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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:41 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 18:29:41 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 =       0.01 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

    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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	**************************************************
	* 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 18:29:41 2008

user time   =       0.01 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


			**************************
			*                        *
			*         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 18:29:42 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:42 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 18:29:42 2008

user time   =       0.22 seconds =       0.00 minutes
system time =       0.15 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:42 2008


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

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:42 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:42 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  0, B2  1,
	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 =    A2 
	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: B2 
Symmetry of right eigenvector: A2 
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   0.7058890655
SigmaSS, D(norm sigma)=   0.5359256061
SigmaSS, D(norm sigma)=  -0.0849289506
SigmaSS, D(norm sigma)=  -0.8238595081
SigmaSS, D(norm sigma)=   0.8849316600
SigmaSS, D(norm sigma)=  -0.5120688073
SigmaSS, D(norm sigma)=   0.5359256061
SigmaSS, D(norm sigma)=  -0.0849289506
SigmaSS, D(norm sigma)=  -0.8238595081
SigmaSS, D(norm sigma)=   0.8849316600
SigmaSS, D(norm sigma)=   0.2365269478
SigmaSS, D(norm sigma)=  -1.1904645779
SigmaSS, D(norm sigma)=   0.0000000000
Done.


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

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

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

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

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


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

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

    0  (  3) -0.038790561123083  0.004177166353092  0.015453379975281

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

                         0     
                      (  5)    

    0  (  4) -0.008083196017036

	DPD File2: Cme 0
	DPD Parameters:
	------------------
	pnum = 2   qnum = 3   irrep = 1 
	Irreps = 4

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

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

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

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


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

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


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

                         0                  1     
                      (  5)              (  6)    

    0  (  3)  0.984965466165976 -0.167381985586702
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.2640202427
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.1572770595
WabejDS, D(norm sigma)=  -0.0311773251
WnmjeDS, D(norm sigma)=   0.0006970576
WbmfeDS, D(norm sigma)=   0.0081268487
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   0.264020242730976
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.2990811487990
Norm of residual vector 0  after precondition    0.2990811487990
                     1   0.2640202427   2.64e-01    2.99e-01      N
Norm of residual vector af preconditioning    0.0938874246623
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000000000
FSD    , D(norm sigma)=   0.0085919927
WamefSD, D(norm sigma)=   0.4181211076
WmnieSD, D(norm sigma)=  -0.1125645967
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)=   0.7707938424
 Fmj_DD, D(norm sigma)=   2.3717485923
WmnijDD, D(norm sigma)=   0.6467385288
WabefDD, D(norm sigma)=   0.5624285425
WmbejDD, D(norm sigma)=  -2.0328961699
WmnefDD XAF, D(norm sigma)=   0.0181000135
WmnefDD XLI, D(norm sigma)=   0.0008238008
resetting norm
The G Matrix

                0                  1        

    0   0.264020242730976 -0.312554050581422
    1  -0.283212520616641  2.361174326508130
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0708766359430
Norm of residual vector 0  after precondition    0.0708766359430
                     1   0.2226280037  -4.14e-02    7.09e-02      N
Norm of residual vector af preconditioning    0.0233563515172
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.1492916853
FSD    , D(norm sigma)=  -0.0021502078
WamefSD, D(norm sigma)=   0.0167590901
WmnieSD, D(norm sigma)=   0.0380258493
WmaijDS, D(norm sigma)=   0.0055589578
WabejDS, D(norm sigma)=  -0.0019759439
WnmjeDS, D(norm sigma)=   0.0000133630
WbmfeDS, D(norm sigma)=  -0.0000772703
Fbe_FDD , D(norm sigma)=   1.0988865378
 Fmj_DD, D(norm sigma)=   2.0458077906
WmnijDD, D(norm sigma)=   0.5827841930
WabefDD, D(norm sigma)=   0.4261186715
WmbejDD, D(norm sigma)=  -1.6612910116
WmnefDD XAF, D(norm sigma)=   0.0124045824
WmnefDD XLI, D(norm sigma)=   0.0000469958
resetting norm
The G Matrix

                0                  1                  2        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923
    1  -0.283212520616641  2.361174326508130  0.709512145437684
    2  -0.034842924271851  0.709530894094377  1.891288328357536
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0272356737831
Norm of residual vector 0  after precondition    0.0272356737831
                     1   0.2200645480  -2.56e-03    2.72e-02      N
Norm of residual vector af preconditioning    0.0086532609632
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.8287873717
FSD    , D(norm sigma)=   0.0017022682
WamefSD, D(norm sigma)=   0.0456204283
WmnieSD, D(norm sigma)=   0.0563528061
WmaijDS, D(norm sigma)=   0.0281767206
WabejDS, D(norm sigma)=  -0.0077838811
WnmjeDS, D(norm sigma)=   0.0000410393
WbmfeDS, D(norm sigma)=   0.0004331438
Fbe_FDD , D(norm sigma)=   1.0461650378
 Fmj_DD, D(norm sigma)=   1.5555663016
WmnijDD, D(norm sigma)=   0.3674694812
WabefDD, D(norm sigma)=   0.2671925693
WmbejDD, D(norm sigma)=  -1.0315656870
WmnefDD XAF, D(norm sigma)=   0.0019895604
WmnefDD XLI, D(norm sigma)=  -0.0000015008
resetting norm
The G Matrix

                0                  1                  2                  3        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0083634264836
Norm of residual vector 0  after precondition    0.0083634264836
                     1   0.2197395050  -3.25e-04    8.36e-03      N
Norm of residual vector af preconditioning    0.0023466052917
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.5989907579
FSD    , D(norm sigma)=  -0.0018112562
WamefSD, D(norm sigma)=   0.0443372406
WmnieSD, D(norm sigma)=  -0.0431732126
WmaijDS, D(norm sigma)=   0.0215576446
WabejDS, D(norm sigma)=  -0.0058727591
WnmjeDS, D(norm sigma)=   0.0000176274
WbmfeDS, D(norm sigma)=   0.0003676119
Fbe_FDD , D(norm sigma)=   1.2892017564
 Fmj_DD, D(norm sigma)=   1.8149305751
WmnijDD, D(norm sigma)=   0.4629234407
WabefDD, D(norm sigma)=   0.2978670700
WmbejDD, D(norm sigma)=  -1.1894573155
WmnefDD XAF, D(norm sigma)=   0.0008746492
WmnefDD XLI, D(norm sigma)=   0.0000978601
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0043953683562
Norm of residual vector 0  after precondition    0.0043953683562
                     1   0.2196779808  -6.15e-05    4.40e-03      N
Norm of residual vector af preconditioning    0.0006553348728
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.3556237584
FSD    , D(norm sigma)=   0.0041088302
WamefSD, D(norm sigma)=  -0.0226359740
WmnieSD, D(norm sigma)=   0.1154797985
WmaijDS, D(norm sigma)=   0.0207986952
WabejDS, D(norm sigma)=  -0.0002748750
WnmjeDS, D(norm sigma)=   0.0001163207
WbmfeDS, D(norm sigma)=  -0.0000569102
Fbe_FDD , D(norm sigma)=   4.0265753232
 Fmj_DD, D(norm sigma)=   4.2591062519
WmnijDD, D(norm sigma)=   0.6778715945
WabefDD, D(norm sigma)=   0.2878538450
WmbejDD, D(norm sigma)=  -1.0806906677
WmnefDD XAF, D(norm sigma)=   0.0006830931
WmnefDD XLI, D(norm sigma)=   0.0000303885
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994

                5        

    0   0.008515876790226
    1   0.012050327608625
    2   0.161121056465859
    3  -0.401389863105053
    4  -1.036377098244552
    5   3.619900172826967
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0012257531804
Norm of residual vector 0  after precondition    0.0012257531804
                     1   0.2196761079  -1.87e-06    1.23e-03      N
Norm of residual vector af preconditioning    0.0002345424916
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.5216611020
FSD    , D(norm sigma)=   0.0031916194
WamefSD, D(norm sigma)=   0.0282774807
WmnieSD, D(norm sigma)=   0.1119466425
WmaijDS, D(norm sigma)=   0.0308097105
WabejDS, D(norm sigma)=   0.0002984401
WnmjeDS, D(norm sigma)=   0.0002444029
WbmfeDS, D(norm sigma)=  -0.0000282458
Fbe_FDD , D(norm sigma)=   3.4068551675
 Fmj_DD, D(norm sigma)=   4.7462662857
WmnijDD, D(norm sigma)=   0.7749011540
WabefDD, D(norm sigma)=   0.2648027602
WmbejDD, D(norm sigma)=  -0.9752306326
WmnefDD XAF, D(norm sigma)=   0.0006460010
WmnefDD XLI, D(norm sigma)=   0.0000082672
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994
    6  -0.004950273264857  0.081943470474909  0.262275849755979 -0.453489896930150 -0.530682733959568

                5                  6        

    0   0.008515876790226 -0.007361523635336
    1   0.012050327608625  0.080061994418173
    2   0.161121056465859  0.266651884063717
    3  -0.401389863105053 -0.455701562680236
    4  -1.036377098244552 -0.526661548237526
    5   3.619900172826967  2.101543970640646
    6   2.104514099612157  3.344810605042330
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0003925972326
Norm of residual vector 0  after precondition    0.0003925972326
                     1   0.2196775323   1.42e-06    3.93e-04      N
Norm of residual vector af preconditioning    0.0000738255219
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.4760548346
FSD    , D(norm sigma)=   0.0029805309
WamefSD, D(norm sigma)=   0.0241860478
WmnieSD, D(norm sigma)=   0.1168781995
WmaijDS, D(norm sigma)=   0.0188278432
WabejDS, D(norm sigma)=   0.0026991201
WnmjeDS, D(norm sigma)=   0.0000033956
WbmfeDS, D(norm sigma)=  -0.0000870293
Fbe_FDD , D(norm sigma)=   1.2076015236
 Fmj_DD, D(norm sigma)=   4.5482720308
WmnijDD, D(norm sigma)=   0.7982969038
WabefDD, D(norm sigma)=   0.2639114971
WmbejDD, D(norm sigma)=  -1.0963116519
WmnefDD XAF, D(norm sigma)=   0.0010272468
WmnefDD XLI, D(norm sigma)=   0.0001484197
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994
    6  -0.004950273264857  0.081943470474909  0.262275849755979 -0.453489896930150 -0.530682733959568
    7  -0.006259055888342  0.059377962201359  0.061113621836284 -0.030576376964374 -0.017263426173378

                5                  6                  7        

    0   0.008515876790226 -0.007361523635336 -0.012129102066084
    1   0.012050327608625  0.080061994418173  0.060129625145630
    2   0.161121056465859  0.266651884063717  0.059465605230188
    3  -0.401389863105053 -0.455701562680236 -0.030846134506207
    4  -1.036377098244552 -0.526661548237526 -0.015717180202231
    5   3.619900172826967  2.101543970640646  0.210535375024437
    6   2.104514099612157  3.344810605042330  1.108612993521734
    7   0.211277412833797  1.106748228989691  2.725431154563187
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0001378829986
Norm of residual vector 0  after precondition    0.0001378829986
                     1   0.2196772199  -3.12e-07    1.38e-04      N
Norm of residual vector af preconditioning    0.0000282730747
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.4224247120
FSD    , D(norm sigma)=   0.0028315847
WamefSD, D(norm sigma)=   0.0228152347
WmnieSD, D(norm sigma)=   0.0949557681
WmaijDS, D(norm sigma)=   0.0283156196
WabejDS, D(norm sigma)=   0.0003960334
WnmjeDS, D(norm sigma)=   0.0004007156
WbmfeDS, D(norm sigma)=  -0.0001313122
Fbe_FDD , D(norm sigma)=   3.1691576793
 Fmj_DD, D(norm sigma)=   3.2331933595
WmnijDD, D(norm sigma)=   0.4849506384
WabefDD, D(norm sigma)=   0.2782355938
WmbejDD, D(norm sigma)=  -1.1016507986
WmnefDD XAF, D(norm sigma)=   0.0003634953
WmnefDD XLI, D(norm sigma)=   0.0000475279
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994
    6  -0.004950273264857  0.081943470474909  0.262275849755979 -0.453489896930150 -0.530682733959568
    7  -0.006259055888342  0.059377962201359  0.061113621836284 -0.030576376964374 -0.017263426173378
    8  -0.002778297380250  0.054381008425693  0.226073475879639 -0.448347825323916 -0.410792731831619

                5                  6                  7                  8        

    0   0.008515876790226 -0.007361523635336 -0.012129102066084 -0.001467250335961
    1   0.012050327608625  0.080061994418173  0.060129625145630  0.054365077811496
    2   0.161121056465859  0.266651884063717  0.059465605230188  0.227964035185762
    3  -0.401389863105053 -0.455701562680236 -0.030846134506207 -0.445722705291626
    4  -1.036377098244552 -0.526661548237526 -0.015717180202231 -0.408895796626820
    5   3.619900172826967  2.101543970640646  0.210535375024437  1.041186240665403
    6   2.104514099612157  3.344810605042330  1.108612993521734  0.845407536505105
    7   0.211277412833797  1.106748228989691  2.725431154563187 -0.927460829522903
    8   1.036555074951506  0.840349339719305 -0.930917431798490  2.976653292922385
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000423290589
Norm of residual vector 0  after precondition    0.0000423290589
                     1   0.2196771837  -3.62e-08    4.23e-05      N
Norm of residual vector af preconditioning    0.0000106651094
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   0.3647225178
FSD    , D(norm sigma)=   0.0030193668
WamefSD, D(norm sigma)=   0.0329028626
WmnieSD, D(norm sigma)=   0.1119422806
WmaijDS, D(norm sigma)=   0.0114691342
WabejDS, D(norm sigma)=   0.0019380381
WnmjeDS, D(norm sigma)=   0.0000412252
WbmfeDS, D(norm sigma)=  -0.0001022982
Fbe_FDD , D(norm sigma)=   3.7691157945
 Fmj_DD, D(norm sigma)=   2.9049734831
WmnijDD, D(norm sigma)=   0.4778766473
WabefDD, D(norm sigma)=   0.3559048914
WmbejDD, D(norm sigma)=  -1.2216649079
WmnefDD XAF, D(norm sigma)=   0.0008724724
WmnefDD XLI, D(norm sigma)=   0.0000360621
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994
    6  -0.004950273264857  0.081943470474909  0.262275849755979 -0.453489896930150 -0.530682733959568
    7  -0.006259055888342  0.059377962201359  0.061113621836284 -0.030576376964374 -0.017263426173378
    8  -0.002778297380250  0.054381008425693  0.226073475879639 -0.448347825323916 -0.410792731831619
    9  -0.005907428367182  0.085032210301489  0.235631416330590 -0.387722849537905 -0.406026981391311

                5                  6                  7                  8                  9        

    0   0.008515876790226 -0.007361523635336 -0.012129102066084 -0.001467250335961 -0.009591178433824
    1   0.012050327608625  0.080061994418173  0.060129625145630  0.054365077811496  0.085321087102745
    2   0.161121056465859  0.266651884063717  0.059465605230188  0.227964035185762  0.236642527031332
    3  -0.401389863105053 -0.455701562680236 -0.030846134506207 -0.445722705291626 -0.382979425583872
    4  -1.036377098244552 -0.526661548237526 -0.015717180202231 -0.408895796626820 -0.401759120831184
    5   3.619900172826967  2.101543970640646  0.210535375024437  1.041186240665403  1.013990500704785
    6   2.104514099612157  3.344810605042330  1.108612993521734  0.845407536505105  0.970132164018039
    7   0.211277412833797  1.106748228989691  2.725431154563187 -0.927460829522903  0.117544026727773
    8   1.036555074951506  0.840349339719305 -0.930917431798490  2.976653292922385  1.733371721730883
    9   1.014777997131271  0.971860483626514  0.120680197122112  1.729093182091703  3.112212713036626
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000174142342
Norm of residual vector 0  after precondition    0.0000174142342
                     1   0.2196772482   6.45e-08    1.74e-05      N
Norm of residual vector af preconditioning    0.0000035058931
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.4445828276
FSD    , D(norm sigma)=   0.0026928751
WamefSD, D(norm sigma)=   0.0092407454
WmnieSD, D(norm sigma)=   0.0932753910
WmaijDS, D(norm sigma)=   0.0168049973
WabejDS, D(norm sigma)=   0.0024183018
WnmjeDS, D(norm sigma)=   0.0001764395
WbmfeDS, D(norm sigma)=  -0.0001904361
Fbe_FDD , D(norm sigma)=   4.7037116593
 Fmj_DD, D(norm sigma)=   3.8318735643
WmnijDD, D(norm sigma)=   0.7532136998
WabefDD, D(norm sigma)=   0.3759581125
WmbejDD, D(norm sigma)=  -1.1415995826
WmnefDD XAF, D(norm sigma)=   0.0004081457
WmnefDD XLI, D(norm sigma)=   0.0001814604
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994
    6  -0.004950273264857  0.081943470474909  0.262275849755979 -0.453489896930150 -0.530682733959568
    7  -0.006259055888342  0.059377962201359  0.061113621836284 -0.030576376964374 -0.017263426173378
    8  -0.002778297380250  0.054381008425693  0.226073475879639 -0.448347825323916 -0.410792731831619
    9  -0.005907428367182  0.085032210301489  0.235631416330590 -0.387722849537905 -0.406026981391311
   10  -0.009594243408345  0.098446053980098  0.168580272735734 -0.292089623156949 -0.444724456961016

                5                  6                  7                  8                  9        

    0   0.008515876790226 -0.007361523635336 -0.012129102066084 -0.001467250335961 -0.009591178433824
    1   0.012050327608625  0.080061994418173  0.060129625145630  0.054365077811496  0.085321087102745
    2   0.161121056465859  0.266651884063717  0.059465605230188  0.227964035185762  0.236642527031332
    3  -0.401389863105053 -0.455701562680236 -0.030846134506207 -0.445722705291626 -0.382979425583872
    4  -1.036377098244552 -0.526661548237526 -0.015717180202231 -0.408895796626820 -0.401759120831184
    5   3.619900172826967  2.101543970640646  0.210535375024437  1.041186240665403  1.013990500704785
    6   2.104514099612157  3.344810605042330  1.108612993521734  0.845407536505105  0.970132164018039
    7   0.211277412833797  1.106748228989691  2.725431154563187 -0.927460829522903  0.117544026727773
    8   1.036555074951506  0.840349339719305 -0.930917431798490  2.976653292922385  1.733371721730883
    9   1.014777997131271  0.971860483626514  0.120680197122112  1.729093182091703  3.112212713036626
   10   1.274430053125682  1.387416742652771  0.800123961172593  0.242298193328884  1.330547326221438

               10        

    0  -0.010002261458516
    1   0.097055508484823
    2   0.170424186100104
    3  -0.294370869995059
    4  -0.446240830302183
    5   1.274238803123879
    6   1.385971403713717
    7   0.798726284964149
    8   0.242042343308479
    9   1.328994124417848
   10   3.677545568220780
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000063150712
Norm of residual vector 0  after precondition    0.0000063150712
                     1   0.2196772578   9.62e-09    6.32e-06      N
Norm of residual vector af preconditioning    0.0000012250337
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   0.3030278640
FSD    , D(norm sigma)=   0.0013716422
WamefSD, D(norm sigma)=   0.0101198746
WmnieSD, D(norm sigma)=   0.0468509506
WmaijDS, D(norm sigma)=   0.0173897355
WabejDS, D(norm sigma)=  -0.0007913340
WnmjeDS, D(norm sigma)=   0.0001742851
WbmfeDS, D(norm sigma)=  -0.0001141539
Fbe_FDD , D(norm sigma)=   5.5005859964
 Fmj_DD, D(norm sigma)=   6.6079449521
WmnijDD, D(norm sigma)=   1.1911251928
WabefDD, D(norm sigma)=   0.3571532626
WmbejDD, D(norm sigma)=  -1.1847535243
WmnefDD XAF, D(norm sigma)=   0.0002863300
WmnefDD XLI, D(norm sigma)=   0.0000570110
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.264020242730976 -0.312554050581422 -0.039980350266923  0.002836785783773 -0.007969396052242
    1  -0.283212520616641  2.361174326508130  0.709512145437684 -0.050190355723023  0.034071804390825
    2  -0.034842924271851  0.709530894094377  1.891288328357536 -0.650280157764436  0.089099852999654
    3  -0.001594162680526 -0.051082243644461 -0.667009281372147  1.804702246704042  0.381608931616929
    4  -0.001175910564321  0.035049664278251  0.076777973088000  0.390908926707486  1.505558521960909
    5   0.001567434953629  0.015153121425862  0.158740408872670 -0.401396911941236 -1.040031744656994
    6  -0.004950273264857  0.081943470474909  0.262275849755979 -0.453489896930150 -0.530682733959568
    7  -0.006259055888342  0.059377962201359  0.061113621836284 -0.030576376964374 -0.017263426173378
    8  -0.002778297380250  0.054381008425693  0.226073475879639 -0.448347825323916 -0.410792731831619
    9  -0.005907428367182  0.085032210301489  0.235631416330590 -0.387722849537905 -0.406026981391311
   10  -0.009594243408345  0.098446053980098  0.168580272735734 -0.292089623156949 -0.444724456961016
   11   0.010547506054234 -0.094490020983104 -0.125376625555642  0.258924591756259  0.483448506039506

                5                  6                  7                  8                  9        

    0   0.008515876790226 -0.007361523635336 -0.012129102066084 -0.001467250335961 -0.009591178433824
    1   0.012050327608625  0.080061994418173  0.060129625145630  0.054365077811496  0.085321087102745
    2   0.161121056465859  0.266651884063717  0.059465605230188  0.227964035185762  0.236642527031332
    3  -0.401389863105053 -0.455701562680236 -0.030846134506207 -0.445722705291626 -0.382979425583872
    4  -1.036377098244552 -0.526661548237526 -0.015717180202231 -0.408895796626820 -0.401759120831184
    5   3.619900172826967  2.101543970640646  0.210535375024437  1.041186240665403  1.013990500704785
    6   2.104514099612157  3.344810605042330  1.108612993521734  0.845407536505105  0.970132164018039
    7   0.211277412833797  1.106748228989691  2.725431154563187 -0.927460829522903  0.117544026727773
    8   1.036555074951506  0.840349339719305 -0.930917431798490  2.976653292922385  1.733371721730883
    9   1.014777997131271  0.971860483626514  0.120680197122112  1.729093182091703  3.112212713036626
   10   1.274430053125682  1.387416742652771  0.800123961172593  0.242298193328884  1.330547326221438
   11  -1.548723383943581 -1.857684260799724 -1.463433819405840  0.445693240084051 -0.279238377830278

               10                 11        

    0  -0.010002261458516  0.011004531808184
    1   0.097055508484823 -0.094936203081162
    2   0.170424186100104 -0.126449243237256
    3  -0.294370869995059  0.262672477200334
    4  -0.446240830302183  0.485286798339958
    5   1.274238803123879 -1.552392830513609
    6   1.385971403713717 -1.861272792978622
    7   0.798726284964149 -1.466472574624627
    8   0.242042343308479  0.448392713912967
    9   1.328994124417848 -0.276487358341126
   10   3.677545568220780 -2.583633005239310
   11  -2.583304224627713  4.980273158514077
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000023202795
Norm of residual vector 0  after precondition    0.0000023202795
                     1   0.2196772575  -3.50e-10    2.32e-06      N
Norm of residual vector af preconditioning    0.0000004572993
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9879902  -0.0129255   0.0683294  -0.0621922   0.0539494  -0.0208828   0.0916984   0.0194178  -0.0342875   0.0851561
    2   0.1460391   0.0285666  -0.1613920   0.2086734  -0.2190784   0.1194413  -0.5414499  -0.1592411   0.2846220  -0.6599798
    3  -0.0477430  -0.0946239   0.4294990  -0.4336642   0.3597527  -0.0841682   0.3200626  -0.0588573   0.2626249  -0.5390987
    4  -0.0154751  -0.1016866   0.4678244  -0.3032753   0.1878145  -0.1310991  -0.7344985   0.0514576  -0.1784128   0.2176130
    5   0.0052399   0.2457917  -0.5677021  -0.1415213   0.4741710  -0.5152337  -0.1180207   0.1610892  -0.1287564  -0.1549137
    6   0.0011577   0.2524890  -0.2642325  -0.3619562   0.2236127   0.3126215  -0.1693495  -0.1936849   0.4202135   0.3339644
    7  -0.0004549  -0.4117993   0.0673493   0.4436003   0.2300071  -0.3248389  -0.0779501   0.3606033   0.3629097   0.1211751
    8   0.0001444   0.4420747   0.1153407  -0.1238697  -0.1963012   0.1886825   0.0215669   0.7130169   0.0915805  -0.0986580
    9   0.0000596   0.5214438   0.2686239   0.0922318  -0.2371039  -0.4408232  -0.0303017  -0.0178772  -0.0946484  -0.0038822
   10  -0.0000225  -0.4084415  -0.2490506  -0.3415607  -0.1585799   0.1461649  -0.0588888   0.3309698  -0.4433730  -0.1798385
   11   0.0000060   0.2106960   0.1362875   0.3510568   0.4351819   0.2775562  -0.0077956  -0.1886728  -0.5185313  -0.1638181
   12   0.0000017   0.0861926   0.0570221   0.2469215   0.3838886   0.4049448  -0.0538432   0.3475683   0.0967014   0.0071911

          11          12

    1   0.0001978  -0.0023537
    2  -0.0174009   0.0258858
    3  -0.0739654   0.0568221
    4   0.1256497  -0.1004618
    5   0.1119161  -0.1425666
    6  -0.2336636   0.4157704
    7  -0.0744803   0.4352245
    8   0.3645542   0.2024770
    9  -0.6072291   0.1351207
   10  -0.4375250   0.2575221
   11   0.1053127   0.4467390
   12  -0.4490228  -0.5274888
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9879902   0.0155638  -0.0690074   0.0712690   0.0444155   0.0863516  -0.0344292  -0.0350431   0.0853779   0.0015019
    2   0.1460390  -0.0333701   0.1645410  -0.2470469  -0.2080271  -0.5025750   0.2415594   0.2930955  -0.6616780   0.0022233
    3  -0.0477430   0.1114086  -0.4331075   0.5012123   0.2572193   0.3168766  -0.0306155   0.2684938  -0.5406633   0.0422021
    4  -0.0154751   0.1203420  -0.4705610   0.3222745   0.1643209  -0.7305547   0.0938699  -0.1891142   0.2182637  -0.0804133
    5   0.0052399  -0.2828613   0.5492342   0.2345593   0.6435173  -0.1782390  -0.2081489  -0.1415043  -0.1543820  -0.0409858
    6   0.0011574  -0.2638194   0.2480220   0.4572760  -0.1007770  -0.0922540   0.3094524   0.4221235   0.3299298  -0.0046709
    7  -0.0004553   0.4518535  -0.0093585  -0.3450013   0.4119068  -0.1395994  -0.3165466   0.2917886   0.1132492  -0.2349949
    8   0.0001440  -0.4311976  -0.1437488   0.0790598  -0.3181122  -0.0514645  -0.5230420  -0.0477222  -0.1088194  -0.6139855
    9   0.0000597  -0.5268695  -0.3186210  -0.2581804   0.1505219  -0.1147846  -0.2324171  -0.0361660   0.0018821   0.6089237
   10  -0.0000220   0.3675973   0.2528911   0.3162586  -0.3094549  -0.1112839  -0.2965828  -0.4665216  -0.1766147   0.2984587
   11   0.0000049  -0.1389851  -0.0987772  -0.1508029   0.2191725   0.1336587   0.5252374  -0.5481184  -0.1624385  -0.3130134

          11

    1  -0.0025445
    2   0.0319451
    3   0.0807431
    4  -0.1394624
    5  -0.1801590
    6   0.5028949
    7   0.4859885
    8   0.1268525
    9   0.3062130
   10   0.3990814
   11   0.4270066
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9879902   0.9879902  -0.0129255   0.0683294  -0.0621922   0.0539494  -0.0208828   0.0916984   0.0194178  -0.0342875
    2   0.1460391   0.1460390   0.0285666  -0.1613920   0.2086734  -0.2190784   0.1194413  -0.5414499  -0.1592411   0.2846220
    3  -0.0477430  -0.0477430  -0.0946239   0.4294990  -0.4336642   0.3597527  -0.0841682   0.3200626  -0.0588573   0.2626249
    4  -0.0154751  -0.0154751  -0.1016866   0.4678244  -0.3032753   0.1878145  -0.1310991  -0.7344985   0.0514576  -0.1784128
    5   0.0052399   0.0052399   0.2457917  -0.5677021  -0.1415213   0.4741710  -0.5152337  -0.1180207   0.1610892  -0.1287564
    6   0.0011577   0.0011574   0.2524890  -0.2642325  -0.3619562   0.2236127   0.3126215  -0.1693495  -0.1936849   0.4202135
    7  -0.0004549  -0.0004553  -0.4117993   0.0673493   0.4436003   0.2300071  -0.3248389  -0.0779501   0.3606033   0.3629097
    8   0.0001444   0.0001440   0.4420747   0.1153407  -0.1238697  -0.1963012   0.1886825   0.0215669   0.7130169   0.0915805
    9   0.0000596   0.0000597   0.5214438   0.2686239   0.0922318  -0.2371039  -0.4408232  -0.0303017  -0.0178772  -0.0946484
   10  -0.0000225  -0.0000220  -0.4084415  -0.2490506  -0.3415607  -0.1585799   0.1461649  -0.0588888   0.3309698  -0.4433730
   11   0.0000060   0.0000049   0.2106960   0.1362875   0.3510568   0.4351819   0.2775562  -0.0077956  -0.1886728  -0.5185313
   12   0.0000017   0.0000000   0.0861926   0.0570221   0.2469215   0.3838886   0.4049448  -0.0538432   0.3475683   0.0967014

          11          12          13          14          15          16          17          18          19          20

    1   0.0851561   0.0001978  -0.0023537   0.0155638  -0.0690074   0.0712690   0.0444155   0.0863516  -0.0344292  -0.0350431
    2  -0.6599798  -0.0174009   0.0258858  -0.0333701   0.1645410  -0.2470469  -0.2080271  -0.5025750   0.2415594   0.2930955
    3  -0.5390987  -0.0739654   0.0568221   0.1114086  -0.4331075   0.5012123   0.2572193   0.3168766  -0.0306155   0.2684938
    4   0.2176130   0.1256497  -0.1004618   0.1203420  -0.4705610   0.3222745   0.1643209  -0.7305547   0.0938699  -0.1891142
    5  -0.1549137   0.1119161  -0.1425666  -0.2828613   0.5492342   0.2345593   0.6435173  -0.1782390  -0.2081489  -0.1415043
    6   0.3339644  -0.2336636   0.4157704  -0.2638194   0.2480220   0.4572760  -0.1007770  -0.0922540   0.3094524   0.4221235
    7   0.1211751  -0.0744803   0.4352245   0.4518535  -0.0093585  -0.3450013   0.4119068  -0.1395994  -0.3165466   0.2917886
    8  -0.0986580   0.3645542   0.2024770  -0.4311976  -0.1437488   0.0790598  -0.3181122  -0.0514645  -0.5230420  -0.0477222
    9  -0.0038822  -0.6072291   0.1351207  -0.5268695  -0.3186210  -0.2581804   0.1505219  -0.1147846  -0.2324171  -0.0361660
   10  -0.1798385  -0.4375250   0.2575221   0.3675973   0.2528911   0.3162586  -0.3094549  -0.1112839  -0.2965828  -0.4665216
   11  -0.1638181   0.1053127   0.4467390  -0.1389851  -0.0987772  -0.1508029   0.2191725   0.1336587   0.5252374  -0.5481184
   12   0.0071911  -0.4490228  -0.5274888   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0853779   0.0015019  -0.0025445
    2  -0.6616780   0.0022233   0.0319451
    3  -0.5406633   0.0422021   0.0807431
    4   0.2182637  -0.0804133  -0.1394624
    5  -0.1543820  -0.0409858  -0.1801590
    6   0.3299298  -0.0046709   0.5028949
    7   0.1132492  -0.2349949   0.4859885
    8  -0.1088194  -0.6139855   0.1268525
    9   0.0018821   0.6089237   0.3062130
   10  -0.1766147   0.2984587   0.3990814
   11  -0.1624385  -0.3130134   0.4270066
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.219677257468181  0.000152864085951
    1   0.000000000012846  1.449532117773557
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000023203111
Norm of residual vector 0  after precondition    0.0000023203111
                     1   0.2196772575  -2.19e-15    2.32e-06      N
Norm of residual vector af preconditioning    0.0000004572997
Iter=14   L=3   resetting norm
SigmaSS, D(norm sigma)=   0.3989329303
FSD    , D(norm sigma)=   0.0026408252
WamefSD, D(norm sigma)=   0.0399080556
WmnieSD, D(norm sigma)=   0.1222828055
WmaijDS, D(norm sigma)=   0.0124364565
WabejDS, D(norm sigma)=   0.0011371238
WnmjeDS, D(norm sigma)=   0.0000077746
WbmfeDS, D(norm sigma)=  -0.0000676220
Fbe_FDD , D(norm sigma)=   1.8435118728
 Fmj_DD, D(norm sigma)=   3.9285246359
WmnijDD, D(norm sigma)=   0.7531082633
WabefDD, D(norm sigma)=   0.2586818552
WmbejDD, D(norm sigma)=  -1.1068703041
WmnefDD XAF, D(norm sigma)=   0.0012933664
WmnefDD XLI, D(norm sigma)=   0.0001068118
resetting norm
The G Matrix

                0                  1                  2        

    0   0.219677257468181  0.000152864085951 -0.001109834638866
    1   0.000000000012846  1.449532117773557 -0.956434451559730
    2   0.000001295176568 -0.950055183491127  2.628706521623385
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000007966747
Norm of residual vector 0  after precondition    0.0000007966747
                     1   0.2196772582   7.68e-10    7.97e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3

    1   1.0000000   0.0005801   0.0003548
    2  -0.0000006  -0.8741964   0.4880579
    3  -0.0000008  -0.4855721  -0.8728112
alpha_old

           1           2

    1  -1.0000000  -0.0001243
    2   0.0000000  -1.0000000
alpha_tot

           1           2           3

    1   1.0000000   0.0005801   0.0003548
    2  -0.0000006  -0.8741964   0.4880579
    3  -0.0000008  -0.4855721  -0.8728112

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.4941309914
<R|R> =   1.0000000000000004
EOM CCSD R0 for root 0 =   0.00000000000

Final Energetic Summary for Converged Roots of Irrep B2 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1      5.978    48213.6   0.2196772582   -75.4941309914

Largest components of excited wave function #1:
	RIA alpha
	          3   6        -0.0356947685
	          3   8         0.0143476983
	          4   5        -0.0108934361
	          3   7         0.0004337221
	Ria beta
	          3   5         0.9715569672
	          3   6        -0.1753113355
	RIJAB alpha
	  3   2   6   0        -0.0010484475
	  4   3   7   6         0.0009968732
	  4   3   8   6         0.0008081162
	  2   1   6   5         0.0006808236
	  3   2   6   2        -0.0006456508
	Rijab beta
	  3   2   6   1        -0.0253120670
	  2   1   7   5         0.0212904327
	  3   1   5   2         0.0196073486
	  3   1   5   0        -0.0173594431
	  3   2   6   0        -0.0169955161
	RIjAb alpha,beta
	  3   3   5   6         0.0572383990
	  2   3   0   5        -0.0408059727
	  2   1   6   5         0.0378727884
	  4   3   6   6         0.0366065022
	  2   3   1   6        -0.0362771239

	Total # of sigma evaluations: 13
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 2008

user time   =       0.18 seconds =       0.00 minutes
system time =       0.16 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 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   1     1         No       0.2196772582   0.0000000000
	Labels for eigenvector 1:
	LIA 1 0, Lia 1 0, LIJAB 1 0, Lijab 1 0, LIjAb 1 0, 2LIjAb - LIjbA 1 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B2 
	Symmetry of left-hand eigenvector: A2 
	Initial overlap of initial guess <L|R> =    1.0000000000
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         1.000000000000000    0.000e+00
	   1         0.995465779799076    1.521e-02
	   2         0.993946706820795    5.476e-03
	   3         0.993349276283005    2.161e-03
	   4         0.993129739711504    7.852e-04
	   5         0.993123528893953    1.940e-04
	   6         0.993128676569542    6.780e-05
	   7         0.993131689824975    2.226e-05
	   8         0.993131481384946    5.917e-06
	   9         0.993131231628165    2.123e-06
	  10         0.993131180121729    9.043e-07
	  11         0.993131209190785    2.702e-07
	  12         0.993131211916992    8.031e-08

	Initial  <L|R>  =        0.9928103007
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9735793168
	L2 * R2 =        0.0264206832
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.000323235195154

	Largest LIA Amplitudes:
	          3   5        -0.0371643017
	          3   0         0.0148427896
	          4   6        -0.0123996392
	          3   0         0.0008517402

	Largest Lia Amplitudes:
	          3   7         0.9688919154
	          3   8        -0.1743792021

	Largest LIJAB Amplitudes:
	  4   3   7   6         0.0012907055
	  4   3   8   6         0.0011268778
	  3   2   6   0        -0.0010842131
	  3   2   7   1         0.0007381018
	  3   2   6   2        -0.0007283853
	  3   2   8   1         0.0006972852
	  2   1   6   5         0.0006804372
	  3   2   6   1         0.0006054998
	  3   2   7   0        -0.0005940328
	  3   1   6   3         0.0005694413

	Largest Lijab Amplitudes:
	  3   2   6   1        -0.0317030399
	  2   1   7   5         0.0227559084
	  3   1   5   2         0.0217359584
	  3   2   6   0        -0.0215684675
	  3   1   5   0        -0.0198687370
	  3   2   5   0         0.0158140910
	  3   1   6   3         0.0139953368
	  2   1   9   5         0.0119581126
	  3   1   6   0        -0.0111939985
	  2   1   8   5        -0.0089019183

	Largest LIjAb Amplitudes:
	  3   3   5   6         0.0612874480
	  2   3   0   5        -0.0467370528
	  4   3   6   6         0.0427734327
	  2   3   1   6        -0.0411444386
	  4   3   6   5        -0.0395481363
	  2   1   6   5         0.0385713177
	  3   3   5   5        -0.0373075280
	  2   3   0   6         0.0298742672
	  4   3   8   6        -0.0294214578
	  2   3   2   5        -0.0290268220

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 2008

user time   =       0.07 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 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     1A2     0.2196772582   0.00000000

energy:    0.2196772582
XIA amplitudes: norm=   0.109283440536803 dot=   0.011942870375561
X1 amplitudes:  norm=   0.126232202924764 dot=   0.015934569055239
Norm of Xi:    1.267014994517900
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 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         0.124247509651088    0.000e+00
	   1         0.163427381197803    5.778e-02
	   2         0.179661822338452    1.927e-02
	   3         0.185372923941344    6.487e-03
	   4         0.186829141735477    2.016e-03
	   5         0.186987610742150    6.050e-04
	   6         0.187061738862014    2.889e-04
	   7         0.187065204700323    9.443e-05
	   8         0.187066247813103    2.517e-05
	   9         0.187066273930517    6.158e-06
	  10         0.187066271117105    1.796e-06
	  11         0.187066295416539    4.530e-07
	  12         0.187066295754115    9.212e-08

	Largest LIA Amplitudes:
	          2   0        -0.0595019559
	          3   5        -0.0504868574
	          4   6        -0.0500054495
	          2   2        -0.0322347249
	          4   8         0.0317631925
	          2   1         0.0257294302
	          1   0        -0.0245484571
	          1   2        -0.0243536868
	          4   7        -0.0175429463
	          2   3        -0.0077317099

	Largest Lia Amplitudes:
	          1   2         0.0241850252
	          1   0        -0.0235217491
	          2   0         0.0183972456
	          2   2        -0.0067571411
	          2   3         0.0058936823
	          1   1        -0.0055982171
	          2   1         0.0041723736
	          1   3        -0.0037334280
	          3   7        -0.0033229520
	          3   8        -0.0013058166

	Largest LIJAB Amplitudes:
	  3   2   5   1         0.0222228008
	  4   3   6   5        -0.0210972429
	  4   2   6   1         0.0196475839
	  4   3   8   5         0.0145612412
	  4   2   8   1        -0.0137110232
	  3   2   5   0        -0.0131396712
	  4   3   7   5         0.0130873100
	  4   2   6   0        -0.0114117081
	  4   2   7   1        -0.0106903315
	  3   1   5   3         0.0103342644

	Largest Lijab Amplitudes:
	  2   1   3   1        -0.0091849101
	  2   1   1   0        -0.0082004201
	  2   1   3   0        -0.0059451967
	  3   2   7   1         0.0059429847
	  2   1   2   1        -0.0053160312
	  3   2   7   0         0.0049751057
	  3   2   9   1         0.0043764549
	  3   1   7   0         0.0037266272
	  3   2   9   0         0.0033528503
	  2   1   8   7        -0.0028465992

	Largest LIjAb Amplitudes:
	  2   2   1   1        -0.0423254281
	  3   2   5   1         0.0314395421
	  4   2   6   1         0.0290607805
	  4   2   6   0         0.0252729503
	  2   2   0   0         0.0232022697
	  4   2   8   1        -0.0209838823
	  2   2   6   7        -0.0205312562
	  2   2   0   1         0.0202985785
	  4   1   6   0         0.0201715839
	  3   1   5   0         0.0199679026

	Iterations converged.

Norm of Zeta:    0.187066295754115
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:43 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     1A2     0.2196772582   0.00000000
Ro*L+Zeta in CC_GLG, LIA before zeta:    0.0000000000
Ro*L+Zeta in CC_GLG, LIA:    0.0128651837
	Overlaps of onepdm after excited-state parts added.
	<DIA|DIA> =    0.0137386367     <Dia|Dia> =    0.0015789339
	<DAI|DAI> =    0.0128651837     <Dai|Dai> =    0.0016332402
	<Dpq|Dqp> =    0.0298159945

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.975003907864254
	IJKL energy                =    0.036116952391141
	IJKA energy                =    0.018592373965749
	IJAB energy                =   -0.140130300988376
	IBJA energy                =   -0.702375208152247
	CIAB energy                =   -0.113163423731185
	ABCD energy                =    0.030836039396944
	Total two-electron energy  =   -0.870123567117974
	Total EOM CCSD correlation energy        =    0.104880340746280
	CCSD correlation + EOM excitation energy =    0.104880337579506
	Total EOM CCSD energy                    =  -75.494130988206166

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.305604326747580
	IJKL energy                =   -6.016673842960057
	IJKA energy                =   -0.556663081587462
	IJAB energy                =   -0.140130300988376
	IBJA energy                =    6.595070623870102
	CIAB energy                =   -0.113163423731185
	ABCD energy                =    0.030836039396944
	Total two-electron energy  =   -0.200723986000033
	CCSD correlation energy    =    0.104880340747547
	Total CCSD energy          =  -75.494130988204901

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.305604326747580
	IjKl energy                =   -3.813714245390250
	IJKL energy                =   -0.145876109448638
	ijkl energy                =   -2.057083488121168
	IjKa+iJkA energy           =   -0.265296712844920
	IJKA energy                =   -0.305579522848182
	ijka energy                =    0.014213154105639
	IjAb energy                =   -0.109193236523036
	IJAB energy                =   -0.019826542790650
	ijab energy                =   -0.214024771482109
	IBJA energy                =    0.118306256539908
	ibja energy                =    2.533407605044776
	iBjA+IbJa energy           =    4.146271012092838
	cIaB+CiAb energy           =   -0.103496277465179
	CIAB energy                =    0.001323191167061
	ciab energy                =   -0.010990337433067
	AbCd energy                =    0.027728121395703
	ABCD energy                =    0.001355240492904
	abcd energy                =    0.001752677508337
	Total two-electron energy  =   -0.200723986000032
	CCSD correlation energy    =    0.104880340747548
	Total CCSD energy          =  -75.494130988204901
******************************************************************************
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******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '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        1.13288735
     2      2          0        0.86122547
     2      3          0        1.01060459
     2      4          0        0.93684367
     2      5          1        1.47822902
     2      6          1        0.56315190
     2      7          1        1.19487091
     2      8          1        0.51719806
     2      9          1        0.13270289
     2     10          1        0.41827278
     3     11          0        0.34740471
     3     12          0        0.02960198
     1     13          0        0.34740471
     1     14          0        0.02960198


 -Atomic bond populations :

           1           2           3

    1   0.1972354   0.1571707  -0.0014255
    2   0.1571707   6.7115836   0.1571707
    3  -0.0014255   0.1571707   0.1972354


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.377007        +0.622993
       2            8.245987        -0.245987
       3            0.377007        +0.622993


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

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

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

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   3.93116471e-45 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   4.50052759e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   3.90385 D  =   1.30218383e-29 C*m  =   1.53589155 a.u.
    |mu|   =   3.90385 D  =   1.30218383e-29 C*m  =   1.53589155 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       -0.34792438    -0.00000000   -0.12882312    0.12177244
       2      -21.81929473    -0.00000000   -0.00000000   -0.29600145
       3       -0.34792438     0.00000000    0.12882312    0.12177244


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -0.91982293           -1.33086165           -1.30572896
       2          -1237.39784206        -1245.07299872        -1240.29511403
       3             -0.91982293           -1.33086165           -1.30572896

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.34254171
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.34254171


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.26564825           -0.14539047           -0.12025778
       2              3.52414288           -4.15101378            0.62687091
       3              0.26564825           -0.14539047           -0.12025778

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.34254171
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.34254171


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.28301040
       2            296.24830184
       3              0.28301040


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

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

    Mass-velocity (p^4) term     :   -0.250958852923313
    One-electron Darwin term     :   0.198289703351170
    Total one-electron MVD terms :   -0.052669149572144

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

	Input Parameters:
	-----------------
	Wavefunction           =  EOM_CCSD
	Reference orbitals     =  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.
******************************************************************************
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******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 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     0.041665531073    -0.081048697314
       2        0.000000000000     0.000000000000     0.162097394629
       3        0.000000000000    -0.041665531073    -0.081048697314

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:44 2008

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

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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:44 2008

Total PSI3 wall time          3 seconds =       0.05 minutes
******************************************************************************