******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:46 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 RHF 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

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

  I think the multiplicity is 1.
  If this is wrong, please specify the MULTP keyword

  label        = EOM CCSD gradient
  wfn          = EOM_CCSD
  reference    = RHF
  multiplicity = 1
  charge       = 0
  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     1     1   
  SOCC:              0     0     0     0   

  reading integrals in the IWL format from files 33,35,36,37
  wrote 1073 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -70.4651094230    7.911228e+01    0.000000e+00    0.000000e+00
    2       -72.1792770760    1.714168e+00    2.551759e-01    1.682491e+00
    3       -75.6155044332    3.436227e+00    2.224568e-01    8.880737e-01
    4       -75.9882842194    3.727798e-01    1.753141e-02    3.064702e-01
    5       -75.9978784811    9.594262e-03    4.342993e-03    4.845424e-02
    6       -75.9982214704    3.429893e-04    1.297589e-03    1.114202e-02
    7       -75.9982367292    1.525887e-05    2.327647e-04    1.929674e-03
    8       -75.9982373449    6.156854e-07    4.635843e-05    3.196635e-04
    9       -75.9982373755    3.060492e-08    9.041342e-06    9.101227e-05
   10       -75.9982373763    7.491820e-10    1.919222e-06    8.762358e-06
   11       -75.9982373763    3.572609e-11    4.041105e-07    1.951088e-06
   12       -75.9982373763    1.250555e-12    8.829930e-08    3.941813e-07
   13       -75.9982373763    2.842171e-14    1.161208e-08    4.611994e-08
   14       -75.9982373763   -1.421085e-14    9.490302e-10    3.815937e-09
   15       -75.9982373763    1.421085e-14    1.249029e-10    6.413047e-10
   16       -75.9982373763   -1.421085e-14    2.265069e-11    2.390918e-10

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.575249     2A1     -1.337913     1B2     -0.670935  
   3A1     -0.571230     1B1     -0.506342  


  Unoccupied orbitals
   4A1      0.198874     2B2      0.286140     2B1      0.863657  
   5A1      0.905736     3B2      0.920725     4B2      1.159000  
   6A1      1.179815     7A1      1.683365     8A1     43.310472  


      * SCF total energy   =     -75.998237376296
        kinetic energy     =      75.854506587236
        nuc. attr. energy  =    -197.821976659782
        elec. rep. energy  =      45.969232696250
        potential energy   =    -151.852743963532
        virial theorem     =       1.998108761545
        wavefunction norm  =       1.000000000000
******************************************************************************
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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   =	RHF
	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	    1	    0	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.64716688815186
	SCF energy          (chkpt) =    -75.99823737629569

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


	Input parameters:
	-----------------
	Wave function   =	EOM_CCSD
	Reference wfn   =	RHF
	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	    1	    0	    1	    0
	 B2 	   4	    0	    1	    0	    3	    0

	Nuclear Rep. energy (chkpt) =      8.64716688815186
	SCF energy          (chkpt) =    -75.99823737629569

	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) /      0.000 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.000 (MW) /      0.001 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.001 (MW) /      0.007 (MB)
	Total:                                     0.002 (MW) /      0.018 (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 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: B(+) <ab|cd> nbuckets = 1
	Sorting File: C <ia|jb> nbuckets = 1
	Sorting File: D <ij|ab> nbuckets = 1
	Sorting File: E <ai|jk> nbuckets = 1
	Sorting File: F <ia|bc> nbuckets = 1
	Sorting File: F <ai|bc> nbuckets = 1
	One-electron energy          =   -121.96747007254542
	Two-electron (AA) energy     =     14.22169875635853
	Two-electron (BB) energy     =     14.22169875635853
	Two-electron (AB) energy     =     23.10036705173933
	Two-electron energy          =     37.32206580809786
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -75.99823737629571
******************************************************************************
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system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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			**************************
			*                        *
			*        CCENERGY        *
			*                        *
			**************************

	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.998237376295691
	Reference energy    (file100) =  -75.998237376295705

	Input parameters:
	-----------------
	Wave function   =    EOM_CCSD
	Reference wfn   =      RHF
	Memory (Mbytes) =  256.0
	Maxiter         =     50
	Convergence     = 1.0e-07
	Restart         =     Yes
	DIIS            =     Yes
	AO Basis        =     NONE
	ABCD            =     NEW
	Cache Level     =    2
	Cache Type      =     LOW
	Print Level     =    0
	Num. of threads =     1
	# Amps to Print =    10
	Print MP2 Amps? =    No
	Analyze T2 Amps =    No
	Print Pair Ener =    No
	Local CC        =     No

	            Solving CC Amplitude Equations
	            ------------------------------
  Iter             Energy              RMS        T1Diag      D1Diag    New D1Diag
  ----     ---------------------    ---------   ----------  ----------  ----------
     0        -0.145040822042186    0.000e+00    0.000000    0.000000    0.000000
     1        -0.146520464947075    3.332e-02    0.006269    0.012458    0.012458
     2        -0.150956156898088    1.282e-02    0.007074    0.013723    0.013723
     3        -0.151851171530251    3.894e-03    0.007755    0.014590    0.014590
     4        -0.151900625065775    8.321e-04    0.007763    0.014442    0.014442
     5        -0.151921497603427    2.190e-04    0.007783    0.014420    0.014420
     6        -0.151918722158298    6.144e-05    0.007791    0.014423    0.014423
     7        -0.151917819819861    1.491e-05    0.007794    0.014422    0.014422
     8        -0.151917913320491    3.893e-06    0.007794    0.014422    0.014422
     9        -0.151917790658378    1.013e-06    0.007794    0.014422    0.014422
    10        -0.151917814022381    1.708e-07    0.007794    0.014422    0.014422
    11        -0.151917810348040    4.031e-08    0.007794    0.014422    0.014422

	Iterations converged.


	Largest TIA Amplitudes:
	          3   5        -0.0144215113
	          2   0        -0.0120584947
	          4   6         0.0091639294
	          4   7        -0.0080250409
	          1   1         0.0061025933
	          2   3         0.0056314251
	          4   8        -0.0046792319
	          1   0        -0.0027618322
	          2   1        -0.0019499646
	          1   3         0.0017284732

	Largest TIjAb Amplitudes:
	  3   3   5   5        -0.0570727316
	  4   4   6   6        -0.0553178163
	  2   2   1   1        -0.0464759335
	  4   4   6   8        -0.0356413404
	  4   4   8   6        -0.0356413404
	  2   3   1   5        -0.0351713155
	  3   2   5   1        -0.0351713155
	  4   4   8   8        -0.0339938947
	  2   4   0   6         0.0300239094
	  4   2   6   0         0.0300239094

	SCF energy       (chkpt)   =  -75.998237376295691
	Reference energy (file100) =  -75.998237376295705
	MP2 correlation energy     =   -0.145040822042186
      * MP2 total energy           =  -76.143278198337896
	CCSD correlation energy    =   -0.151917810348040
      * CCSD total energy          =  -76.150155186643744

******************************************************************************
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system time =       0.05 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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			**************************
			*                        *
			*         CCHBAR         *
			*                        *
			**************************

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

	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.998237376295691
	Reference energy    (file100) =  -75.998237376295705
	CCSD energy         (file100) =   -0.151917810348040

	Input parameters:
	-----------------
	Reference wfn   =     RHF
	Reference EOM wfn=     RHF
	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 =    B2 
	Guess vectors taken from    = SINGLES
	Restart EOM CC3             = NO
	Collapse with last vector   = YES



Fae   dot Fae   total 1883.4699490595
Fmi   dot Fmi   total  427.7079389598
Fme   dot Fme   total    0.0001429379
WMBIJ dot WMBIJ total    0.0000000000
Wmbij dot Wmbij total    0.0000000000
WMbIj dot WMbIj total    3.1517689647
WmBiJ dot WmBiJ total    0.0000000000
Symmetry of ground state: A1 
Symmetry of excited state: B2 
Symmetry of right eigenvector: B2 
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.3144320825
SigmaSS, D(norm sigma)=   0.5660184259
SigmaSS, D(norm sigma)=  -1.2869967889
SigmaSS, D(norm sigma)=   0.5477448904
SigmaSS, D(norm sigma)=  -0.5385358698
SigmaSS, D(norm sigma)=   0.5880464933
SigmaSS, D(norm sigma)=  -0.6083249290
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.8344460668
SigmaSS, D(norm sigma)=  -0.8534959128
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   0.7116375891
SigmaSS, D(norm sigma)=  -0.7116375891
SigmaSS, D(norm sigma)=   0.7116375891
SigmaSS, D(norm sigma)=   0.5935875806
SigmaSS, D(norm sigma)=  -1.3052251697
SigmaSS, D(norm sigma)=   0.7116375891
SigmaSS, D(norm sigma)=   0.5935875806
SigmaSS, D(norm sigma)=   5.9431595822
SigmaSS, D(norm sigma)=  -7.2483847519
SigmaSS, D(norm sigma)=   0.7116375891
SigmaSS, D(norm sigma)=   0.5935875806
SigmaSS, D(norm sigma)=   5.9431595822
SigmaSS, D(norm sigma)=   8.5859711149
SigmaSS, D(norm sigma)= -15.8343558668
SigmaSS, D(norm sigma)=   0.7116375891
SigmaSS, D(norm sigma)=   0.5935875806
SigmaSS, D(norm sigma)=   5.9431595822
SigmaSS, D(norm sigma)=   8.5859711149
SigmaSS, D(norm sigma)=  -6.2231305024
SigmaSS, D(norm sigma)=  -9.6114806159
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   4.0818236606
SigmaSS, D(norm sigma)=  -4.0818236606
SigmaSS, D(norm sigma)=   4.0818236606
SigmaSS, D(norm sigma)=  11.9514026781
Done.


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

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

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

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

    0  (  0) -0.000389934489284 -0.000384540645848 -0.000640713791892
    1  (  1)  0.003655264473481 -0.002234932264523 -0.001557115215436
    2  (  2)  0.599038688483205  0.030718538575495  0.074291573926409

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

                         0     
                      (  5)    


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

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

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

    0  (  4)  0.363011020529726  0.037167803838138 -0.037588940289294  0.009844523711275 -0.000049611668857
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.5630792270
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.1070083919
WabejDS, D(norm sigma)=  -0.0088312954
WnmjeDS, D(norm sigma)=   0.0024649775
WbmfeDS, D(norm sigma)=  -0.0004687398
FDD_Fbe, D(norm sigma)=   0.0000000000
FDD_Fmj, 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   0.563079227032430
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.3504935720924
Norm of residual vector 0  after precondition    0.3504935720924
                     1   0.5630792270   5.63e-01    3.50e-01      N
Norm of residual vector af preconditioning    0.1664493738119
Norm of final new C in schmidt_add():    1.000000000000000
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000032908
FSD    , D(norm sigma)=   0.0081889056
WamefSD, D(norm sigma)=   0.0648672303
WmnieSD, D(norm sigma)=   0.3326354393
WmaijDS, D(norm sigma)=   0.0000000000
WabejDS, D(norm sigma)=   0.0000000000
WnmjeDS, D(norm sigma)=  -0.0000000000
WbmfeDS, D(norm sigma)=  -0.0000000000
FDD_Fbe, D(norm sigma)=   0.8986419221
FDD_Fmj, D(norm sigma)=   1.3543592384
WmnijDD, D(norm sigma)=   0.6011209438
WabefDD, D(norm sigma)=   0.4077523161
WmbejDD, D(norm sigma)=  -1.4063616113
WmnefDD XAF, D(norm sigma)=   0.0163716761
WmnefDD XLI, D(norm sigma)=   0.0055818130
resetting norm
The G Matrix

                0                  1        

    0   0.563079227032430 -0.356663005079883
    1  -0.314972602048794  2.028243264363217
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0838627886889
Norm of residual vector 0  after precondition    0.0838627886889
                     1   0.4900462701  -7.30e-02    8.39e-02      N
Norm of residual vector af preconditioning    0.0484211682047
Norm of final new C in schmidt_add():    1.000000000000000
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.8943301688
FSD    , D(norm sigma)=   0.0024821371
WamefSD, D(norm sigma)=  -0.0106961773
WmnieSD, D(norm sigma)=   0.1146393087
WmaijDS, D(norm sigma)=   0.0518476646
WabejDS, D(norm sigma)=   0.0005872570
WnmjeDS, D(norm sigma)=   0.0002631864
WbmfeDS, D(norm sigma)=  -0.0007548210
FDD_Fbe, D(norm sigma)=   0.4049452583
FDD_Fmj, D(norm sigma)=   0.7829297128
WmnijDD, D(norm sigma)=   0.3381858865
WabefDD, D(norm sigma)=   0.2375675044
WmbejDD, D(norm sigma)=  -0.9071298798
WmnefDD XAF, D(norm sigma)=   0.0043166630
WmnefDD XLI, D(norm sigma)=   0.0005196080
resetting norm
The G Matrix

                0                  1                  2        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866
    1  -0.314972602048794  2.028243264363217  0.429361325393538
    2  -0.022798333724106  0.459051757795627  1.563715388748029
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0330613271446
Norm of residual vector 0  after precondition    0.0330613271446
                     1   0.4859741919  -4.07e-03    3.31e-02      N
Norm of residual vector af preconditioning    0.0156410553984
Norm of final new C in schmidt_add():    1.000000000000000
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.8230310882
FSD    , D(norm sigma)=   0.0005793128
WamefSD, D(norm sigma)=   0.0352356331
WmnieSD, D(norm sigma)=   0.0875320359
WmaijDS, D(norm sigma)=   0.0342752183
WabejDS, D(norm sigma)=   0.0034696621
WnmjeDS, D(norm sigma)=   0.0005064998
WbmfeDS, D(norm sigma)=  -0.0008738641
FDD_Fbe, D(norm sigma)=   0.5751969803
FDD_Fmj, D(norm sigma)=   1.0990785792
WmnijDD, D(norm sigma)=   0.4369426189
WabefDD, D(norm sigma)=   0.2991360154
WmbejDD, D(norm sigma)=  -1.0193628499
WmnefDD XAF, D(norm sigma)=   0.0057863039
WmnefDD XLI, D(norm sigma)=   0.0006904925
resetting norm
The G Matrix

                0                  1                  2                  3        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0139870763083
Norm of residual vector 0  after precondition    0.0139870763083
                     1   0.4854148783  -5.59e-04    1.40e-02      N
Norm of residual vector af preconditioning    0.0129412902112
Norm of final new C in schmidt_add():    1.000000000000000
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.6825058970
FSD    , D(norm sigma)=   0.0022305681
WamefSD, D(norm sigma)=  -0.0056169635
WmnieSD, D(norm sigma)=   0.1005824619
WmaijDS, D(norm sigma)=   0.0520700626
WabejDS, D(norm sigma)=  -0.0020192779
WnmjeDS, D(norm sigma)=   0.0013722431
WbmfeDS, D(norm sigma)=  -0.0018131193
FDD_Fbe, D(norm sigma)=   0.4672394893
FDD_Fmj, D(norm sigma)=   0.8304266447
WmnijDD, D(norm sigma)=   0.3247074287
WabefDD, D(norm sigma)=   0.2006903193
WmbejDD, D(norm sigma)=  -0.7296842599
WmnefDD XAF, D(norm sigma)=   0.0049845470
WmnefDD XLI, D(norm sigma)=   0.0000053056
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0167053143443
Norm of residual vector 0  after precondition    0.0167053143443
                     1   0.4850179772  -3.97e-04    1.67e-02      N
Norm of residual vector af preconditioning    0.0085186337349
Norm of final new C in schmidt_add():    1.000000000000000
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.8487280188
FSD    , D(norm sigma)=   0.0015784405
WamefSD, D(norm sigma)=   0.0207162708
WmnieSD, D(norm sigma)=   0.0923531049
WmaijDS, D(norm sigma)=   0.0209002952
WabejDS, D(norm sigma)=   0.0023028784
WnmjeDS, D(norm sigma)=   0.0000796667
WbmfeDS, D(norm sigma)=  -0.0000351634
FDD_Fbe, D(norm sigma)=   0.6529929011
FDD_Fmj, D(norm sigma)=   1.2729784755
WmnijDD, D(norm sigma)=   0.5057987904
WabefDD, D(norm sigma)=   0.3141006454
WmbejDD, D(norm sigma)=  -1.1606449634
WmnefDD XAF, D(norm sigma)=   0.0057689225
WmnefDD XLI, D(norm sigma)=   0.0004814157
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026

                5        

    0   0.017417105084751
    1  -0.115579781437034
    2  -0.063166062499407
    3   0.093928992259324
    4  -0.576419659830360
    5   2.112394244343257
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0117821367152
Norm of residual vector 0  after precondition    0.0117821367152
                     1   0.4847377831  -2.80e-04    1.18e-02      N
Norm of residual vector af preconditioning    0.0041226163667
Norm of final new C in schmidt_add():    1.000000000000000
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   0.9776136272
FSD    , D(norm sigma)=   0.0003305150
WamefSD, D(norm sigma)=   0.0407187536
WmnieSD, D(norm sigma)=   0.0111704696
WmaijDS, D(norm sigma)=   0.0180225314
WabejDS, D(norm sigma)=   0.0029718065
WnmjeDS, D(norm sigma)=  -0.0000013824
WbmfeDS, D(norm sigma)=  -0.0000873533
FDD_Fbe, D(norm sigma)=   1.1063576071
FDD_Fmj, D(norm sigma)=   1.5781449917
WmnijDD, D(norm sigma)=   0.5035611501
WabefDD, D(norm sigma)=   0.4448521602
WmbejDD, D(norm sigma)=  -1.3721509288
WmnefDD XAF, D(norm sigma)=   0.0027597564
WmnefDD XLI, D(norm sigma)=   0.0031592496
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026
    6  -0.000595688887796 -0.022654983239510 -0.112005248939678  0.292940521263633 -0.201946582750783

                5                  6        

    0   0.017417105084751  0.010127158066017
    1  -0.115579781437034 -0.024554549062868
    2  -0.063166062499407 -0.120640101154916
    3   0.093928992259324  0.303610820136488
    4  -0.576419659830360 -0.207478591120295
    5   2.112394244343257 -0.344319287776668
    6  -0.347027815307092  2.504802897565326
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0031772303072
Norm of residual vector 0  after precondition    0.0031772303072
                     1   0.4846430321  -9.48e-05    3.18e-03      N
Norm of residual vector af preconditioning    0.0010900058644
Norm of final new C in schmidt_add():    1.000000000000000
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   0.7993049676
FSD    , D(norm sigma)=   0.0022396122
WamefSD, D(norm sigma)=  -0.0198926042
WmnieSD, D(norm sigma)=   0.0802350187
WmaijDS, D(norm sigma)=   0.0150801142
WabejDS, D(norm sigma)=   0.0034002492
WnmjeDS, D(norm sigma)=  -0.0000386379
WbmfeDS, D(norm sigma)=  -0.0002077033
FDD_Fbe, D(norm sigma)=   1.0065726577
FDD_Fmj, D(norm sigma)=   1.5282945669
WmnijDD, D(norm sigma)=   0.5480819735
WabefDD, D(norm sigma)=   0.3778182008
WmbejDD, D(norm sigma)=  -1.3095248142
WmnefDD XAF, D(norm sigma)=   0.0044369422
WmnefDD XLI, D(norm sigma)=   0.0015241464
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026
    6  -0.000595688887796 -0.022654983239510 -0.112005248939678  0.292940521263633 -0.201946582750783
    7   0.008961897810967 -0.037376377045910  0.037533184880709 -0.140213557638961  0.061346191224419

                5                  6                  7        

    0   0.017417105084751  0.010127158066017  0.006385475143765
    1  -0.115579781437034 -0.024554549062868 -0.030188801120280
    2  -0.063166062499407 -0.120640101154916  0.044288237300762
    3   0.093928992259324  0.303610820136488 -0.130610145652607
    4  -0.576419659830360 -0.207478591120295  0.060562508543264
    5   2.112394244343257 -0.344319287776668  0.036270471882808
    6  -0.347027815307092  2.504802897565326  0.507873459618951
    7   0.045877636598286  0.508569677831918  2.381796364162650
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0006674592483
Norm of residual vector 0  after precondition    0.0006674592483
                     1   0.4846320296  -1.10e-05    6.67e-04      N
Norm of residual vector af preconditioning    0.0002223730472
Norm of final new C in schmidt_add():    1.000000000000000
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   0.7632535014
FSD    , D(norm sigma)=   0.0002308587
WamefSD, D(norm sigma)=   0.0067108545
WmnieSD, D(norm sigma)=  -0.0031085015
WmaijDS, D(norm sigma)=   0.0137059086
WabejDS, D(norm sigma)=  -0.0006965785
WnmjeDS, D(norm sigma)=   0.0000011121
WbmfeDS, D(norm sigma)=  -0.0001358508
FDD_Fbe, D(norm sigma)=   1.0147661221
FDD_Fmj, D(norm sigma)=   1.6958651732
WmnijDD, D(norm sigma)=   0.5835423960
WabefDD, D(norm sigma)=   0.3688238580
WmbejDD, D(norm sigma)=  -1.4132802147
WmnefDD XAF, D(norm sigma)=   0.0042937166
WmnefDD XLI, D(norm sigma)=   0.0023328959
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026
    6  -0.000595688887796 -0.022654983239510 -0.112005248939678  0.292940521263633 -0.201946582750783
    7   0.008961897810967 -0.037376377045910  0.037533184880709 -0.140213557638961  0.061346191224419
    8   0.001729494680889 -0.027503488012858 -0.031341128340529 -0.084518768813346  0.090373018521301

                5                  6                  7                  8        

    0   0.017417105084751  0.010127158066017  0.006385475143765  0.000520141215554
    1  -0.115579781437034 -0.024554549062868 -0.030188801120280 -0.027039463779275
    2  -0.063166062499407 -0.120640101154916  0.044288237300762 -0.028726893694053
    3   0.093928992259324  0.303610820136488 -0.130610145652607 -0.082622147746297
    4  -0.576419659830360 -0.207478591120295  0.060562508543264  0.089428057235108
    5   2.112394244343257 -0.344319287776668  0.036270471882808 -0.012169589598180
    6  -0.347027815307092  2.504802897565326  0.507873459618951 -0.186475273422604
    7   0.045877636598286  0.508569677831918  2.381796364162650  0.377454301324167
    8  -0.003706394609616 -0.184103819910828  0.372868768304382  2.245706271184888
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0002265757524
Norm of residual vector 0  after precondition    0.0002265757524
                     1   0.4846320267  -2.84e-09    2.27e-04      N
Norm of residual vector af preconditioning    0.0000590994528
Norm of final new C in schmidt_add():    1.000000000000000
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.0849660349
FSD    , D(norm sigma)=   0.0005741768
WamefSD, D(norm sigma)=  -0.0128070617
WmnieSD, D(norm sigma)=   0.0326804574
WmaijDS, D(norm sigma)=   0.0071611468
WabejDS, D(norm sigma)=  -0.0000124409
WnmjeDS, D(norm sigma)=  -0.0000276506
WbmfeDS, D(norm sigma)=   0.0000127679
FDD_Fbe, D(norm sigma)=   1.1478519847
FDD_Fmj, D(norm sigma)=   2.3619969810
WmnijDD, D(norm sigma)=   0.5723313925
WabefDD, D(norm sigma)=   0.2756299835
WmbejDD, D(norm sigma)=  -1.0972472004
WmnefDD XAF, D(norm sigma)=   0.0013494775
WmnefDD XLI, D(norm sigma)=   0.0006243313
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026
    6  -0.000595688887796 -0.022654983239510 -0.112005248939678  0.292940521263633 -0.201946582750783
    7   0.008961897810967 -0.037376377045910  0.037533184880709 -0.140213557638961  0.061346191224419
    8   0.001729494680889 -0.027503488012858 -0.031341128340529 -0.084518768813346  0.090373018521301
    9  -0.001016419785343 -0.010345712247114 -0.059798521996700  0.033161172891319  0.029677013333815

                5                  6                  7                  8                  9        

    0   0.017417105084751  0.010127158066017  0.006385475143765  0.000520141215554  0.000758026202469
    1  -0.115579781437034 -0.024554549062868 -0.030188801120280 -0.027039463779275 -0.018872095909048
    2  -0.063166062499407 -0.120640101154916  0.044288237300762 -0.028726893694053 -0.070411647504377
    3   0.093928992259324  0.303610820136488 -0.130610145652607 -0.082622147746297  0.038393326987268
    4  -0.576419659830360 -0.207478591120295  0.060562508543264  0.089428057235108  0.027283655679690
    5   2.112394244343257 -0.344319287776668  0.036270471882808 -0.012169589598180 -0.012542633628578
    6  -0.347027815307092  2.504802897565326  0.507873459618951 -0.186475273422604 -0.127399044060616
    7   0.045877636598286  0.508569677831918  2.381796364162650  0.377454301324167 -0.119050008886093
    8  -0.003706394609616 -0.184103819910828  0.372868768304382  2.245706271184888  0.748959851956778
    9  -0.012128941083825 -0.124279012022126 -0.121456390195908  0.746195617028391  2.481862130615230
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000749925607
Norm of residual vector 0  after precondition    0.0000749925607
                     1   0.4846320190  -7.71e-09    7.50e-05      N
Norm of residual vector af preconditioning    0.0000184557918
Norm of final new C in schmidt_add():    0.999999999999999
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   1.2295819602
FSD    , D(norm sigma)=   0.0016113405
WamefSD, D(norm sigma)=  -0.0099944453
WmnieSD, D(norm sigma)=   0.0869281043
WmaijDS, D(norm sigma)=   0.0197983030
WabejDS, D(norm sigma)=  -0.0002078259
WnmjeDS, D(norm sigma)=   0.0000705262
WbmfeDS, D(norm sigma)=  -0.0000566442
FDD_Fbe, D(norm sigma)=   1.1157305048
FDD_Fmj, D(norm sigma)=   2.8322139812
WmnijDD, D(norm sigma)=   0.6233344550
WabefDD, D(norm sigma)=   0.2501244663
WmbejDD, D(norm sigma)=  -0.8866396046
WmnefDD XAF, D(norm sigma)=   0.0025512249
WmnefDD XLI, D(norm sigma)=   0.0003358583
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026
    6  -0.000595688887796 -0.022654983239510 -0.112005248939678  0.292940521263633 -0.201946582750783
    7   0.008961897810967 -0.037376377045910  0.037533184880709 -0.140213557638961  0.061346191224419
    8   0.001729494680889 -0.027503488012858 -0.031341128340529 -0.084518768813346  0.090373018521301
    9  -0.001016419785343 -0.010345712247114 -0.059798521996700  0.033161172891319  0.029677013333815
   10   0.003145555956249  0.025773989545117  0.141872686266474 -0.113443832326826 -0.017908054547737

                5                  6                  7                  8                  9        

    0   0.017417105084751  0.010127158066017  0.006385475143765  0.000520141215554  0.000758026202469
    1  -0.115579781437034 -0.024554549062868 -0.030188801120280 -0.027039463779275 -0.018872095909048
    2  -0.063166062499407 -0.120640101154916  0.044288237300762 -0.028726893694053 -0.070411647504377
    3   0.093928992259324  0.303610820136488 -0.130610145652607 -0.082622147746297  0.038393326987268
    4  -0.576419659830360 -0.207478591120295  0.060562508543264  0.089428057235108  0.027283655679690
    5   2.112394244343257 -0.344319287776668  0.036270471882808 -0.012169589598180 -0.012542633628578
    6  -0.347027815307092  2.504802897565326  0.507873459618951 -0.186475273422604 -0.127399044060616
    7   0.045877636598286  0.508569677831918  2.381796364162650  0.377454301324167 -0.119050008886093
    8  -0.003706394609616 -0.184103819910828  0.372868768304382  2.245706271184888  0.748959851956778
    9  -0.012128941083825 -0.124279012022126 -0.121456390195908  0.746195617028391  2.481862130615230
   10   0.060125760864070 -0.068567549887554 -0.004419533849464  0.069569128877958  0.944392153263437

               10        

    0  -0.002156168013946
    1   0.036749502631042
    2   0.144891257826403
    3  -0.126615885561065
    4  -0.013006246675425
    5   0.058761050376640
    6  -0.077024161007202
    7  -0.006424769819144
    8   0.072844827164411
    9   0.939933988285709
   10   2.844893525596936
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000176378855
Norm of residual vector 0  after precondition    0.0000176378855
                     1   0.4846319926  -2.65e-08    1.76e-05      N
Norm of residual vector af preconditioning    0.0000046229984
Norm of final new C in schmidt_add():    1.000000000000001
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   0.8906134669
FSD    , D(norm sigma)=   0.0016573472
WamefSD, D(norm sigma)=  -0.0415380955
WmnieSD, D(norm sigma)=   0.0847564269
WmaijDS, D(norm sigma)=   0.0141396572
WabejDS, D(norm sigma)=   0.0009538014
WnmjeDS, D(norm sigma)=   0.0001250094
WbmfeDS, D(norm sigma)=  -0.0002248759
FDD_Fbe, D(norm sigma)=   1.0209121605
FDD_Fmj, D(norm sigma)=   2.6037353787
WmnijDD, D(norm sigma)=   0.6618667937
WabefDD, D(norm sigma)=   0.3093338381
WmbejDD, D(norm sigma)=  -1.1109114771
WmnefDD XAF, D(norm sigma)=   0.0031264127
WmnefDD XLI, D(norm sigma)=   0.0006554170
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.563079227032430 -0.356663005079883 -0.042192897608866 -0.036561804056454  0.034406317611954
    1  -0.314972602048794  2.028243264363217  0.429361325393538  0.124148116826096 -0.208075867088722
    2  -0.022798333724106  0.459051757795627  1.563715388748029 -0.484964643445719 -0.200321407993572
    3  -0.032014942124944  0.100210299609741 -0.480651872501646  1.816641426337823 -0.693572249254040
    4   0.023436210104901 -0.211218859106997 -0.199013093259334 -0.706519736116592  1.363318919269562
    5   0.017500071261162 -0.102626996812661 -0.045775142631244  0.091428562618550 -0.567117618671026
    6  -0.000595688887796 -0.022654983239510 -0.112005248939678  0.292940521263633 -0.201946582750783
    7   0.008961897810967 -0.037376377045910  0.037533184880709 -0.140213557638961  0.061346191224419
    8   0.001729494680889 -0.027503488012858 -0.031341128340529 -0.084518768813346  0.090373018521301
    9  -0.001016419785343 -0.010345712247114 -0.059798521996700  0.033161172891319  0.029677013333815
   10   0.003145555956249  0.025773989545117  0.141872686266474 -0.113443832326826 -0.017908054547737
   11   0.003657041041451 -0.013619496705875  0.056107599471149 -0.178047280035132  0.090882627087859

                5                  6                  7                  8                  9        

    0   0.017417105084751  0.010127158066017  0.006385475143765  0.000520141215554  0.000758026202469
    1  -0.115579781437034 -0.024554549062868 -0.030188801120280 -0.027039463779275 -0.018872095909048
    2  -0.063166062499407 -0.120640101154916  0.044288237300762 -0.028726893694053 -0.070411647504377
    3   0.093928992259324  0.303610820136488 -0.130610145652607 -0.082622147746297  0.038393326987268
    4  -0.576419659830360 -0.207478591120295  0.060562508543264  0.089428057235108  0.027283655679690
    5   2.112394244343257 -0.344319287776668  0.036270471882808 -0.012169589598180 -0.012542633628578
    6  -0.347027815307092  2.504802897565326  0.507873459618951 -0.186475273422604 -0.127399044060616
    7   0.045877636598286  0.508569677831918  2.381796364162650  0.377454301324167 -0.119050008886093
    8  -0.003706394609616 -0.184103819910828  0.372868768304382  2.245706271184888  0.748959851956778
    9  -0.012128941083825 -0.124279012022126 -0.121456390195908  0.746195617028391  2.481862130615230
   10   0.060125760864070 -0.068567549887554 -0.004419533849464  0.069569128877958  0.944392153263437
   11   0.023731670639566 -0.132131282716935 -0.092384768668069  0.056289373429580  0.109226841306937

               10                 11        

    0  -0.002156168013946 -0.004852590842478
    1   0.036749502631042 -0.013558254442518
    2   0.144891257826403  0.071255971723264
    3  -0.126615885561065 -0.171103655267521
    4  -0.013006246675425  0.096768483003602
    5   0.058761050376640  0.023556603873207
    6  -0.077024161007202 -0.131654146831127
    7  -0.006424769819144 -0.094924215447166
    8   0.072844827164411  0.051465233739806
    9   0.939933988285709  0.113377374391143
   10   2.844893525596936 -0.678379855518035
   11  -0.676648950772667  2.628034778530824
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000057257498
Norm of residual vector 0  after precondition    0.0000057257498
                     1   0.4846320586   6.61e-08    5.73e-06      N
Norm of residual vector af preconditioning    0.0000010469810
Norm of final new C in schmidt_add():    1.000000000000000
alpha

           1           2           3           4           5           6           7           8           9          10

    1   0.9572337   0.1734978   0.0707898  -0.1333445   0.0761412  -0.0652855  -0.0179042  -0.1534412  -0.0001308  -0.0235555
    2   0.2247615  -0.0012248  -0.1735142   0.3908760  -0.2044337   0.2547122   0.0619785   0.7312468   0.0436433   0.1128738
    3  -0.1320710   0.3982239   0.3223625  -0.4477662   0.4342714  -0.1368446  -0.1563239   0.5171865   0.2449075   0.0383750
    4  -0.0842270   0.4978331   0.0513972  -0.3150388  -0.3574691   0.2399543   0.2494620  -0.0784483  -0.5389581   0.1534480
    5  -0.0886467   0.7039203  -0.1404991   0.3604502  -0.1457094   0.0521483   0.0621822  -0.2493192   0.4333127  -0.2064409
    6  -0.0273564   0.2491388  -0.1358708   0.3755762   0.2095576  -0.3241869  -0.5433483   0.1551293  -0.4800613   0.2813486
    7  -0.0062954   0.0714649  -0.1867263   0.1793864   0.4265756  -0.2657411   0.3732342  -0.0053534  -0.1004365  -0.3897087
    8   0.0015889  -0.0231450   0.2506289  -0.0328543  -0.4557814  -0.1391420  -0.5176885   0.2455800  -0.0136462  -0.5828662
    9  -0.0003677   0.0115405  -0.4441977  -0.2196960   0.2838441   0.4967947  -0.1809911   0.0640141  -0.2477018  -0.4497284
   10   0.0001022  -0.0093726   0.5662710   0.3145553   0.0650101  -0.0229953   0.3052427  -0.0483957  -0.2608519  -0.1896956
   11  -0.0000273   0.0052757  -0.4024799  -0.2303651  -0.2264906  -0.3969299   0.0369542   0.0223009   0.1750209   0.1737820
   12  -0.0000065   0.0033414  -0.2060955  -0.1586537  -0.2123505  -0.5018690   0.2747254   0.1208187  -0.2431359  -0.2826034

          11          12

    1   0.0078056   0.0004683
    2  -0.0446372  -0.0068230
    3   0.0743630  -0.0285002
    4  -0.2802285   0.0476968
    5   0.1900107  -0.0164197
    6   0.0499721  -0.0266083
    7  -0.5820910   0.1183658
    8  -0.2711496  -0.0079937
    9   0.2395222  -0.2923143
   10   0.2299129  -0.5790079
   11  -0.1806217  -0.6967446
   12   0.5657565   0.2750695
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1  -0.9572336  -0.1741979  -0.1195986   0.0987905  -0.0694990  -0.1048755   0.1231052  -0.0640848   0.0358155  -0.0076518
    2  -0.2247615   0.0010618   0.3263171  -0.2927882   0.1893581   0.4426823  -0.5927591   0.3355955  -0.1489528   0.0360204
    3   0.1320717  -0.3984239  -0.4699716   0.3193610  -0.4355504  -0.0188168  -0.4823826   0.3002495   0.1092607   0.0819253
    4   0.0842264  -0.4973159  -0.2184117   0.1789594   0.4089320   0.2943745   0.1462537  -0.2009797  -0.5724920  -0.1175836
    5   0.0886474  -0.7039893   0.2878363  -0.2678577   0.1288099  -0.0296125   0.2334902   0.1235618   0.5042537   0.0163253
    6   0.0273568  -0.2492885   0.3050346  -0.2359737  -0.2785481  -0.4519587  -0.3277240  -0.4452236  -0.3612099   0.2123268
    7   0.0062952  -0.0713653   0.2674335  -0.0135441  -0.4766238   0.0477788   0.1503796   0.2596010  -0.2728519  -0.7121119
    8  -0.0015891   0.0232190  -0.2771429  -0.1889428   0.3935178  -0.3577296  -0.3907831  -0.1771949   0.1951201  -0.6107185
    9   0.0003672  -0.0112471   0.3339060   0.4922984  -0.0828859   0.3569752  -0.1477539  -0.5011123   0.2722776  -0.2042280
   10  -0.0001003   0.0083738  -0.3603507  -0.5306882  -0.2405097   0.2830686   0.1407567  -0.1169210  -0.0722512  -0.0906857
   11   0.0000246  -0.0038500   0.2122871   0.2884367   0.2479138  -0.4038156   0.0225575   0.4191179  -0.2454091  -0.0523808

          11

    1   0.0003359
    2  -0.0000667
    3   0.0408273
    4  -0.0930173
    5   0.0474176
    6   0.0300708
    7  -0.1887918
    8  -0.0173714
    9   0.3493169
   10   0.6414506
   11   0.6458350
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1   0.9572337  -0.9572336   0.1734978   0.0707898  -0.1333445   0.0761412  -0.0652855  -0.0179042  -0.1534412  -0.0001308
    2   0.2247615  -0.2247615  -0.0012248  -0.1735142   0.3908760  -0.2044337   0.2547122   0.0619785   0.7312468   0.0436433
    3  -0.1320710   0.1320717   0.3982239   0.3223625  -0.4477662   0.4342714  -0.1368446  -0.1563239   0.5171865   0.2449075
    4  -0.0842270   0.0842264   0.4978331   0.0513972  -0.3150388  -0.3574691   0.2399543   0.2494620  -0.0784483  -0.5389581
    5  -0.0886467   0.0886474   0.7039203  -0.1404991   0.3604502  -0.1457094   0.0521483   0.0621822  -0.2493192   0.4333127
    6  -0.0273564   0.0273568   0.2491388  -0.1358708   0.3755762   0.2095576  -0.3241869  -0.5433483   0.1551293  -0.4800613
    7  -0.0062954   0.0062952   0.0714649  -0.1867263   0.1793864   0.4265756  -0.2657411   0.3732342  -0.0053534  -0.1004365
    8   0.0015889  -0.0015891  -0.0231450   0.2506289  -0.0328543  -0.4557814  -0.1391420  -0.5176885   0.2455800  -0.0136462
    9  -0.0003677   0.0003672   0.0115405  -0.4441977  -0.2196960   0.2838441   0.4967947  -0.1809911   0.0640141  -0.2477018
   10   0.0001022  -0.0001003  -0.0093726   0.5662710   0.3145553   0.0650101  -0.0229953   0.3052427  -0.0483957  -0.2608519
   11  -0.0000273   0.0000246   0.0052757  -0.4024799  -0.2303651  -0.2264906  -0.3969299   0.0369542   0.0223009   0.1750209
   12  -0.0000065   0.0000000   0.0033414  -0.2060955  -0.1586537  -0.2123505  -0.5018690   0.2747254   0.1208187  -0.2431359

          11          12          13          14          15          16          17          18          19          20

    1  -0.0235555   0.0078056   0.0004683  -0.1741979  -0.1195986   0.0987905  -0.0694990  -0.1048755   0.1231052  -0.0640848
    2   0.1128738  -0.0446372  -0.0068230   0.0010618   0.3263171  -0.2927882   0.1893581   0.4426823  -0.5927591   0.3355955
    3   0.0383750   0.0743630  -0.0285002  -0.3984239  -0.4699716   0.3193610  -0.4355504  -0.0188168  -0.4823826   0.3002495
    4   0.1534480  -0.2802285   0.0476968  -0.4973159  -0.2184117   0.1789594   0.4089320   0.2943745   0.1462537  -0.2009797
    5  -0.2064409   0.1900107  -0.0164197  -0.7039893   0.2878363  -0.2678577   0.1288099  -0.0296125   0.2334902   0.1235618
    6   0.2813486   0.0499721  -0.0266083  -0.2492885   0.3050346  -0.2359737  -0.2785481  -0.4519587  -0.3277240  -0.4452236
    7  -0.3897087  -0.5820910   0.1183658  -0.0713653   0.2674335  -0.0135441  -0.4766238   0.0477788   0.1503796   0.2596010
    8  -0.5828662  -0.2711496  -0.0079937   0.0232190  -0.2771429  -0.1889428   0.3935178  -0.3577296  -0.3907831  -0.1771949
    9  -0.4497284   0.2395222  -0.2923143  -0.0112471   0.3339060   0.4922984  -0.0828859   0.3569752  -0.1477539  -0.5011123
   10  -0.1896956   0.2299129  -0.5790079   0.0083738  -0.3603507  -0.5306882  -0.2405097   0.2830686   0.1407567  -0.1169210
   11   0.1737820  -0.1806217  -0.6967446  -0.0038500   0.2122871   0.2884367   0.2479138  -0.4038156   0.0225575   0.4191179
   12  -0.2826034   0.5657565   0.2750695   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0358155  -0.0076518   0.0003359
    2  -0.1489528   0.0360204  -0.0000667
    3   0.1092607   0.0819253   0.0408273
    4  -0.5724920  -0.1175836  -0.0930173
    5   0.5042537   0.0163253   0.0474176
    6  -0.3612099   0.2123268   0.0300708
    7  -0.2728519  -0.7121119  -0.1887918
    8   0.1951201  -0.6107185  -0.0173714
    9   0.2722776  -0.2042280   0.3493169
   10  -0.0722512  -0.0906857   0.6414506
   11  -0.2454091  -0.0523808   0.6458350
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.484632058640917  0.008915689743896
    1   0.000000000019013  1.882164592360170
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000057257217
Norm of residual vector 0  after precondition    0.0000057257217
                     1   0.4846320586  -1.21e-13    5.73e-06      N
Norm of residual vector af preconditioning    0.0000010469809
Norm of final new C in schmidt_add():    0.999999999999999
Iter=14   L=3   resetting norm
SigmaSS, D(norm sigma)=   1.3333072235
FSD    , D(norm sigma)=   0.0004454127
WamefSD, D(norm sigma)=  -0.0226531813
WmnieSD, D(norm sigma)=   0.0314569072
WmaijDS, D(norm sigma)=   0.0073584785
WabejDS, D(norm sigma)=   0.0012094756
WnmjeDS, D(norm sigma)=   0.0000477451
WbmfeDS, D(norm sigma)=  -0.0001179284
FDD_Fbe, D(norm sigma)=   1.5422401646
FDD_Fmj, D(norm sigma)=   3.4017979843
WmnijDD, D(norm sigma)=   0.6466864925
WabefDD, D(norm sigma)=   0.2850982695
WmbejDD, D(norm sigma)=  -1.0457402554
WmnefDD XAF, D(norm sigma)=   0.0013052797
WmnefDD XLI, D(norm sigma)=   0.0004521731
resetting norm
The G Matrix

                0                  1                  2        

    0   0.484632058640917  0.008915689743896  0.006404802176208
    1   0.000000000019013  1.882164592360170  0.733375035986025
    2   0.000003180429188  0.737532474998570  3.112734015040176
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000013823199
Norm of residual vector 0  after precondition    0.0000013823199
                     1   0.4846320562  -2.45e-09    1.38e-06      N
Norm of residual vector af preconditioning    0.0000002971464
Norm of final new C in schmidt_add():    1.000000000000000
Iter=15   L=4   resetting norm
SigmaSS, D(norm sigma)=   1.5035717842
FSD    , D(norm sigma)=   0.0004481887
WamefSD, D(norm sigma)=  -0.0384870527
WmnieSD, D(norm sigma)=   0.0321554323
WmaijDS, D(norm sigma)=   0.0055326708
WabejDS, D(norm sigma)=   0.0014821111
WnmjeDS, D(norm sigma)=  -0.0000178568
WbmfeDS, D(norm sigma)=  -0.0000417775
FDD_Fbe, D(norm sigma)=   1.4772278984
FDD_Fmj, D(norm sigma)=   3.9141108893
WmnijDD, D(norm sigma)=   0.6959397929
WabefDD, D(norm sigma)=   0.2542186259
WmbejDD, D(norm sigma)=  -0.9303820932
WmnefDD XAF, D(norm sigma)=   0.0011364710
WmnefDD XLI, D(norm sigma)=   0.0007521410
resetting norm
The G Matrix

                0                  1                  2                  3        

    0   0.484632058640917  0.008915689743896  0.006404802176208  0.000835524165725
    1   0.000000000019013  1.882164592360170  0.733375035986025  0.252504745537902
    2   0.000003180429188  0.737532474998570  3.112734015040176  1.519773031849056
    3   0.000001151864593  0.256193312940391  1.521658292850263  3.258093827892572
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000003923065
Norm of residual vector 0  after precondition    0.0000003923065
                     1   0.4846320554  -8.06e-10    3.92e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3           4

    1  -1.0000000  -0.0025854  -0.0052511   0.0016007
    2  -0.0000008  -0.6613897  -0.7134509   0.2274026
    3   0.0000017   0.6278555  -0.3606602   0.6898376
    4  -0.0000004  -0.4103102   0.6007366   0.6873206
alpha_old

           1           2           3

    1   1.0000000  -0.0050820  -0.0032206
    2   0.0000007  -0.9055269  -0.4222977
    3  -0.0000014   0.4242585  -0.9064515
alpha_tot

           1           2           3           4

    1  -1.0000000  -0.0025854  -0.0052511   0.0016007
    2  -0.0000008  -0.6613897  -0.7134509   0.2274026
    3   0.0000017   0.6278555  -0.3606602   0.6898376
    4  -0.0000004  -0.4103102   0.6007366   0.6873206

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.6655231313
EOM CCSD R0 for root 0 =   0.00000000000
Norm with produced ROHF-like quantities =    1.0000000000

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

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

	File 122 DPD File2: RIA 3 0
	Matrix for Irrep 0
	----------------------------------------

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

    0  (  0)  0.000512687953414  0.000401732489608  0.000610709118776
    1  (  1)  0.011888456224487 -0.003225027846618  0.000119042096680
    2  (  2) -0.636346712838844 -0.016244143699195 -0.054433450997230

	File 122 DPD File2: RIA 3 0
	Matrix for Irrep 1
	----------------------------------------

                         0     
                      (  5)    


	File 122 DPD File2: RIA 3 0
	Matrix for Irrep 2
	----------------------------------------

	File 122 DPD File2: RIA 3 0
	Matrix for Irrep 3
	----------------------------------------

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

    0  (  4) -0.250210219285587 -0.023085255802719  0.032246858116258 -0.002858578349046  0.000072023990285

Final Energetic Summary for Converged Roots of Irrep B2 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1     13.188   106364.4   0.4846320554   -75.6655231313

Largest components of excited wave function #1:
	          2   6        -0.6363467128
	          4   0        -0.2502102193
	          2   8        -0.0544334510
	          4   2         0.0322468581
	          4   1        -0.0230852558
	  2   2   0   6        -0.0914375698
	  2   2   6   0        -0.0914375698
	  2   4   6   6         0.0558248874
	  4   2   6   6         0.0558248874
	  2   2   1   6        -0.0478972412


	Total # of sigma evaluations: 14
******************************************************************************
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Wed Mar 12 18:29:47 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:47 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -75.998237376295691
	Reference energy    (CC_INFO) =  -75.998237376295705
	CCSD energy         (CC_INFO) =   -0.151917810348040
	Total CCSD energy   (CC_INFO) =  -76.150155186643744

	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   3     1         No       0.4846320554   0.0000000000
	Labels for eigenvector 1:
	LIA 3 0, Lia 3 0, LIJAB 3 0, Lijab 3 0, LIjAb 3 0, 2LIjAb - LIjbA 3 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: B2 
	Symmetry of left-hand eigenvector: B2 
	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         0.986512742977213    2.834e-02
	   2         0.988672254389878    7.229e-03
	   3         0.989424358206384    2.552e-03
	   4         0.989704097792230    6.811e-04
	   5         0.989749950104315    1.597e-04
	   6         0.989758572300088    9.038e-05
	   7         0.989761182523075    6.924e-05
	   8         0.989763171245118    5.278e-05
	   9         0.989763655373121    2.418e-05
	  10         0.989763726702003    3.378e-06
	  11         0.989763954893551    1.126e-06
	  12         0.989763995701778    3.204e-07
	  13         0.989764011368565    1.047e-07
	  14         0.989764008485230    2.691e-08

	Initial  <L|R>  =        0.9890827395
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9415277649
	L2 * R2 =        0.0584722351
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    1.000688788628340

	Largest LIA Amplitudes:
	          2   0        -0.6347174441
	          4   6        -0.2481997301
	          2   2        -0.0520178440
	          4   8         0.0312741844
	          4   7        -0.0221481223
	          2   1        -0.0154128536
	          1   0         0.0118768074
	          1   1        -0.0032095819
	          4   0        -0.0025523475
	          1   2         0.0009106983

	Largest LIjAb Amplitudes:
	  2   2   0   6        -0.0906288366
	  2   2   6   0        -0.0906288366
	  2   4   6   6         0.0587143246
	  4   2   6   6         0.0587143246
	  2   2   1   6        -0.0532217631
	  2   2   6   1        -0.0532217631
	  4   4   0   6         0.0457061799
	  4   4   6   0         0.0457061799
	  2   3   6   5        -0.0355468351
	  3   2   5   6        -0.0355468351

	Iterations converged.

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:47 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:47 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.998237376295691
	Reference energy    (file100) =  -75.998237376295705
	CCSD energy         (CC_INFO) =   -0.151917810348040
	Total CCSD energy   (CC_INFO) =  -76.150155186643744

	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     1B2     0.4846320554   0.00000000
XI_IA amplitudes: Norm=   0.1872596740, Dot=   0.0350661855
XI amplitudes   : Norm=   1.2692159843, Dot=   1.6109092148
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:47 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:47 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	Reference           (chkpt)   = 0
	SCF energy          (chkpt)   =  -75.998237376295691
	Reference energy    (CC_INFO) =  -75.998237376295705
	CCSD energy         (CC_INFO) =   -0.151917810348040
	Total CCSD energy   (CC_INFO) =  -76.150155186643744
	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: A1 
	Symmetry of left-hand eigenvector: A1 

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.136947935945566    0.000e+00
	   1         0.177379027348141    2.696e-02
	   2         0.187784525127855    1.263e-02
	   3         0.190943993628145    4.108e-03
	   4         0.191809799579346    1.410e-03
	   5         0.191894694736837    3.051e-04
	   6         0.191900339065910    5.942e-05
	   7         0.191901338458229    1.183e-05
	   8         0.191901438245553    1.825e-06
	   9         0.191901452018362    2.936e-07
	  10         0.191901455421542    7.909e-08

	Largest LIA Amplitudes:
	          2   0         0.0573093366
	          4   6        -0.0519150385
	          2   1         0.0348161168
	          4   8        -0.0321814934
	          1   0         0.0263855231
	          3   5         0.0209690313
	          2   2        -0.0148324383
	          1   2        -0.0108982972
	          1   3         0.0083411985
	          4   7        -0.0052660530

	Largest LIjAb Amplitudes:
	  3   3   5   5        -0.0558984694
	  4   4   0   0        -0.0273226176
	  4   4   8   8        -0.0246825957
	  1   3   3   5        -0.0205797062
	  3   1   5   3        -0.0205797062
	  3   4   5   8         0.0193811944
	  4   3   8   5         0.0193811944
	  1   3   0   5        -0.0181391381
	  3   1   5   0        -0.0181391381
	  2   3   1   5        -0.0179825533

	Iterations converged.

Norm of Zeta:    0.191901455421542
******************************************************************************
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Wed Mar 12 18:29:47 2008

user time   =       0.05 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:47 2008


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


	Nuclear Rep. energy (chkpt)   =    8.647166888151858
	SCF energy          (chkpt)   =  -75.998237376295691
	Reference energy    (file100) =  -75.998237376295705
	CCSD energy         (CC_INFO) =   -0.151917810348040
	Total CCSD energy   (CC_INFO) =  -76.150155186643744

	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     1B2     0.4846320554   0.00000000

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    1.028510156240073
	IJKL energy                =    0.052107653286377
	IJKA energy                =   -0.119140625038669
	IJAB energy                =   -0.172154942923882
	IBJA energy                =   -0.470076381215669
	CIAB energy                =   -0.026882990382450
	ABCD energy                =    0.040351375203583
	Total two-electron energy  =   -0.695795911070711
	Total EOM CCSD correlation energy        =    0.332714245169362
	CCSD correlation + EOM excitation energy =    0.332714245037449
	Total EOM CCSD energy                    =  -75.665523131126349

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.854506587236472
	Kinetic energy (corr)  =    0.347293201649436
	Kinetic energy (total) =   76.201799788885907
	-V/T (ref)             =    2.001894822015538
	-V/T (corr)            =    1.437433873241749
	-V/T (total)           =    1.999322265322010

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    1.548779043086022
	IJKL energy                =   -6.689579881881970
	IJKA energy                =    1.060502996077624
	IJAB energy                =   -0.172154942923882
	IBJA energy                =    4.571698645991590
	CIAB energy                =   -0.026882990382450
	ABCD energy                =    0.040351375203583
	Total two-electron energy  =   -1.216064797915506
	Total EOM CCSD correlation energy        =    0.332714245170516
	CCSD correlation + EOM excitation energy =    0.332714245037449
	Total EOM CCSD energy                    =  -75.665523131125184

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    1.548779043086022
	IJKL energy                =   -6.689579881881970
	IJKA energy                =    1.060502996077624
	IJAB energy                =   -0.301973409927316
	IBJA energy                =    4.701517112995024
	CIAB energy                =   -0.026882990382450
	ABCD energy                =    0.040351375203582
	Total two-electron energy  =   -1.216064797915507
	Total EOM CCSD correlation energy        =    0.332714245170515
	CCSD correlation + EOM excitation energy =    0.332714245037449
	Total EOM CCSD energy                    =  -75.665523131125184
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:29:47 2008

user time   =       0.08 seconds =       0.00 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:47 2008

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


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

  Title : 'EOM CCSD gradient'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     14
    # of basis functions       =     14
    # of atomic orbitals       =     14
    # of irreps                =      4
    Total charge               =      0
    # 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        1.13205620
     2      2          0        0.86248839
     2      3          0        0.92456616
     2      4          0        0.87255246
     2      5          1        1.40164084
     2      6          1        1.18604204
     2      7          1        0.78444651
     2      8          1        0.59676226
     2      9          1        0.22615219
     2     10          1        0.26466535
     3     11          0        0.38505208
     3     12          0        0.48926172
     1     13          0        0.38505208
     1     14          0        0.48926172


 -Atomic bond populations :

           1           2           3

    1   1.8651583  -0.4182587  -0.7090885
    2  -0.4182587   7.6828743  -0.4182587
    3  -0.7090885  -0.4182587   1.8651583


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.874314        +0.125686
       2            8.251372        -0.251372
       3            0.874314        +0.125686


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

 -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  =   6.77673569e-47 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -1.88257363e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   0.04247 D  =   1.41657764e-31 C*m  =   0.01670816 a.u.
    |mu|   =   0.04247 D  =   1.41657764e-31 C*m  =   0.01670816 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       -0.87250841    -0.00000000   -0.16825019    0.07369857
       2      -22.20344369    -0.00000000   -0.00000000   -0.09715252
       3       -0.87250841     0.00000000    0.16825019    0.07369857


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.10934694           -1.52162768           -1.33242860
       2          -1233.42490302        -1235.37060610        -1238.43363948
       3             -1.10934694           -1.52162768           -1.33242860

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.44082455
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.44082455


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.21178746           -0.20049327           -0.01129419
       2              2.31814652            0.37244343           -2.69058995
       3              0.21178746           -0.20049327           -0.01129419

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.44082455
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.44082455


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.31539761
       2            295.01192209
       3              0.31539761


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

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

    Mass-velocity (p^4) term     :   -0.249803162151655
    One-electron Darwin term     :   0.197467765449066
    Total one-electron MVD terms :   -0.052335396702589

******************************************************************************
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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     =  RHF
	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	    1	    0	    1	    0
	 B2 	   4	   4	    0	    1	    0	    3	    0

	Nuclear Repulsion Energy    =         8.6471668882
	Total SCF Energy            =       -75.9982373763

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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                  --------------------------------------------
                    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     0.126073457907    -0.035920831996
       2        0.000000000000     0.000000000000     0.071841663993
       3        0.000000000000    -0.126073457907    -0.035920831996

******************************************************************************
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Wed Mar 12 18:29:47 2008

user time   =       0.04 seconds =       0.00 minutes
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                          --------------------------
                          PSI3 Computation Completed
                          --------------------------

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:47 2008

Total PSI3 wall time          1 seconds =       0.02 minutes
******************************************************************************