******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:44 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 =       0.06 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  1, A2  0, B1  0, B2  0,
	Max. number of iterations   =   320
	Vectors stored per root     =    12
	Print HbarSS iterations?    =     0
	Excitation range for HBarSS =     2
	Eigenvalue tolerance        = 1.0e-08
	Eigenvalue toleranceSS      = 1.0e-06
	Residual vector tolerance   = 1.0e-06
	Residual vector toleranceSS = 1.0e-06
	Complex tolerance           = 1.0e-12
	Root for properties         =     1
	Sym of state for properties =    A1 
	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: A1 
Symmetry of right eigenvector: A1 
Seeking states with multiplicity of 1
Obtaining initial guess from singles-singles block of Hbar...SigmaSS, D(norm sigma)=   1.2617356779
SigmaSS, D(norm sigma)=   0.5604486977
SigmaSS, D(norm sigma)=  -1.2904649837
SigmaSS, D(norm sigma)=   0.6703122323
SigmaSS, D(norm sigma)=  -0.0879837829
SigmaSS, D(norm sigma)=  -0.3452423309
SigmaSS, D(norm sigma)=   0.5359708818
SigmaSS, D(norm sigma)=  -0.7930289090
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.1117619220
SigmaSS, D(norm sigma)=  -1.1300371962
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.1846102442
SigmaSS, D(norm sigma)=  -1.1846102442
SigmaSS, D(norm sigma)=   1.1846102442
SigmaSS, D(norm sigma)=  -0.4597037738
SigmaSS, D(norm sigma)=  -0.7249064704
SigmaSS, D(norm sigma)=   1.1846102442
SigmaSS, D(norm sigma)=  -0.4597037738
SigmaSS, D(norm sigma)=   0.6101228714
SigmaSS, D(norm sigma)=  -1.3350293417
SigmaSS, D(norm sigma)=   1.1846102442
SigmaSS, D(norm sigma)=  -0.4597037738
SigmaSS, D(norm sigma)=   0.6101228714
SigmaSS, D(norm sigma)=   6.2565486313
SigmaSS, D(norm sigma)=  -7.5915779730
SigmaSS, D(norm sigma)=   1.1846102442
SigmaSS, D(norm sigma)=  -0.4597037738
SigmaSS, D(norm sigma)=   0.6101228714
SigmaSS, D(norm sigma)=   6.2565486313
SigmaSS, D(norm sigma)=  16.1471757583
SigmaSS, D(norm sigma)= -23.7391261277
SigmaSS, D(norm sigma)=   0.0000000000
SigmaSS, D(norm sigma)=   1.8518625417
Done.


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

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

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

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

    0  (  0)  0.000171702877126  0.000151233695889 -0.000140998967915  0.000152253129497 -0.000022948919420
    1  (  1)  0.014177575179401 -0.003933234356193 -0.011189554474336  0.009082073954199 -0.000062429585006
    2  (  2) -0.693509932208397 -0.019520110937954  0.045259801182924 -0.031857178520430  0.000088399195762

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

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

                         0     
                      (  5)    

    0  (  3)  0.048532177050685

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

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

    0  (  4) -0.108603015924093 -0.002455333952250 -0.031926822705991
resetting norm
Iter=1    L=1   resetting norm
SigmaSS, D(norm sigma)=   0.4930998100
FSD    , D(norm sigma)=   0.0000000000
WamefSD, D(norm sigma)=   0.0000000000
WmnieSD, D(norm sigma)=   0.0000000000
WmaijDS, D(norm sigma)=   0.1320443322
WabejDS, D(norm sigma)=   0.0059677299
WnmjeDS, D(norm sigma)=   0.0019270985
WbmfeDS, D(norm sigma)=  -0.0019239165
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   0.493099809966908
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.3939020041092
Norm of residual vector 0  after precondition    0.3939020041092
                     1   0.4930998100   4.93e-01    3.94e-01      N
Norm of residual vector af preconditioning    0.1861813655896
Norm of final new C in schmidt_add():    1.000000000000000
Iter=2    L=2   resetting norm
SigmaSS, D(norm sigma)=   0.0000082913
FSD    , D(norm sigma)=   0.0087403717
WamefSD, D(norm sigma)=   0.0450309463
WmnieSD, D(norm sigma)=   0.3813136206
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)=   0.8569714104
FDD_Fmj, D(norm sigma)=   1.3028262012
WmnijDD, D(norm sigma)=   0.6233136655
WabefDD, D(norm sigma)=   0.3943124764
WmbejDD, D(norm sigma)=  -1.3459204157
WmnefDD XAF, D(norm sigma)=   0.0184631376
WmnefDD XLI, D(norm sigma)=   0.0044473445
resetting norm
The G Matrix

                0                  1        

    0   0.493099809966908 -0.389310516486252
    1  -0.340923181644911  1.969400000855664
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0841396333903
Norm of residual vector 0  after precondition    0.0841396333903
                     1   0.4080910244  -8.50e-02    8.41e-02      N
Norm of residual vector af preconditioning    0.0432797441303
Norm of final new C in schmidt_add():    1.000000000000000
Iter=3    L=3   resetting norm
SigmaSS, D(norm sigma)=   0.9878196206
FSD    , D(norm sigma)=   0.0020172178
WamefSD, D(norm sigma)=  -0.0151244657
WmnieSD, D(norm sigma)=   0.0890141386
WmaijDS, D(norm sigma)=   0.0529364983
WabejDS, D(norm sigma)=  -0.0009703771
WnmjeDS, D(norm sigma)=   0.0003213554
WbmfeDS, D(norm sigma)=  -0.0003539271
FDD_Fbe, D(norm sigma)=   0.3920924454
FDD_Fmj, D(norm sigma)=   0.8245904150
WmnijDD, D(norm sigma)=   0.3589614529
WabefDD, D(norm sigma)=   0.2491005414
WmbejDD, D(norm sigma)=  -0.9217856347
WmnefDD XAF, D(norm sigma)=   0.0027581540
WmnefDD XLI, D(norm sigma)=   0.0012567994
resetting norm
The G Matrix

                0                  1                  2        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493
    1  -0.340923181644911  1.969400000855664  0.380953635604314
    2  -0.016860132304116  0.413494123135638  1.650451723232392
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0315907277435
Norm of residual vector 0  after precondition    0.0315907277435
                     1   0.4043436081  -3.75e-03    3.16e-02      N
Norm of residual vector af preconditioning    0.0117230057124
Norm of final new C in schmidt_add():    1.000000000000000
Iter=4    L=4   resetting norm
SigmaSS, D(norm sigma)=   0.7710254970
FSD    , D(norm sigma)=   0.0017101698
WamefSD, D(norm sigma)=   0.0124678924
WmnieSD, D(norm sigma)=   0.1217583150
WmaijDS, D(norm sigma)=   0.0206051609
WabejDS, D(norm sigma)=   0.0022413304
WnmjeDS, D(norm sigma)=   0.0000262372
WbmfeDS, D(norm sigma)=  -0.0002280357
FDD_Fbe, D(norm sigma)=   0.8470759663
FDD_Fmj, D(norm sigma)=   1.4080708462
WmnijDD, D(norm sigma)=   0.5647336286
WabefDD, D(norm sigma)=   0.3576903717
WmbejDD, D(norm sigma)=  -1.2725662971
WmnefDD XAF, D(norm sigma)=   0.0056017793
WmnefDD XLI, D(norm sigma)=   0.0016939302
resetting norm
The G Matrix

                0                  1                  2                  3        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0088400404582
Norm of residual vector 0  after precondition    0.0088400404582
                     1   0.4040780343  -2.66e-04    8.84e-03      N
Norm of residual vector af preconditioning    0.0035605751024
Norm of final new C in schmidt_add():    0.999999999999999
Iter=5    L=5   resetting norm
SigmaSS, D(norm sigma)=   0.8699337855
FSD    , D(norm sigma)=   0.0026394676
WamefSD, D(norm sigma)=  -0.0276090300
WmnieSD, D(norm sigma)=   0.1135311903
WmaijDS, D(norm sigma)=   0.0303876080
WabejDS, D(norm sigma)=  -0.0014565447
WnmjeDS, D(norm sigma)=  -0.0002360747
WbmfeDS, D(norm sigma)=  -0.0009685211
FDD_Fbe, D(norm sigma)=   0.7648439642
FDD_Fmj, D(norm sigma)=   1.1610091720
WmnijDD, D(norm sigma)=   0.4461090331
WabefDD, D(norm sigma)=   0.2897932175
WmbejDD, D(norm sigma)=  -1.0444196077
WmnefDD XAF, D(norm sigma)=   0.0048002745
WmnefDD XLI, D(norm sigma)=   0.0002910992
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0025279320258
Norm of residual vector 0  after precondition    0.0025279320258
                     1   0.4040363643  -4.17e-05    2.53e-03      N
Norm of residual vector af preconditioning    0.0010652507674
Norm of final new C in schmidt_add():    1.000000000000000
Iter=6    L=6   resetting norm
SigmaSS, D(norm sigma)=   0.9153263610
FSD    , D(norm sigma)=   0.0005122212
WamefSD, D(norm sigma)=   0.0109572163
WmnieSD, D(norm sigma)=   0.0445816816
WmaijDS, D(norm sigma)=   0.0283710343
WabejDS, D(norm sigma)=  -0.0097746665
WnmjeDS, D(norm sigma)=   0.0007669132
WbmfeDS, D(norm sigma)=  -0.0010255236
FDD_Fbe, D(norm sigma)=   0.6239238770
FDD_Fmj, D(norm sigma)=   1.2175873713
WmnijDD, D(norm sigma)=   0.4921362659
WabefDD, D(norm sigma)=   0.3121198769
WmbejDD, D(norm sigma)=  -1.1700722891
WmnefDD XAF, D(norm sigma)=   0.0034689273
WmnefDD XLI, D(norm sigma)=   0.0012447284
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509

                5        

    0  -0.004975843487313
    1  -0.019005800611808
    2  -0.002563185462501
    3  -0.073683026517268
    4  -0.555981923094710
    5   1.809374085048557
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0010955200047
Norm of residual vector 0  after precondition    0.0010955200047
                     1   0.4040452431   8.88e-06    1.10e-03      N
Norm of residual vector af preconditioning    0.0004781098054
Norm of final new C in schmidt_add():    0.999999999999999
Iter=7    L=7   resetting norm
SigmaSS, D(norm sigma)=   1.1444996330
FSD    , D(norm sigma)=   0.0000713660
WamefSD, D(norm sigma)=   0.0189614179
WmnieSD, D(norm sigma)=   0.0147558393
WmaijDS, D(norm sigma)=   0.0341784501
WabejDS, D(norm sigma)=  -0.0103303376
WnmjeDS, D(norm sigma)=  -0.0003286284
WbmfeDS, D(norm sigma)=  -0.0014169477
FDD_Fbe, D(norm sigma)=   0.9134381145
FDD_Fmj, D(norm sigma)=   1.2691157877
WmnijDD, D(norm sigma)=   0.4076919094
WabefDD, D(norm sigma)=   0.2880165365
WmbejDD, D(norm sigma)=  -0.9927941781
WmnefDD XAF, D(norm sigma)=   0.0026876674
WmnefDD XLI, D(norm sigma)=   0.0007060560
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509
    6  -0.002277526281707 -0.010768019632238 -0.116623393967777  0.336087252550786 -0.382384185331791

                5                  6        

    0  -0.004975843487313  0.003959110737419
    1  -0.019005800611808 -0.017004684399246
    2  -0.002563185462501 -0.128754552907063
    3  -0.073683026517268  0.342811499761069
    4  -0.555981923094710 -0.384413640143858
    5   1.809374085048557 -0.579126486774915
    6  -0.582985977752888  2.029357469207883
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0003178259232
Norm of residual vector 0  after precondition    0.0003178259232
                     1   0.4040438859  -1.36e-06    3.18e-04      N
Norm of residual vector af preconditioning    0.0001209131387
Norm of final new C in schmidt_add():    1.000000000000000
Iter=8    L=8   resetting norm
SigmaSS, D(norm sigma)=   1.1440509738
FSD    , D(norm sigma)=   0.0008222999
WamefSD, D(norm sigma)=  -0.0381154970
WmnieSD, D(norm sigma)=   0.0520903109
WmaijDS, D(norm sigma)=   0.0382828807
WabejDS, D(norm sigma)=  -0.0183237228
WnmjeDS, D(norm sigma)=  -0.0014715295
WbmfeDS, D(norm sigma)=   0.0001867206
FDD_Fbe, D(norm sigma)=   0.7268761798
FDD_Fmj, D(norm sigma)=   1.2311289884
WmnijDD, D(norm sigma)=   0.4566016955
WabefDD, D(norm sigma)=   0.3297983335
WmbejDD, D(norm sigma)=  -1.1802050130
WmnefDD XAF, D(norm sigma)=   0.0048526712
WmnefDD XLI, D(norm sigma)=   0.0008308602
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509
    6  -0.002277526281707 -0.010768019632238 -0.116623393967777  0.336087252550786 -0.382384185331791
    7   0.011597415368271 -0.015823683863222  0.162652050878380 -0.211435535621020 -0.089875863951952

                5                  6                  7        

    0  -0.004975843487313  0.003959110737419  0.004242044966636
    1  -0.019005800611808 -0.017004684399246 -0.011418351712854
    2  -0.002563185462501 -0.128754552907063  0.165097440698585
    3  -0.073683026517268  0.342811499761069 -0.213606957279579
    4  -0.555981923094710 -0.384413640143858 -0.081357519977543
    5   1.809374085048557 -0.579126486774915  0.258917163655634
    6  -0.582985977752888  2.029357469207883  0.276671036346976
    7   0.261022437248830  0.272414652267999  2.083209408221222
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000905024668
Norm of residual vector 0  after precondition    0.0000905024668
                     1   0.4040430221  -8.64e-07    9.05e-05      N
Norm of residual vector af preconditioning    0.0000350956969
Norm of final new C in schmidt_add():    1.000000000000000
Iter=9    L=9   resetting norm
SigmaSS, D(norm sigma)=   1.2155799940
FSD    , D(norm sigma)=   0.0013068771
WamefSD, D(norm sigma)=  -0.0230200832
WmnieSD, D(norm sigma)=   0.0549197486
WmaijDS, D(norm sigma)=   0.0212409106
WabejDS, D(norm sigma)=  -0.0057605309
WnmjeDS, D(norm sigma)=  -0.0003877537
WbmfeDS, D(norm sigma)=  -0.0007569038
FDD_Fbe, D(norm sigma)=   0.9799411174
FDD_Fmj, D(norm sigma)=   1.5108216850
WmnijDD, D(norm sigma)=   0.4640041773
WabefDD, D(norm sigma)=   0.3096387546
WmbejDD, D(norm sigma)=  -1.1991260181
WmnefDD XAF, D(norm sigma)=   0.0039477922
WmnefDD XLI, D(norm sigma)=   0.0028598323
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509
    6  -0.002277526281707 -0.010768019632238 -0.116623393967777  0.336087252550786 -0.382384185331791
    7   0.011597415368271 -0.015823683863222  0.162652050878380 -0.211435535621020 -0.089875863951952
    8  -0.000526185967960 -0.005808885452776 -0.013096966011947 -0.022778472998973 -0.123577223862040

                5                  6                  7                  8        

    0  -0.004975843487313  0.003959110737419  0.004242044966636  0.002224516688873
    1  -0.019005800611808 -0.017004684399246 -0.011418351712854 -0.010756577503460
    2  -0.002563185462501 -0.128754552907063  0.165097440698585 -0.017594344228174
    3  -0.073683026517268  0.342811499761069 -0.213606957279579 -0.025831168985839
    4  -0.555981923094710 -0.384413640143858 -0.081357519977543 -0.127618083480257
    5   1.809374085048557 -0.579126486774915  0.258917163655634  0.291671142595404
    6  -0.582985977752888  2.029357469207883  0.276671036346976 -0.566013219883819
    7   0.261022437248830  0.272414652267999  2.083209408221222  0.273100025033348
    8   0.289765766010806 -0.565310744264526  0.274303814209406  2.045560066498812
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000316678137
Norm of residual vector 0  after precondition    0.0000316678137
                     1   0.4040428035  -2.19e-07    3.17e-05      N
Norm of residual vector af preconditioning    0.0000094358609
Norm of final new C in schmidt_add():    1.000000000000000
Iter=10   L=10  resetting norm
SigmaSS, D(norm sigma)=   1.5444571329
FSD    , D(norm sigma)=   0.0023094655
WamefSD, D(norm sigma)=  -0.0675081393
WmnieSD, D(norm sigma)=   0.1061745240
WmaijDS, D(norm sigma)=   0.0225870622
WabejDS, D(norm sigma)=  -0.0092924099
WnmjeDS, D(norm sigma)=  -0.0005012836
WbmfeDS, D(norm sigma)=  -0.0000485071
FDD_Fbe, D(norm sigma)=   1.0601335345
FDD_Fmj, D(norm sigma)=   1.6368979638
WmnijDD, D(norm sigma)=   0.4366052724
WabefDD, D(norm sigma)=   0.2838227551
WmbejDD, D(norm sigma)=  -1.0475268115
WmnefDD XAF, D(norm sigma)=   0.0043329820
WmnefDD XLI, D(norm sigma)=   0.0033841947
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509
    6  -0.002277526281707 -0.010768019632238 -0.116623393967777  0.336087252550786 -0.382384185331791
    7   0.011597415368271 -0.015823683863222  0.162652050878380 -0.211435535621020 -0.089875863951952
    8  -0.000526185967960 -0.005808885452776 -0.013096966011947 -0.022778472998973 -0.123577223862040
    9  -0.004892067200276  0.048095490102579  0.105062716298734 -0.046298267578436 -0.075410305237418

                5                  6                  7                  8                  9        

    0  -0.004975843487313  0.003959110737419  0.004242044966636  0.002224516688873 -0.002908104924239
    1  -0.019005800611808 -0.017004684399246 -0.011418351712854 -0.010756577503460  0.047030521395689
    2  -0.002563185462501 -0.128754552907063  0.165097440698585 -0.017594344228174  0.101791957862358
    3  -0.073683026517268  0.342811499761069 -0.213606957279579 -0.025831168985839 -0.052006755566386
    4  -0.555981923094710 -0.384413640143858 -0.081357519977543 -0.127618083480257 -0.076177344716080
    5   1.809374085048557 -0.579126486774915  0.258917163655634  0.291671142595404  0.125496015405572
    6  -0.582985977752888  2.029357469207883  0.276671036346976 -0.566013219883819 -0.140335294297111
    7   0.261022437248830  0.272414652267999  2.083209408221222  0.273100025033348 -0.198366808368662
    8   0.289765766010806 -0.565310744264526  0.274303814209406  2.045560066498812  0.700536460619816
    9   0.128697711322896 -0.144348504386958 -0.202835972696350  0.696687664514787  2.308315342525166
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000086710479
Norm of residual vector 0  after precondition    0.0000086710479
                     1   0.4040428270   2.35e-08    8.67e-06      N
Norm of residual vector af preconditioning    0.0000033373559
Norm of final new C in schmidt_add():    1.000000000000000
Iter=11   L=11  resetting norm
SigmaSS, D(norm sigma)=   0.9328605334
FSD    , D(norm sigma)=   0.0022668777
WamefSD, D(norm sigma)=  -0.0569724681
WmnieSD, D(norm sigma)=   0.1197551215
WmaijDS, D(norm sigma)=   0.0200874132
WabejDS, D(norm sigma)=  -0.0002074998
WnmjeDS, D(norm sigma)=  -0.0004940210
WbmfeDS, D(norm sigma)=  -0.0003724366
FDD_Fbe, D(norm sigma)=   0.9878338205
FDD_Fmj, D(norm sigma)=   1.5193801624
WmnijDD, D(norm sigma)=   0.5311835243
WabefDD, D(norm sigma)=   0.3592579095
WmbejDD, D(norm sigma)=  -1.3065484108
WmnefDD XAF, D(norm sigma)=   0.0073177315
WmnefDD XLI, D(norm sigma)=   0.0042831742
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509
    6  -0.002277526281707 -0.010768019632238 -0.116623393967777  0.336087252550786 -0.382384185331791
    7   0.011597415368271 -0.015823683863222  0.162652050878380 -0.211435535621020 -0.089875863951952
    8  -0.000526185967960 -0.005808885452776 -0.013096966011947 -0.022778472998973 -0.123577223862040
    9  -0.004892067200276  0.048095490102579  0.105062716298734 -0.046298267578436 -0.075410305237418
   10  -0.025010955662482  0.111720780609417  0.018070086760843 -0.044024145342535  0.194635675536379

                5                  6                  7                  8                  9        

    0  -0.004975843487313  0.003959110737419  0.004242044966636  0.002224516688873 -0.002908104924239
    1  -0.019005800611808 -0.017004684399246 -0.011418351712854 -0.010756577503460  0.047030521395689
    2  -0.002563185462501 -0.128754552907063  0.165097440698585 -0.017594344228174  0.101791957862358
    3  -0.073683026517268  0.342811499761069 -0.213606957279579 -0.025831168985839 -0.052006755566386
    4  -0.555981923094710 -0.384413640143858 -0.081357519977543 -0.127618083480257 -0.076177344716080
    5   1.809374085048557 -0.579126486774915  0.258917163655634  0.291671142595404  0.125496015405572
    6  -0.582985977752888  2.029357469207883  0.276671036346976 -0.566013219883819 -0.140335294297111
    7   0.261022437248830  0.272414652267999  2.083209408221222  0.273100025033348 -0.198366808368662
    8   0.289765766010806 -0.565310744264526  0.274303814209406  2.045560066498812  0.700536460619816
    9   0.128697711322896 -0.144348504386958 -0.202835972696350  0.696687664514787  2.308315342525166
   10  -0.140042077440005  0.150911801034961  0.223487394269881  0.180901578150588 -0.612900912000835

               10        

    0  -0.029610900658769
    1   0.103196233399762
    2   0.021879834413550
    3  -0.039126751266994
    4   0.196382444540104
    5  -0.136110441597759
    6   0.152425230148698
    7   0.223465986325755
    8   0.178689055177061
    9  -0.613330188774291
   10   2.195956268647909
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000027955695
Norm of residual vector 0  after precondition    0.0000027955695
                     1   0.4040428073  -1.97e-08    2.80e-06      N
Norm of residual vector af preconditioning    0.0000008381317
Norm of final new C in schmidt_add():    1.000000000000000
Iter=12   L=12  resetting norm
SigmaSS, D(norm sigma)=   1.4325702382
FSD    , D(norm sigma)=   0.0009171194
WamefSD, D(norm sigma)=  -0.0376758383
WmnieSD, D(norm sigma)=   0.0504864387
WmaijDS, D(norm sigma)=   0.0097020286
WabejDS, D(norm sigma)=  -0.0028379706
WnmjeDS, D(norm sigma)=  -0.0002502020
WbmfeDS, D(norm sigma)=   0.0000945101
FDD_Fbe, D(norm sigma)=   1.0709847241
FDD_Fmj, D(norm sigma)=   1.7267514633
WmnijDD, D(norm sigma)=   0.4712738969
WabefDD, D(norm sigma)=   0.3110647650
WmbejDD, D(norm sigma)=  -1.1995595450
WmnefDD XAF, D(norm sigma)=   0.0019564973
WmnefDD XLI, D(norm sigma)=   0.0021426413
resetting norm
The G Matrix

                0                  1                  2                  3                  4        

    0   0.493099809966908 -0.389310516486252 -0.032947935445493 -0.053761657042617  0.010432150829990
    1  -0.340923181644911  1.969400000855664  0.380953635604314  0.178279754297941 -0.052948951825242
    2  -0.016860132304116  0.413494123135638  1.650451723232392 -0.448651494345447 -0.115188171872406
    3  -0.039432687916011  0.160322101640402 -0.450910215552707  2.274613808914239 -0.521118576714679
    4   0.004723145175803 -0.064030015231466 -0.121656538026238 -0.525568991333975  1.919539902354635
    5   0.001183390055885 -0.013687830286994 -0.000096020175523 -0.069448011710574 -0.554998279983509
    6  -0.002277526281707 -0.010768019632238 -0.116623393967777  0.336087252550786 -0.382384185331791
    7   0.011597415368271 -0.015823683863222  0.162652050878380 -0.211435535621020 -0.089875863951952
    8  -0.000526185967960 -0.005808885452776 -0.013096966011947 -0.022778472998973 -0.123577223862040
    9  -0.004892067200276  0.048095490102579  0.105062716298734 -0.046298267578436 -0.075410305237418
   10  -0.025010955662482  0.111720780609417  0.018070086760843 -0.044024145342535  0.194635675536379
   11   0.010732416916851 -0.070109661872650 -0.115328858264915  0.165600918916058 -0.118419430548004

                5                  6                  7                  8                  9        

    0  -0.004975843487313  0.003959110737419  0.004242044966636  0.002224516688873 -0.002908104924239
    1  -0.019005800611808 -0.017004684399246 -0.011418351712854 -0.010756577503460  0.047030521395689
    2  -0.002563185462501 -0.128754552907063  0.165097440698585 -0.017594344228174  0.101791957862358
    3  -0.073683026517268  0.342811499761069 -0.213606957279579 -0.025831168985839 -0.052006755566386
    4  -0.555981923094710 -0.384413640143858 -0.081357519977543 -0.127618083480257 -0.076177344716080
    5   1.809374085048557 -0.579126486774915  0.258917163655634  0.291671142595404  0.125496015405572
    6  -0.582985977752888  2.029357469207883  0.276671036346976 -0.566013219883819 -0.140335294297111
    7   0.261022437248830  0.272414652267999  2.083209408221222  0.273100025033348 -0.198366808368662
    8   0.289765766010806 -0.565310744264526  0.274303814209406  2.045560066498812  0.700536460619816
    9   0.128697711322896 -0.144348504386958 -0.202835972696350  0.696687664514787  2.308315342525166
   10  -0.140042077440005  0.150911801034961  0.223487394269881  0.180901578150588 -0.612900912000835
   11   0.032867756034142  0.089814811506657 -0.132357139977971 -0.334736763309971 -0.373246248593063

               10                 11        

    0  -0.029610900658769  0.020482777166294
    1   0.103196233399762 -0.070996366954816
    2   0.021879834413550 -0.118074004423549
    3  -0.039126751266994  0.165307388837629
    4   0.196382444540104 -0.122245284145521
    5  -0.136110441597759  0.027562050188450
    6   0.152425230148698  0.089149009612176
    7   0.223465986325755 -0.128410235532762
    8   0.178689055177061 -0.338054997411856
    9  -0.613330188774291 -0.374662746353577
   10   2.195956268647909 -0.500901887039982
   11  -0.506405542247722  2.223852518920827
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000010266357
Norm of residual vector 0  after precondition    0.0000010266357
                     1   0.4040428153   8.00e-09    1.03e-06      N
Norm of residual vector af preconditioning    0.0000002139099
Norm of final new C in schmidt_add():    1.000000000000000
alpha

           1           2           3           4           5           6           7           8           9          10

    1  -0.9703919  -0.0304834   0.0705451  -0.1236094   0.0677404   0.0669457  -0.1101314  -0.1288530   0.0340866   0.0528662
    2  -0.2302663   0.0249308  -0.1828736   0.3171180  -0.1792673  -0.2483101   0.4173004   0.6044374  -0.1287599  -0.2006482
    3   0.0703818  -0.2436190   0.2981258  -0.6021700   0.3141554   0.1510847  -0.0315984   0.5656813   0.1190053   0.0026895
    4   0.0178871  -0.0976681   0.3075636  -0.3894479  -0.2196843  -0.1775805   0.3110736  -0.2418823  -0.2672490  -0.4470361
    5   0.0061567  -0.4484335   0.3081010   0.0222320  -0.3102191  -0.4000216   0.0588973  -0.1181109  -0.2426690   0.4804263
    6   0.0022337  -0.4565912   0.3060638   0.3533764  -0.2004856   0.3046893   0.1779780  -0.1195516   0.5172457  -0.1781348
    7   0.0007656  -0.5064113  -0.0508317   0.2836099   0.1614361   0.0073667  -0.5309766   0.2417899  -0.2112120  -0.2925643
    8  -0.0001851   0.2417453   0.1112951  -0.1120867  -0.3772483  -0.4167633  -0.4643445   0.0904718   0.4351418  -0.3697816
    9   0.0000549  -0.3330859  -0.4128179  -0.1134819   0.3619089  -0.4326349   0.0568603  -0.2442208  -0.0186723  -0.2502655
   10  -0.0000163   0.2374421   0.4606543   0.2536448   0.1007002  -0.0816090  -0.3151342   0.1773302  -0.3973450   0.0163032
   11  -0.0000053   0.1834952   0.3875723   0.2327741   0.4227597   0.0100925   0.2724463  -0.2295063  -0.0768845  -0.3581007
   12  -0.0000013   0.0640561   0.2042088   0.1418233   0.4377980  -0.5088864   0.0806201   0.0299476   0.4148995   0.2847604

          11          12

    1  -0.0039898  -0.0019086
    2   0.0277346   0.0232973
    3   0.1490122   0.1391460
    4  -0.4237307  -0.2626035
    5   0.3794510   0.0236254
    6  -0.1702540   0.2794052
    7  -0.0310851  -0.4339670
    8   0.2442334   0.0585309
    9  -0.0053462   0.5186873
   10  -0.3240130   0.5157208
   11   0.5713002  -0.0999333
   12  -0.3639780  -0.3094538
alpha_old

           1           2           3           4           5           6           7           8           9          10

    1   0.9703919   0.0328463  -0.0804010  -0.1200601   0.0875261   0.0403140   0.0942264  -0.1402074   0.0400817  -0.0163113
    2   0.2302663  -0.0259202   0.2195908   0.2998748  -0.2771358  -0.1572908  -0.3416626   0.6478867  -0.1622247   0.0430677
    3  -0.0703818   0.2516536  -0.3338409  -0.6015677   0.3045567  -0.0957642   0.1633666   0.5507702  -0.1162102  -0.1980913
    4  -0.0178870   0.0984202  -0.3742248  -0.3224827  -0.2800609  -0.0087866  -0.4164063  -0.1918736  -0.1350715   0.6554788
    5  -0.0061566   0.4589661  -0.2975772   0.0700452  -0.4518571   0.1978715  -0.2102110  -0.0818335   0.4147885  -0.4844647
    6  -0.0022336   0.4639959  -0.2818672   0.4192223   0.0252438  -0.4758848   0.1116771  -0.1803733  -0.3664241   0.0580580
    7  -0.0007654   0.5101066   0.1165571   0.2462462   0.1771482   0.4608081   0.3404259   0.2493369  -0.0853098   0.2897030
    8   0.0001850  -0.2403944  -0.1474746  -0.0660823  -0.5453104   0.2967079   0.4261699   0.0459719  -0.5783202  -0.1821368
    9  -0.0000549   0.3345515   0.4836648  -0.2481506   0.0212785   0.3600631  -0.3016154  -0.1998617  -0.2970398  -0.0471160
   10   0.0000159  -0.2132450  -0.4088950   0.2825356   0.1339636   0.4844722   0.0531490   0.2200142   0.2014193   0.2353045
   11   0.0000048  -0.1545796  -0.2989302   0.2066859   0.4386229   0.1844682  -0.4757495  -0.1689879  -0.4043228  -0.3409105

          11

    1  -0.0035646
    2  -0.0000663
    3  -0.1025529
    4   0.1860508
    5   0.0567558
    6  -0.3329302
    7   0.4499145
    8   0.0126910
    9  -0.4883715
   10  -0.5605729
   11   0.2923332
alpha_tot

           1           2           3           4           5           6           7           8           9          10

    1  -0.9703919   0.9703919  -0.0304834   0.0705451  -0.1236094   0.0677404   0.0669457  -0.1101314  -0.1288530   0.0340866
    2  -0.2302663   0.2302663   0.0249308  -0.1828736   0.3171180  -0.1792673  -0.2483101   0.4173004   0.6044374  -0.1287599
    3   0.0703818  -0.0703818  -0.2436190   0.2981258  -0.6021700   0.3141554   0.1510847  -0.0315984   0.5656813   0.1190053
    4   0.0178871  -0.0178870  -0.0976681   0.3075636  -0.3894479  -0.2196843  -0.1775805   0.3110736  -0.2418823  -0.2672490
    5   0.0061567  -0.0061566  -0.4484335   0.3081010   0.0222320  -0.3102191  -0.4000216   0.0588973  -0.1181109  -0.2426690
    6   0.0022337  -0.0022336  -0.4565912   0.3060638   0.3533764  -0.2004856   0.3046893   0.1779780  -0.1195516   0.5172457
    7   0.0007656  -0.0007654  -0.5064113  -0.0508317   0.2836099   0.1614361   0.0073667  -0.5309766   0.2417899  -0.2112120
    8  -0.0001851   0.0001850   0.2417453   0.1112951  -0.1120867  -0.3772483  -0.4167633  -0.4643445   0.0904718   0.4351418
    9   0.0000549  -0.0000549  -0.3330859  -0.4128179  -0.1134819   0.3619089  -0.4326349   0.0568603  -0.2442208  -0.0186723
   10  -0.0000163   0.0000159   0.2374421   0.4606543   0.2536448   0.1007002  -0.0816090  -0.3151342   0.1773302  -0.3973450
   11  -0.0000053   0.0000048   0.1834952   0.3875723   0.2327741   0.4227597   0.0100925   0.2724463  -0.2295063  -0.0768845
   12  -0.0000013   0.0000000   0.0640561   0.2042088   0.1418233   0.4377980  -0.5088864   0.0806201   0.0299476   0.4148995

          11          12          13          14          15          16          17          18          19          20

    1   0.0528662  -0.0039898  -0.0019086   0.0328463  -0.0804010  -0.1200601   0.0875261   0.0403140   0.0942264  -0.1402074
    2  -0.2006482   0.0277346   0.0232973  -0.0259202   0.2195908   0.2998748  -0.2771358  -0.1572908  -0.3416626   0.6478867
    3   0.0026895   0.1490122   0.1391460   0.2516536  -0.3338409  -0.6015677   0.3045567  -0.0957642   0.1633666   0.5507702
    4  -0.4470361  -0.4237307  -0.2626035   0.0984202  -0.3742248  -0.3224827  -0.2800609  -0.0087866  -0.4164063  -0.1918736
    5   0.4804263   0.3794510   0.0236254   0.4589661  -0.2975772   0.0700452  -0.4518571   0.1978715  -0.2102110  -0.0818335
    6  -0.1781348  -0.1702540   0.2794052   0.4639959  -0.2818672   0.4192223   0.0252438  -0.4758848   0.1116771  -0.1803733
    7  -0.2925643  -0.0310851  -0.4339670   0.5101066   0.1165571   0.2462462   0.1771482   0.4608081   0.3404259   0.2493369
    8  -0.3697816   0.2442334   0.0585309  -0.2403944  -0.1474746  -0.0660823  -0.5453104   0.2967079   0.4261699   0.0459719
    9  -0.2502655  -0.0053462   0.5186873   0.3345515   0.4836648  -0.2481506   0.0212785   0.3600631  -0.3016154  -0.1998617
   10   0.0163032  -0.3240130   0.5157208  -0.2132450  -0.4088950   0.2825356   0.1339636   0.4844722   0.0531490   0.2200142
   11  -0.3581007   0.5713002  -0.0999333  -0.1545796  -0.2989302   0.2066859   0.4386229   0.1844682  -0.4757495  -0.1689879
   12   0.2847604  -0.3639780  -0.3094538   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000

          21          22          23

    1   0.0400817  -0.0163113  -0.0035646
    2  -0.1622247   0.0430677  -0.0000663
    3  -0.1162102  -0.1980913  -0.1025529
    4  -0.1350715   0.6554788   0.1860508
    5   0.4147885  -0.4844647   0.0567558
    6  -0.3664241   0.0580580  -0.3329302
    7  -0.0853098   0.2897030   0.4499145
    8  -0.5783202  -0.1821368   0.0126910
    9  -0.2970398  -0.0471160  -0.4883715
   10   0.2014193   0.2353045  -0.5605729
   11  -0.4043228  -0.3409105   0.2923332
   12   0.0000000   0.0000000   0.0000000
Iter=13   L=2   The G Matrix

                0                  1        

    0   0.404042815290489  0.005642746975970
    1   0.000000000085701  1.550902952783606
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000010264921
Norm of residual vector 0  after precondition    0.0000010264921
                     1   0.4040428153  -4.22e-13    1.03e-06      N
Norm of residual vector af preconditioning    0.0000002139064
Norm of final new C in schmidt_add():    1.000000000000000
Iter=14   L=3   resetting norm
SigmaSS, D(norm sigma)=   2.1322620515
FSD    , D(norm sigma)=   0.0006818698
WamefSD, D(norm sigma)=  -0.0427428680
WmnieSD, D(norm sigma)=   0.0432662221
WmaijDS, D(norm sigma)=   0.0117642533
WabejDS, D(norm sigma)=  -0.0043117498
WnmjeDS, D(norm sigma)=  -0.0001797162
WbmfeDS, D(norm sigma)=  -0.0001081036
FDD_Fbe, D(norm sigma)=   1.1731597810
FDD_Fmj, D(norm sigma)=   2.1492661490
WmnijDD, D(norm sigma)=   0.4438436532
WabefDD, D(norm sigma)=   0.2550035031
WmbejDD, D(norm sigma)=  -0.9936646974
WmnefDD XAF, D(norm sigma)=   0.0010314850
WmnefDD XLI, D(norm sigma)=   0.0006535613
resetting norm
The G Matrix

                0                  1                  2        

    0   0.404042815290489  0.005642746975970 -0.000349774771546
    1   0.000000000085701  1.550902952783606  0.616524665482508
    2   0.000000560908324  0.616988541259768  2.613843397589286
  Root    EOM Energy     Delta E   Res. Norm    Conv?
Norm of residual vector 0  before precondition    0.0000002122870
Norm of residual vector 0  after precondition    0.0000002122870
                     1   0.4040428163   1.01e-09    2.12e-07      Y
Collapsing to only 1 vector(s).
alpha

           1           2           3

    1   1.0000000  -0.0061040  -0.0008154
    2   0.0000002  -0.9089856  -0.4165315
    3  -0.0000003   0.4167828  -0.9091209
alpha_old

           1           2

    1  -1.0000000  -0.0049201
    2   0.0000000  -0.9999879
alpha_tot

           1           2           3

    1   1.0000000  -0.0061040  -0.0008154
    2   0.0000002  -0.9089856  -0.4165315
    3  -0.0000003   0.4167828  -0.9091209

Procedure converged for 1 root(s).
Energy written to chkpt:Etot  -75.7461123703
EOM CCSD R0 for root 0 =   0.01704703709
Norm with produced ROHF-like quantities =    1.0000000000

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

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

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

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

    0  (  0) -0.000316707713115 -0.000142904076071  0.000108438439863 -0.000129005766393  0.000016998221155
    1  (  1) -0.037701691397468  0.004760313510855  0.010784257853916 -0.007033635474183  0.000039810420318
    2  (  2)  0.676798843234278  0.002645098304400 -0.034974366727880  0.020031414349672 -0.000105973265031

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

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

                         0     
                      (  5)    

    0  (  3) -0.039988171164687

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

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

    0  (  4)  0.091334593534853  0.001789335904909  0.027680765668676

Final Energetic Summary for Converged Roots of Irrep A1 
                     Excitation Energy              Total Energy
                (eV)     (cm^-1)     (au)             (au)
EOM State 1     10.995    88677.1   0.4040428163   -75.7461123703

Largest components of excited wave function #1:
	          2   0         0.6767988432
	          4   6         0.0913345935
	          3   5        -0.0399881712
	          1   0        -0.0377016914
	          2   2        -0.0349743667
	  2   2   0   0         0.1085387957
	  2   4   0   6        -0.0665796236
	  4   2   6   0        -0.0665796236
	  2   2   6   6         0.0566952190
	  2   2   0   1         0.0549889791


	Total # of sigma evaluations: 13
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*        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   0     1         No       0.4040428163   0.0170470371
	Labels for eigenvector 1:
	LIA 0 0, Lia 0 0, LIJAB 0 0, Lijab 0 0, LIjAb 0 0, 2LIjAb - LIjbA 0 0
Deleting old CC_LAMBDA data.
	Symmetry of left-hand state: A1 
	Symmetry of left-hand eigenvector: A1 
	Initial overlap of initial guess <L|R> =    0.9993310837
	Checking overlap of initial guess <L|R> =    1.0000000000

	          Solving Lambda Equations
	          ------------------------
	Iter     PseudoEnergy or Norm         RMS  
	----     ---------------------     --------
	   0         0.005560993830816    0.000e+00
	   1         0.007897678976419    3.424e-02
	   2         0.007727043979088    7.759e-03
	   3         0.007870518841856    2.603e-03
	   4         0.007863162250230    7.955e-04
	   5         0.007859634505165    2.183e-04
	   6         0.007851986770648    7.715e-05
	   7         0.007850705420517    2.314e-05
	   8         0.007850207845426    7.411e-06
	   9         0.007850153675470    1.888e-06
	  10         0.007850125767750    5.587e-07
	  11         0.007850116630542    2.331e-07
	  12         0.007850115668881    6.288e-08

	Initial  <L|R>  =        0.9858192373
	Normalizing L...
	L0 * R0 =        0.0000000000
	L1 * R1 =        0.9391357482
	L2 * R2 =        0.0608642518
	 <L|R>  =        1.0000000000
	Pseudoenergy or Norm of normalized L =    0.007963037615886

	Largest LIA Amplitudes:
	          2   0         0.6735918617
	          4   6         0.0919881678
	          3   5        -0.0373785077
	          1   0        -0.0354444979
	          2   2        -0.0326422603
	          4   8         0.0265972431
	          2   3         0.0192351356
	          1   2         0.0103561821
	          1   3        -0.0063070253
	          1   1         0.0044117827

	Largest LIjAb Amplitudes:
	  2   2   0   0         0.1111729831
	  2   4   0   6        -0.0754258150
	  4   2   6   0        -0.0754258150
	  2   2   0   1         0.0595658020
	  2   2   1   0         0.0595658020
	  2   2   6   6         0.0544053883
	  2   3   0   5         0.0419852167
	  3   2   5   0         0.0419852167
	  2   4   0   8        -0.0361400854
	  4   2   8   0        -0.0361400854

	Iterations converged.

******************************************************************************
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system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*        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     1A1     0.4040428163   0.01704704
XI_IA amplitudes: Norm=   0.2214531197, Dot=   0.0490414842
XI amplitudes   : Norm=   1.2743863060, Dot=   1.6240604568
******************************************************************************
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system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:29:45 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         0.159259726359106    0.000e+00
	   1         0.209424242119018    3.277e-02
	   2         0.224660650877852    1.736e-02
	   3         0.231079691182014    6.372e-03
	   4         0.232534886970714    1.770e-03
	   5         0.232640362858692    3.336e-04
	   6         0.232643767984637    7.482e-05
	   7         0.232644996408853    1.565e-05
	   8         0.232645119993229    2.896e-06
	   9         0.232645144085744    5.008e-07
	  10         0.232645145494844    1.527e-07
	  11         0.232645143938492    2.517e-08

	Largest LIA Amplitudes:
	          2   0         0.0920330395
	          4   6        -0.0631332834
	          2   1         0.0437026855
	          4   8        -0.0348995236
	          3   5         0.0270728849
	          1   2        -0.0111939534
	          1   3         0.0111772133
	          2   2        -0.0100877742
	          2   3        -0.0100822083
	          1   0         0.0095633626

	Largest LIjAb Amplitudes:
	  3   3   5   5        -0.0532297448
	  4   4   6   6        -0.0380526104
	  4   4   8   8        -0.0307940016
	  4   4   6   8        -0.0285385269
	  4   4   8   6        -0.0285385269
	  3   4   5   8         0.0212718505
	  4   3   8   5         0.0212718505
	  3   4   5   6         0.0210558775
	  4   3   6   5         0.0210558775
	  1   3   3   5        -0.0188799036

	Iterations converged.

Norm of Zeta:    0.232645143938492
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
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			**************************
			*                        *
			*        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     1A1     0.4040428163   0.01704704

	Energies re-computed from CC density:
	-------------------------------------
	One-electron energy        =    0.953764875450249
	IJKL energy                =    0.055629058251391
	IJKA energy                =   -0.137915049429428
	IJAB energy                =   -0.185298333865980
	IBJA energy                =   -0.452958699422711
	CIAB energy                =   -0.023039076411712
	ABCD energy                =    0.041942231896570
	Total two-electron energy  =   -0.701639868981870
	Total EOM CCSD correlation energy        =    0.252125006468379
	CCSD correlation + EOM excitation energy =    0.252125005952343
	Total EOM CCSD energy                    =  -75.746112369827330

	Virial Theorem Data:
	--------------------
	Kinetic energy (ref)   =   75.854506587236472
	Kinetic energy (corr)  =    0.286949433711527
	Kinetic energy (total) =   76.141456020947999
	-V/T (ref)             =    2.001894822015538
	-V/T (corr)            =    1.529423628348278
	-V/T (total)           =    2.000114250057070

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    1.575292070443765
	IJKL energy                =   -6.796913452440380
	IJKA energy                =    1.271804385870571
	IJAB energy                =   -0.185298333865980
	IBJA energy                =    4.368337180977084
	CIAB energy                =   -0.023039076411712
	ABCD energy                =    0.041942231896570
	Total two-electron energy  =   -1.323167063973847
	Total EOM CCSD correlation energy        =    0.252125006469918
	CCSD correlation + EOM excitation energy =    0.252125005952343
	Total EOM CCSD energy                    =  -75.746112369825781

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    1.575292070443765
	IJKL energy                =   -6.796913452440378
	IJKA energy                =    1.271804385870571
	IJAB energy                =   -0.282000924547630
	IBJA energy                =    4.465039771658732
	CIAB energy                =   -0.023039076411712
	ABCD energy                =    0.041942231896570
	Total two-electron energy  =   -1.323167063973847
	Total EOM CCSD correlation energy        =    0.252125006469918
	CCSD correlation + EOM excitation energy =    0.252125005952343
	Total EOM CCSD energy                    =  -75.746112369825781
******************************************************************************
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system time =       0.10 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '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        1.13243401
     2      2          0        0.86203322
     2      3          0        0.94177456
     2      4          0        0.66722421
     2      5          1        1.41220632
     2      6          1        1.07782538
     2      7          1        0.85268825
     2      8          1        0.58679308
     2      9          1        0.33088918
     2     10          1        0.22899323
     3     11          0        0.38467384
     3     12          0        0.56889544
     1     13          0        0.38467384
     1     14          0        0.56889544


 -Atomic bond populations :

           1           2           3

    1   1.1729092  -0.7057628   0.3943330
    2  -0.7057628   8.1372690  -0.7057628
    3   0.3943330  -0.7057628   1.1729092


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            0.953569        +0.046431
       2            8.092861        -0.092861
       3            0.953569        +0.046431


 --------------------------------------------------------------
                *** 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  =  -1.20415618e-45 C*m  =  -0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -9.41286816e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   0.23435 D  =   7.81715575e-31 C*m  =   0.09220129 a.u.
    |mu|   =   0.23435 D  =   7.81715575e-31 C*m  =   0.09220129 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       -0.87376201     0.00000000   -0.13645813    0.04232546
       2      -22.19253570    -0.00000000    0.00000000   -0.00198117
       3       -0.87376201     0.00000000    0.13645813    0.04232546


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1             -1.10332697           -1.47032612           -1.32733163
       2          -1235.17677487        -1238.45271112        -1239.60732990
       3             -1.10332697           -1.47032612           -1.32733163

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.44213498
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.44213498


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              0.19700127           -0.16999788           -0.02700339
       2              2.56883043           -0.70710583           -1.86172460
       3              0.19700127           -0.16999788           -0.02700339

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000           -1.44213498
       2             -0.00000000           -0.00000000           -0.00000000
       3             -0.00000000           -0.00000000            1.44213498


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1              0.31043050
       2            295.48999706
       3              0.31043050


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

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

    Mass-velocity (p^4) term     :   -0.250264561651600
    One-electron Darwin term     :   0.197786850946450
    Total one-electron MVD terms :   -0.052477710705150

******************************************************************************
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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     0.095705301067     0.008187711854
       2        0.000000000000     0.000000000000    -0.016375423708
       3        0.000000000000    -0.095705301067     0.008187711854

******************************************************************************
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Wed Mar 12 18:29:45 2008

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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:29:45 2008

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