366879   0.3442702
    8   0.0305437  -0.0299722  -0.4036734   0.2087162   0.2418373  -0.3747945   0.1292117  -0.3379678   0.3782828   0.3061670
    9  -0.0143344   0.0139851   0.2560157  -0.1537985  -0.3275803   0.2170431  -0.4705606  -0.2365912   0.1589311   0.4301205
   10   0.0097078  -0.0088530  -0.2602443   0.1632054   0.5798333   0.2620651  -0.1120253   0.2654552  -0.0932425   0.1463977
   11   0.0032209  -0.0025660  -0.1065453   0.0633118   0.3066695   0.2866485  -0.3538705  -0.1846384  -0.3184401  -0.2740210
   12  -0.0009525   0.0000000   0.0456774  -0.0332507  -0.1268842  -0.1750723   0.4194835   0.5062237  -0.1923608   0.2085921

          11          12          13          14          15          16          17          18          19          20

    1  -0.0362706  -0.0204624   0.0063425   0.2152462  -0.3122236   0.0100387   0.0750625  -0.0911139  -0.1041838   0.0171236
    2   0.2198409   0.0933949  -0.0348208  -0.0226489   0.1363416   0.0176769  -0.1631944   0.3608017   0.5658956  -0.1283650
    3   0.1618297  -0.1264309  -0.0088961  -0.0062893  -0.6549900   0.2502484   0.4454759  -0.2798991   0.1055317  -0.1031059
    4   0.1095897  -0.4233693  -0.0242394  -0.2286313   0.5609967  -0.0403323   0.2426632  -0.4864292  -0.1421311  -0.1357027
    5   0.1339980   0.6881625   0.1274236  -0.2805281   0.2312583   0.2139433   0.4759387  -0.0830084   0.0905145   0.2090045
    6   0.3605265   0.2568570   0.1727641   0.6399963   0.0717258  -0.3142118  -0.1203255  -0.3280004  -0.1451910   0.2277960
    7   0.3114374  -0.1313629   0.2650181  -0.3911073  -0.1321972   0.3182101  -0.4379051   0.0001298  -0.3146245   0.4776423
    8  -0.2321665  -0.3802175   0.1790348   0.3863790   0.1911473   0.3108788   0.3420844   0.2663853   0.2170910   0.5261178
    9  -0.5119040   0.0327278  -0.0440981  -0.2417881  -0.1284868  -0.4055397  -0.1068503  -0.3849674   0.5524429   0.4910198
   10  -0.3310124   0.2293581  -0.4666921   0.2159181   0.1023268   0.5980172  -0.3064251  -0.3270741   0.0863242   0.0436670
   11  -0.1265283  -0.0195910   0.6726412   0.0722296   0.0240849   0.2661666  -0.2351748  -0.3255001   0.3866967  -0.3326560
   12  -0.4750811   0.2005183   0.4213265   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.1005993   0.0231030  -0.0076977
    2  -0.6021791  -0.1100065   0.0398952
    3  -0.3986797   0.1050965  -0.0176610
    4  -0.3311272   0.4051594  -0.0427207
    5   0.0558034  -0.7214820  -0.0435068
    6  -0.3735877  -0.3470123  -0.1784279
    7  -0.3068464   0.0179664  -0.3368756
    8   0.0940834   0.3920322  -0.2078054
    9   0.1632607   0.1122818   0.1623562
   10   0.0302295  -0.0482056   0.6041156
   11   0.2922557  -0.0476288  -0.6438163
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.451025054009906 -0.000585099365931
    1   0.000000000000033  0.923200826988597
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0007213952655
Norm of residual vector 0  after precondition    0.0007213952655
                     1   0.4510250540   6.11e-16    7.21e-04      N
Norm of residual vector af preconditioning    0.0002409805938
Iter=14   L=3   resetting norm
SigmaSS, D(norm sigma)=   1.0887337493
FSD    , D(norm sigma)=   0.0011117271
WamefSD, D(norm sigma)=   0.0074110400
WmnieSD, D(norm sigma)=   0.0675288509
WmaijDS, D(norm sigma)=   0.0164593739
WabejDS, D(norm sigma)=  -0.0011568993
WnmjeDS, D(norm sigma)=  -0.0004641385
WbmfeDS, D(norm sigma)=   0.0001992590
Fbe_FDD , D(norm sigma)=   0.4089758978
 Fmj_DD, D(norm sigma)=   2.1753205383
WmnijDD, D(norm sigma)=   0.5436711905
WabefDD, D(norm sigma)=   0.3194644353
WmbejDD, D(norm sigma)=  -1.2759990258
WmnefDD XAF, D(norm sigma)=   0.0022455968
WmnefDD XLI, D(norm sigma)=   0.0012320577
resetting norm
The G Matrix

                0                  1                  2        

    0   0.451025054009906 -0.000585099365931  0.002425818506521
    1   0.000000000000033  0.923200826988597  0.440886695232757
    2   0.000485931734368  0.438505336101721  1.775475351815869
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0005575754332
Norm of residual vector 0  after precondition    0.0005575754332
                     1   0.4510234756  -1.58e-06    5.58e-04      N
Norm of residual vector af preconditioning    0.0001556336158
Iter=15   L=4   resetting norm
SigmaSS, D(norm sigma)=   1.3670342235
FSD    , D(norm sigma)=   0.0009315852
WamefSD, D(norm sigma)=   0.0063578665
WmnieSD, D(norm sigma)=   0.0509569049
WmaijDS, D(norm sigma)=   0.0179637110
WabejDS, D(norm sigma)=  -0.0027566273
WnmjeDS, D(norm sigma)=   0.0000440553
WbmfeDS, D(norm sigma)=  -0.0000896795
Fbe_FDD , D(norm sigma)=   0.6488033121
 Fmj_DD, D(norm sigma)=   2.5127650220
WmnijDD, D(norm sigma)=   0.5347046270
WabefDD, D(norm sigma)=   0.3094467435
WmbejDD, D(norm sigma)=  -1.1945530775
WmnefDD XAF, D(norm sigma)=   0.0020534004
WmnefDD XLI, D(norm sigma)=   0.0010748319
resetting norm
The G Matrix

                0                  1                  2                  3        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0003792766281
Norm of residual vector 0  after precondition    0.0003792766281
                     1   0.4510223306  -1.15e-06    3.79e-04      N
Norm of residual vector af preconditioning    0.0000907865918
Iter=16   L=5   resetting norm
SigmaSS, D(norm sigma)=   1.6157819032
FSD    , D(norm sigma)=   0.0009056952
WamefSD, D(norm sigma)=  -0.0068521497
WmnieSD, D(norm sigma)=   0.0408992360
WmaijDS, D(norm sigma)=   0.0151227572
WabejDS, D(norm sigma)=   0.0003166030
WnmjeDS, D(norm sigma)=  -0.0001134267
WbmfeDS, D(norm sigma)=  -0.0002067653
Fbe_FDD , D(norm sigma)=   0.7743583255
 Fmj_DD, D(norm sigma)=   2.5939360559
WmnijDD, D(norm sigma)=   0.5165797616
WabefDD, D(norm sigma)=   0.2830965791
WmbejDD, D(norm sigma)=  -1.1293411979
WmnefDD XAF, D(norm sigma)=   0.0017292491
WmnefDD XLI, D(norm sigma)=   0.0010101782
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001477000883
Norm of residual vector 0  after precondition    0.0001477000883
                     1   0.4510219279  -4.03e-07    1.48e-04      N
Norm of residual vector af preconditioning    0.0000419650332
Iter=17   L=6   resetting norm
SigmaSS, D(norm sigma)=   1.2762339774
FSD    , D(norm sigma)=   0.0017138865
WamefSD, D(norm sigma)=  -0.0090602959
WmnieSD, D(norm sigma)=   0.0577116317
WmaijDS, D(norm sigma)=   0.0227550197
WabejDS, D(norm sigma)=  -0.0021764763
WnmjeDS, D(norm sigma)=  -0.0001167574
WbmfeDS, D(norm sigma)=  -0.0001186676
Fbe_FDD , D(norm sigma)=   0.7040418811
 Fmj_DD, D(norm sigma)=   2.3173824814
WmnijDD, D(norm sigma)=   0.5211035166
WabefDD, D(norm sigma)=   0.3066349365
WmbejDD, D(norm sigma)=  -1.1682588506
WmnefDD XAF, D(norm sigma)=   0.0024723158
WmnefDD XLI, D(norm sigma)=   0.0011982914
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
    5  -0.000035397130939 -0.071027038514945 -0.135678462362689 -0.044803766851423  0.886284252838636

                5        

    0  -0.000838401696603
    1  -0.066085798561207
    2  -0.137833274665308
    3  -0.042328879528259
    4   0.884295268078124
    5   2.322117674596099
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000575218822
Norm of residual vector 0  after precondition    0.0000575218822
                     1   0.4510218050  -1.23e-07    5.75e-05      N
Norm of residual vector af preconditioning    0.0000162250564
Iter=18   L=7   resetting norm
SigmaSS, D(norm sigma)=   1.0472876179
FSD    , D(norm sigma)=   0.0010334351
WamefSD, D(norm sigma)=   0.0136469118
WmnieSD, D(norm sigma)=   0.0566090578
WmaijDS, D(norm sigma)=   0.0161977340
WabejDS, D(norm sigma)=  -0.0016956530
WnmjeDS, D(norm sigma)=   0.0001213828
WbmfeDS, D(norm sigma)=  -0.0000304854
Fbe_FDD , D(norm sigma)=   0.8589483608
 Fmj_DD, D(norm sigma)=   2.2868084824
WmnijDD, D(norm sigma)=   0.5434083967
WabefDD, D(norm sigma)=   0.3425560030
WmbejDD, D(norm sigma)=  -1.3458045882
WmnefDD XAF, D(norm sigma)=   0.0028473152
WmnefDD XLI, D(norm sigma)=   0.0011183742
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
    5  -0.000035397130939 -0.071027038514945 -0.135678462362689 -0.044803766851423  0.886284252838636
    6   0.000012071380225  0.067500176210700  0.150049298048289 -0.215498291462233  0.125363630752601

                5                  6        

    0  -0.000838401696603  0.000603685595393
    1  -0.066085798561207  0.059499204480685
    2  -0.137833274665308  0.149349335645098
    3  -0.042328879528259 -0.213894375435418
    4   0.884295268078124  0.124529268927573
    5   2.322117674596099 -0.734235087558319
    6  -0.731665641095355  2.336624222769886
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000238951612
Norm of residual vector 0  after precondition    0.0000238951612
                     1   0.4510218008  -4.25e-09    2.39e-05      N
Norm of residual vector af preconditioning    0.0000061107377
Iter=19   L=8   resetting norm
SigmaSS, D(norm sigma)=   1.7034144440
FSD    , D(norm sigma)=   0.0013130401
WamefSD, D(norm sigma)=  -0.0203634446
WmnieSD, D(norm sigma)=   0.0612779716
WmaijDS, D(norm sigma)=   0.0172467004
WabejDS, D(norm sigma)=  -0.0033351915
WnmjeDS, D(norm sigma)=  -0.0002215414
WbmfeDS, D(norm sigma)=   0.0000351172
Fbe_FDD , D(norm sigma)=   1.0151161077
 Fmj_DD, D(norm sigma)=   2.4346417201
WmnijDD, D(norm sigma)=   0.4497918147
WabefDD, D(norm sigma)=   0.2735958569
WmbejDD, D(norm sigma)=  -1.0918850533
WmnefDD XAF, D(norm sigma)=   0.0018132139
WmnefDD XLI, D(norm sigma)=   0.0013445796
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
    5  -0.000035397130939 -0.071027038514945 -0.135678462362689 -0.044803766851423  0.886284252838636
    6   0.000012071380225  0.067500176210700  0.150049298048289 -0.215498291462233  0.125363630752601
    7   0.000016560628137  0.051904771237572  0.173068576041211 -0.366581248465054  0.516515826408626

                5                  6                  7        

    0  -0.000838401696603  0.000603685595393  0.001020575091413
    1  -0.066085798561207  0.059499204480685  0.045409122299368
    2  -0.137833274665308  0.149349335645098  0.173060472674012
    3  -0.042328879528259 -0.213894375435418 -0.366076051478835
    4   0.884295268078124  0.124529268927573  0.516965543710766
    5   2.322117674596099 -0.734235087558319  0.249347251472224
    6  -0.731665641095355  2.336624222769886  0.728571981745020
    7   0.248634763805902  0.733151570211382  2.509863039313331
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000079654824
Norm of residual vector 0  after precondition    0.0000079654824
                     1   0.4510217907  -1.00e-08    7.97e-06      N
Norm of residual vector af preconditioning    0.0000022614673
Iter=20   L=9   resetting norm
SigmaSS, D(norm sigma)=   1.5850574317
FSD    , D(norm sigma)=   0.0018275450
WamefSD, D(norm sigma)=  -0.0114513436
WmnieSD, D(norm sigma)=   0.0832883134
WmaijDS, D(norm sigma)=   0.0194721558
WabejDS, D(norm sigma)=  -0.0039148421
WnmjeDS, D(norm sigma)=  -0.0003524065
WbmfeDS, D(norm sigma)=   0.0001212266
Fbe_FDD , D(norm sigma)=   0.6709892522
 Fmj_DD, D(norm sigma)=   2.5544061561
WmnijDD, D(norm sigma)=   0.5123116410
WabefDD, D(norm sigma)=   0.3021700048
WmbejDD, D(norm sigma)=  -1.1461493138
WmnefDD XAF, D(norm sigma)=   0.0025003075
WmnefDD XLI, D(norm sigma)=   0.0007908020
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
    5  -0.000035397130939 -0.071027038514945 -0.135678462362689 -0.044803766851423  0.886284252838636
    6   0.000012071380225  0.067500176210700  0.150049298048289 -0.215498291462233  0.125363630752601
    7   0.000016560628137  0.051904771237572  0.173068576041211 -0.366581248465054  0.516515826408626
    8  -0.000045080793475 -0.120641631899499 -0.253348142902590  0.262822116425248 -0.303391674594406

                5                  6                  7                  8        

    0  -0.000838401696603  0.000603685595393  0.001020575091413  0.001984794210710
    1  -0.066085798561207  0.059499204480685  0.045409122299368 -0.114189780608564
    2  -0.137833274665308  0.149349335645098  0.173060472674012 -0.252777270078944
    3  -0.042328879528259 -0.213894375435418 -0.366076051478835  0.263380229387170
    4   0.884295268078124  0.124529268927573  0.516965543710766 -0.304241320700811
    5   2.322117674596099 -0.734235087558319  0.249347251472224 -0.358451027791837
    6  -0.731665641095355  2.336624222769886  0.728571981745020  0.130269798462920
    7   0.248634763805902  0.733151570211382  2.509863039313331 -0.908052693372513
    8  -0.357780721073355  0.127239410988855 -0.909980487234748  2.552468879298766
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000029402645
Norm of residual vector 0  after precondition    0.0000029402645
                     1   0.4510217818  -8.94e-09    2.94e-06      N
Norm of residual vector af preconditioning    0.0000008062010
Iter=21   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.0810369193
FSD    , D(norm sigma)=   0.0008239998
WamefSD, D(norm sigma)=   0.0033079219
WmnieSD, D(norm sigma)=   0.0571817115
WmaijDS, D(norm sigma)=   0.0245477817
WabejDS, D(norm sigma)=  -0.0049768060
WnmjeDS, D(norm sigma)=  -0.0001807111
WbmfeDS, D(norm sigma)=  -0.0001353524
Fbe_FDD , D(norm sigma)=   0.8155112282
 Fmj_DD, D(norm sigma)=   2.7569032790
WmnijDD, D(norm sigma)=   0.5656685994
WabefDD, D(norm sigma)=   0.2549589156
WmbejDD, D(norm sigma)=  -1.0987168659
WmnefDD XAF, D(norm sigma)=   0.0015712094
WmnefDD XLI, D(norm sigma)=   0.0004847444
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
    5  -0.000035397130939 -0.071027038514945 -0.135678462362689 -0.044803766851423  0.886284252838636
    6   0.000012071380225  0.067500176210700  0.150049298048289 -0.215498291462233  0.125363630752601
    7   0.000016560628137  0.051904771237572  0.173068576041211 -0.366581248465054  0.516515826408626
    8  -0.000045080793475 -0.120641631899499 -0.253348142902590  0.262822116425248 -0.303391674594406
    9  -0.000032149674034 -0.090404019712491 -0.205013924617917  0.215857007765921 -0.139611216901078

                5                  6                  7                  8                  9        

    0  -0.000838401696603  0.000603685595393  0.001020575091413  0.001984794210710 -0.001815318177724
    1  -0.066085798561207  0.059499204480685  0.045409122299368 -0.114189780608564 -0.082710939454966
    2  -0.137833274665308  0.149349335645098  0.173060472674012 -0.252777270078944 -0.205023478462426
    3  -0.042328879528259 -0.213894375435418 -0.366076051478835  0.263380229387170  0.214809301056102
    4   0.884295268078124  0.124529268927573  0.516965543710766 -0.304241320700811 -0.139868330931341
    5   2.322117674596099 -0.734235087558319  0.249347251472224 -0.358451027791837 -0.129856857571155
    6  -0.731665641095355  2.336624222769886  0.728571981745020  0.130269798462920  0.320211186920681
    7   0.248634763805902  0.733151570211382  2.509863039313331 -0.908052693372513  0.307277211675863
    8  -0.357780721073355  0.127239410988855 -0.909980487234748  2.552468879298766  0.562521180995450
    9  -0.132999173036614  0.320073613294080  0.307131205115914  0.557989593596284  2.474976245168551
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000010130618
Norm of residual vector 0  after precondition    0.0000010130618
                     1   0.4510217785  -3.31e-09    1.01e-06      N
Norm of residual vector af preconditioning    0.0000002670796
Iter=22   L=11  resetting norm
SigmaSS, D(norm sigma)=   1.1281411295
FSD    , D(norm sigma)=   0.0005834502
WamefSD, D(norm sigma)=   0.0076816227
WmnieSD, D(norm sigma)=   0.0448682794
WmaijDS, D(norm sigma)=   0.0164917183
WabejDS, D(norm sigma)=  -0.0015394549
WnmjeDS, D(norm sigma)=  -0.0001960102
WbmfeDS, D(norm sigma)=   0.0001478047
Fbe_FDD , D(norm sigma)=   1.2249794525
 Fmj_DD, D(norm sigma)=   2.8894649445
WmnijDD, D(norm sigma)=   0.5780075878
WabefDD, D(norm sigma)=   0.2731001854
WmbejDD, D(norm sigma)=  -1.0721175758
WmnefDD XAF, D(norm sigma)=   0.0016633660
WmnefDD XLI, D(norm sigma)=   0.0001868070
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.451025054009906 -0.000585099365931  0.002425818506521  0.000132834774524  0.000112541024096
    1   0.000000000000033  0.923200826988597  0.440886695232757  0.000920379111876 -0.063781753264737
    2   0.000485931734368  0.438505336101721  1.775475351815869 -0.880974392317873  0.068233234063186
    3  -0.000130428857925  0.003623306590892 -0.884147650835374  2.199092046317482 -0.898118822019600
    4   0.000005940429771 -0.065873146383572  0.072696235170521 -0.899180543505296  2.405589169733034
    5  -0.000035397130939 -0.071027038514945 -0.135678462362689 -0.044803766851423  0.886284252838636
    6   0.000012071380225  0.067500176210700  0.150049298048289 -0.215498291462233  0.125363630752601
    7   0.000016560628137  0.051904771237572  0.173068576041211 -0.366581248465054  0.516515826408626
    8  -0.000045080793475 -0.120641631899499 -0.253348142902590  0.262822116425248 -0.303391674594406
    9  -0.000032149674034 -0.090404019712491 -0.205013924617917  0.215857007765921 -0.139611216901078
   10  -0.000038409095044 -0.114213281883758 -0.187384281881180  0.101705683031875 -0.073464308695220

                5                  6                  7                  8                  9        

    0  -0.000838401696603  0.000603685595393  0.001020575091413  0.001984794210710 -0.001815318177724
    1  -0.066085798561207  0.059499204480685  0.045409122299368 -0.114189780608564 -0.082710939454966
    2  -0.137833274665308  0.149349335645098  0.173060472674012 -0.252777270078944 -0.205023478462426
    3  -0.042328879528259 -0.213894375435418 -0.366076051478835  0.263380229387170  0.214809301056102
    4   0.884295268078124  0.124529268927573  0.516965543710766 -0.304241320700811 -0.139868330931341
    5   2.322117674596099 -0.734235087558319  0.249347251472224 -0.358451027791837 -0.129856857571155
    6  -0.731665641095355  2.336624222769886  0.728571981745020  0.130269798462920  0.320211186920681
    7   0.248634763805902  0.733151570211382  2.509863039313331 -0.908052693372513  0.307277211675863
    8  -0.357780721073355  0.127239410988855 -0.909980487234748  2.552468879298766  0.562521180995450
    9  -0.132999173036614  0.320073613294080  0.307131205115914  0.557989593596284  2.474976245168551
   10  -0.131871298976791  0.253544495766659  0.470334837856706 -0.342325491806353  0.780860949870447

               10        

    0  -0.005234633774096
    1  -0.109692555094603
    2  -0.190777915009957
    3   0.104075865922232
    4  -0.078287962685250
    5  -0.135345880643122
    6   0.259147942651473
    7   0.470702577278692
    8  -0.340720794334272
    9   0.780146833254402
   10   2.669795954023478
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000002765871
Norm of residual vector 0  after precondition    0.0000002765871
                     1   0.4510217798   1.38e-09    2.77e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9999988   0.0136621   0.0013275   0.0017779  -0.0000825  -0.0016609   0.0015854   0.0003349  -0.0014850   0.0008524
    2   0.0009541  -0.7037447   0.4435645  -0.2755981  -0.3847750  -0.2354693  -0.0827322  -0.0867051  -0.1255508   0.0203381
    3  -0.0010453   0.5395244   0.0617058  -0.0734122  -0.3827788  -0.3777191  -0.4351464  -0.0299280  -0.4103339   0.0649076
    4  -0.0005734   0.4076233   0.3219820  -0.2528084  -0.3173473  -0.0959308   0.4055427  -0.2781871   0.3719764  -0.0870736
    5  -0.0002368   0.1942061   0.4558085  -0.3259123   0.0634102   0.3551026   0.1232297   0.4920743   0.1022199   0.1489118
    6   0.0000915  -0.0914287  -0.4555171   0.0538601  -0.4714466  -0.2231150   0.0735496   0.2365643   0.5347855   0.3027301
    7   0.0000330  -0.0265446  -0.4007165  -0.2639571  -0.3331756   0.2206232   0.4510020   0.0830788  -0.4366047  -0.4379531
    8  -0.0000116   0.0199078   0.2681288   0.5439007   0.0636207  -0.3410175   0.3702445  -0.1309855   0.0411637  -0.3444533
    9  -0.0000041  -0.0026674   0.1950386   0.4868936  -0.2887433   0.0309041   0.0508874   0.6334975  -0.1651119  -0.0256913
   10   0.0000013  -0.0087361  -0.0793524  -0.3522805   0.3052967  -0.5070461  -0.1385381   0.4233452   0.2029171  -0.5105754
   11  -0.0000004  -0.0073396   0.0608918   0.1376702  -0.2946256   0.4402051  -0.5064330  -0.1072337   0.3468352  -0.5497020

          11

    1  -0.0000878
    2   0.0343312
    3   0.2114384
    4  -0.4065145
    5   0.4763957
    6   0.2702046
    7   0.1210392
    8   0.4919196
    9  -0.4598999
   10  -0.1096123
   11   0.0934857
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9999988   0.0134768   0.0016441  -0.0022773   0.0021558   0.0004717   0.0004618  -0.0007306   0.0003111   0.0000430
    2  -0.0009541  -0.7025820   0.4405065   0.3266983   0.3873140  -0.1791494  -0.0242682  -0.1482525   0.0417143   0.0379425
    3   0.0010453   0.5406457   0.0485624   0.1434194   0.4031317  -0.4775874   0.2015989  -0.4306071   0.1310243   0.2213746
    4   0.0005734   0.4080049   0.3230507   0.2904824   0.3326873   0.1678634  -0.4823071   0.2865869  -0.1121243  -0.4171233
    5   0.0002368   0.1946660   0.4657683   0.3044716  -0.1798786   0.3492749   0.4224052   0.2613986  -0.1204870   0.4880562
    6  -0.0000916  -0.0908793  -0.4748954   0.0500364   0.4955330  -0.0826372   0.0715437   0.4322667  -0.4873306   0.2899791
    7  -0.0000329  -0.0270642  -0.4022694   0.3368302   0.2460389   0.4737951   0.0149869  -0.0088847   0.6527722   0.0899941
    8   0.0000117   0.0198620   0.2608311  -0.5806011   0.2008314  -0.0490362  -0.3557559   0.2823077   0.3671659   0.4610673
    9   0.0000040  -0.0000329   0.1597000  -0.4202453   0.3800177   0.1614189   0.6258288   0.1440102   0.1062642  -0.4558588
   10  -0.0000011  -0.0122552  -0.0375215   0.2568054  -0.2315082  -0.5743459   0.1554197   0.5956231   0.3798657  -0.1574350
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9999988   0.0136621   0.0013275   0.0017779  -0.0000825  -0.0016609   0.0015854   0.0003349  -0.0014850   0.0008524
    2   0.0009541  -0.7037447   0.4435645  -0.2755981  -0.3847750  -0.2354693  -0.0827322  -0.0867051  -0.1255508   0.0203381
    3  -0.0010453   0.5395244   0.0617058  -0.0734122  -0.3827788  -0.3777191  -0.4351464  -0.0299280  -0.4103339   0.0649076
    4  -0.0005734   0.4076233   0.3219820  -0.2528084  -0.3173473  -0.0959308   0.4055427  -0.2781871   0.3719764  -0.0870736
    5  -0.0002368   0.1942061   0.4558085  -0.3259123   0.0634102   0.3551026   0.1232297   0.4920743   0.1022199   0.1489118
    6   0.0000915  -0.0914287  -0.4555171   0.0538601  -0.4714466  -0.2231150   0.0735496   0.2365643   0.5347855   0.3027301
    7   0.0000330  -0.0265446  -0.4007165  -0.2639571  -0.3331756   0.2206232   0.4510020   0.0830788  -0.4366047  -0.4379531
    8  -0.0000116   0.0199078   0.2681288   0.5439007   0.0636207  -0.3410175   0.3702445  -0.1309855   0.0411637  -0.3444533
    9  -0.0000041  -0.0026674   0.1950386   0.4868936  -0.2887433   0.0309041   0.0508874   0.6334975  -0.1651119  -0.0256913
   10   0.0000013  -0.0087361  -0.0793524  -0.3522805   0.3052967  -0.5070461  -0.1385381   0.4233452   0.2029171  -0.5105754
   11  -0.0000004  -0.0073396   0.0608918   0.1376702  -0.2946256   0.4402051  -0.5064330  -0.1072337   0.3468352  -0.5497020

          11

    1  -0.0000878
    2   0.0343312
    3   0.2114384
    4  -0.4065145
    5   0.4763957
    6   0.2702046
    7   0.1210392
    8   0.4919196
    9  -0.4598999
   10  -0.1096123
   11   0.0934857

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.2627864698
<R|R> =   0.9999999999999999
EOM CCSD R0 for root 0 =   0.01532420542

Final Energetic Summary for Converged Roots of Irrep B1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1     12.273    98987.8   0.4510217798   -75.2627864698

Largest components of excited wave function #1:
	RIA alpha
	          2   0         0.5403344168
	          4   6         0.1277113211
	          2   2         0.0626166841
	          2   1        -0.0559418754
	          4   8        -0.0353256762
	Ria beta
	          2   0         0.7193153486
	          3   7         0.1106292072
	          2   2        -0.0787818781
	          2   1         0.0604090977
	          1   0         0.0348354293
	RIJAB alpha
	  3   2   5   0         0.0279624995
	  4   2   6   0         0.0273775626
	  4   2   8   0        -0.0158691370
	  2   1   2   0        -0.0109211146
	  4   2   6   2        -0.0097090007
	Rijab beta
	  3   2   7   0        -0.0385794295
	  3   2   9   0        -0.0235215869
	  2   1   6   5        -0.0162660443
	  2   1   2   0        -0.0156008820
	  3   2   7   2        -0.0141639972
	RIjAb alpha,beta
	  3   2   0   5        -0.2934986716
	  3   2   0   6         0.1068078124
	  3   3   6   5         0.0798395275
	  4   2   6   0         0.0692803867
	  2   3   0   7        -0.0547511534

	Total # of sigma evaluations: 21
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:40 2008

user time   =       0.38 seconds =       0.01 minutes
system time =       0.31 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:40 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -75.599011328952443
	Reference energy    (CC_INFO) =  -75.599011328952443
	CCSD energy         (CC_INFO) =   -0.114796920657132
	Total CCSD energy   (CC_INFO) =  -75.713808249609571

	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       0.4510217798   0.0153242054
	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> =    0.9995492617
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.003504747951116    0.000e+00
	   1         0.005297828317905    2.731e-02
	   2         0.005479360422335    6.175e-03
	   3         0.005689670004912    3.196e-03
	   4         0.005758717282664    1.819e-03
	   5         0.005846515062222    1.503e-03
	   6         0.005900288596917    9.659e-04
	   7         0.005909213681390    3.877e-04
	   8         0.005917245801695    1.874e-04
	   9         0.005929133838583    1.294e-04
	  10         0.005944060576218    8.430e-05
	  11         0.005948536795142    3.553e-05
	  12         0.005950159426402    1.686e-05
	  13         0.005950125557899    1.012e-05
	  14         0.005950162444886    6.027e-06
	  15         0.005950085311313    2.916e-06
	  16         0.005950112278546    1.310e-06
	  17         0.005950114389448    7.477e-07
	  18         0.005950128195543    3.448e-07
	  19         0.005950131101919    1.096e-07
	  20         0.005950130389273    3.414e-08

	Initial  <L|R>  =        0.9859917864
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.8540039358
	L2 * R2 =        0.1459960642
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    0.006034665269173

	Largest LIA Amplitudes:
	          2   0         0.5510696991
	          4   6         0.1256971806
	          2   2         0.0628465870
	          2   1        -0.0555538632
	          4   8        -0.0349485642
	          1   0         0.0225991487
	          2   3        -0.0220881419
	          1   2         0.0177187203
	          1   1        -0.0167036720
	          3   5         0.0052719347

	Largest Lia Amplitudes:
	          2   0         0.7005547375
	          3   7         0.1127608142
	          2   2        -0.0753805800
	          2   1         0.0612477002
	          1   0         0.0376136163
	          2   3        -0.0329118870
	          3   9         0.0308288294
	          1   1         0.0206396676
	          1   2        -0.0191864887
	          1   3        -0.0052253485

	Largest LIJAB Amplitudes:
	  4   2   6   0         0.0357961785
	  3   2   5   0         0.0329793770
	  4   2   8   0        -0.0210335623
	  2   1   2   0        -0.0131559452
	  2   1   3   0         0.0116215629
	  4   2   6   2        -0.0095657612
	  4   2   7   1        -0.0074792556
	  4   2   7   0        -0.0069780519
	  4   3   6   5         0.0060083940
	  3   2   5   3         0.0057438986

	Largest Lijab Amplitudes:
	  3   2   7   0        -0.0541489058
	  3   2   9   0        -0.0325810482
	  2   1   2   0        -0.0194854778
	  2   1   6   5        -0.0161503259
	  2   1   3   0        -0.0150473833
	  3   2   7   2        -0.0133329708
	  3   2   8   1         0.0096279003
	  2   1   1   0         0.0089922928
	  3   2   8   2        -0.0072583381
	  2   1   9   7         0.0068121272

	Largest LIjAb Amplitudes:
	  3   2   0   5        -0.3092521402
	  3   2   0   6         0.1125138180
	  3   3   6   5         0.0774747602
	  4   2   6   0         0.0708444671
	  2   3   0   7        -0.0614399550
	  2   2   0   1        -0.0570777246
	  2   2   1   0        -0.0567235692
	  3   2   5   0         0.0428642338
	  3   2   2   5        -0.0422275969
	  4   2   8   0        -0.0375358342

	Iterations converged.

******************************************************************************
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Wed Mar 12 18:29:40 2008

user time   =       0.12 seconds =       0.00 minutes
system time =       0.09 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:40 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.599011328952443
	Reference energy    (file100) =  -75.599011328952443
	CCSD energy         (CC_INFO) =   -0.114796920657132
	Total CCSD energy   (CC_INFO) =  -75.713808249609571

	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     0.4510217798   0.01532421

energy:    0.4510217798
XIA amplitudes: norm=   0.151167649383626 dot=   0.022851658220171
X1 amplitudes:  norm=   0.204968801215249 dot=   0.042012209471616
Norm of Xi:    1.247302074466863
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:40 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 18:29:40 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	Reference           (chkpt)   = 2
	SCF energy          (chkpt)   =  -75.599011328952443
	Reference energy    (CC_INFO) =  -75.599011328952443
	CCSD energy         (CC_INFO) =   -0.114796920657132
	Total CCSD energy   (CC_INFO) =  -75.713808249609571
	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         0.152890705899115    0.000e+00
	   1         0.167042773871737    3.969e-02
	   2         0.174766084816136    1.391e-02
	   3         0.177832360586671    4.559e-03
	   4         0.178505820909338    1.555e-03
	   5         0.178672747259522    6.557e-04
	   6         0.178713748829971    2.558e-04
	   7         0.178712521862838    7.556e-05
	   8         0.178712542787579    2.324e-05
	   9         0.178712373174123    8.590e-06
	  10         0.178712649005030    2.716e-06
	  11         0.178712691575101    8.140e-07
	  12         0.178712689820651    2.184e-07
	  13         0.178712685654451    5.461e-08

	Largest LIA Amplitudes:
	          4   6         0.0570735180
	          2   1        -0.0472831154
	          3   5         0.0332595414
	          4   8        -0.0307603868
	          1   3        -0.0145994271
	          4   7        -0.0122717889
	          1   2         0.0077399557
	          2   3         0.0062962903
	          2   2         0.0058377714
	          2   0        -0.0049961620

	Largest Lia Amplitudes:
	          3   7        -0.0741430441
	          3   9        -0.0407529555
	          2   1        -0.0307914493
	          1   2         0.0212258165
	          1   3         0.0144965324
	          1   0        -0.0114147142
	          2   0         0.0090196537
	          3   8        -0.0087316293
	          1   1        -0.0065975884
	          2   3        -0.0019265501

	Largest LIJAB Amplitudes:
	  4   2   6   0         0.0182139256
	  4   3   7   5         0.0112527049
	  4   3   8   5         0.0105339392
	  4   3   6   5        -0.0105287981
	  4   2   8   0        -0.0095425705
	  3   2   5   1         0.0085208790
	  3   1   5   3         0.0081721231
	  4   2   6   2         0.0074957489
	  3   1   5   0        -0.0070874106
	  4   2   7   1        -0.0063137773

	Largest Lijab Amplitudes:
	  3   2   7   0         0.0227591702
	  3   2   9   0         0.0134165625
	  3   2   7   2        -0.0079182667
	  3   2   7   1         0.0065763821
	  3   1   9   3         0.0057838495
	  3   1   7   3         0.0046532322
	  3   1   7   0         0.0044892408
	  2   1   2   0         0.0044566839
	  3   1   8   3         0.0042783150
	  3   1   8   2         0.0037693522

	Largest LIjAb Amplitudes:
	  4   3   6   7         0.0424488054
	  4   3   6   9         0.0311272627
	  4   3   8   7        -0.0305893398
	  4   3   8   9        -0.0274809450
	  3   2   1   5        -0.0226738472
	  3   1   2   5         0.0171950427
	  3   3   5   7         0.0164083418
	  4   3   7   8        -0.0161605704
	  3   3   5   9         0.0159237461
	  2   3   1   7        -0.0146572986

	Iterations converged.

Norm of Zeta:    0.178712685654451
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:40 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:40 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.599011328952443
	Reference energy    (file100) =  -75.599011328952443
	CCSD energy         (CC_INFO) =   -0.114796920657132
	Total CCSD energy   (CC_INFO) =  -75.713808249609571

	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     0.4510217798   0.01532421
Ro*L+Zeta in CC_GLG, LIA before zeta:    0.0000000000
Ro*L+Zeta in CC_GLG, LIA:    0.0080762045
	Overlaps of onepdm after excited-state parts added.
	<DIA|DIA> =    0.0035780419     <Dia|Dia> =    0.0037937913
	<DAI|DAI> =    0.0080762045     <Dai|Dai> =    0.0091051449
	<Dpq|Dqp> =    0.0245531826

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    1.156363700448993
	IJKL energy                =    0.114776134998291
	IJKA energy                =   -0.106641925525964
	IJAB energy                =   -0.129530083072236
	IBJA energy                =   -0.760013751270967
	CIAB energy                =   -0.016774450079205
	ABCD energy                =    0.078045235070570
	Total two-electron energy  =   -0.820138839879511
	Total EOM CCSD correlation energy        =    0.336224860569482
	CCSD correlation + EOM excitation energy =    0.336224859191277
	Total EOM CCSD energy                    =  -75.262786468382956

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    1.837054561449678
	IJKL energy                =   -6.999866228020633
	IJKA energy                =    0.856490404810763
	IJAB energy                =   -0.129530083072236
	IBJA energy                =    4.710805420409478
	CIAB energy                =   -0.016774450079205
	ABCD energy                =    0.078045235070570
	Total two-electron energy  =   -1.500829700881263
	CCSD correlation energy    =    0.336224860568415
	Total CCSD energy          =  -75.262786468384022

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    1.837054561449678
	IjKl energy                =   -4.104356923177346
	IJKL energy                =   -1.419652073340888
	ijkl energy                =   -1.475857231502399
	IjKa+iJkA energy           =    0.462204552619478
	IJKA energy                =    0.231232597522194
	ijka energy                =    0.163053254669090
	IjAb energy                =   -0.173169763535804
	IJAB energy                =   -0.064680858489483
	ijab energy                =   -0.086468428996739
	IBJA energy                =    0.973463024144331
	ibja energy                =    1.207387321294004
	iBjA+IbJa energy           =    2.724744042920935
	cIaB+CiAb energy           =   -0.015291041561208
	CIAB energy                =   -0.000420258672979
	ciab energy                =   -0.001063149845019
	AbCd energy                =    0.075638234889041
	ABCD energy                =    0.001134809726328
	abcd energy                =    0.001272190455201
	Total two-electron energy  =   -1.500829700881263
	CCSD correlation energy    =    0.336224860568415
	Total CCSD energy          =  -75.262786468384022
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:41 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:41 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 : 'EOM CCSD 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        1.13370262
     2      2          0        0.85997531
     2      3          0        1.09707990
     2      4          0        0.69296905
     2      5          1        0.84204304
     2      6          1        1.27539421
     2      7          1        0.87563660
     2      8          1        0.16008655
     2      9          1        0.28675863
     2     10          1        0.08203196
     3     11          0        0.38979662
     3     12          0        0.45736445
     1     13          0        0.38979662
     1     14          0        0.45736445


 -Atomic bond populations :

           1           2           3

    1   0.9145847  -0.5093649   0.3166744
    2  -0.5093649   7.1328561  -0.5093649
    3   0.3166744  -0.5093649   0.9145847


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.847161        +0.152839
       2            7.305678        +0.694322
       3            0.847161        +0.152839


 --------------------------------------------------------------
                *** 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  =  -4.54780922e-46 C*m  =  -0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   8.47158135e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   0.03934 D  =   1.31220222e-31 C*m  =   0.01547708 a.u.
    |mu|   =   0.03934 D  =   1.31220222e-31 C*m  =   0.01547708 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       -0.46538870     0.00000000   -0.23791741    0.13069659
       2      -21.64161997    -0.00000000   -0.00000000   -0.04742708
       3       -0.46538870     0.00000000    0.23791741    0.13069659


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.14142376           -1.53294955           -1.31090538
       2          -1246.96174093        -1244.42753312        -1246.73559179
       3             -1.14142376           -1.53294955           -1.31090538

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.39192686
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.39192686


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.18700247           -0.20452332            0.01752085
       2             -0.92011898            1.61408882           -0.69396984
       3              0.18700247           -0.20452332            0.01752085

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.39192686
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.39192686


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.31713840
       2            297.47052515
       3              0.31713840


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

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

    Mass-velocity (p^4) term     :   -0.252259234664591
    One-electron Darwin term     :   0.199113295695184
    Total one-electron MVD terms :   -0.053145938969407

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:41 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 18:29:41 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     =  UHF
	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            =       -75.5990113290

	Pre-sorting AA two-particle density...


	Pre-sorting AB two-particle density...


	Beginning AA/AB twopdm transform...
	Sorting AA/AB half-transformed twopdm...
	Finished AA/AB half-transformation...

	Pre-sorting BB two-particle density...


	Beginning BB twopdm transform...
	Sorting BB half-transformed twopdm...
	Finished BB half-transformation...
	Starting final half-transformation...

	Sorting AO-basis twopdm...
	done.
	AA/AB/BB twopdm transformation finished.
	AO-basis twopdm written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:41 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 18:29:41 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                       = EOM CCSD 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     0.182201656919    -0.090293070663
       2        0.000000000000     0.000000000000     0.180586141327
       3        0.000000000000    -0.182201656919    -0.090293070663

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:41 2008

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

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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:41 2008

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