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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:39:43 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 MP2 optimization via analytic gradients.

The following programs will be executed:

 input
 REPEAT 20
 20
  cints
  cscf
  transqt2
  ccsort
  mp2
  oeprop
  transqt --backtr
  cints --deriv1
  optking --opt_step
 END
 psiclean

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:43 2008

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

  LABEL       =	6-31G** MP2 H2O
  SHOWNORM    =	0
  PUREAM      =	0
  PRINT_LVL   =	1

  Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices

           1           2           3

    1   0.0000000   0.0000000   0.0000000
    2   0.0000000   0.0000000   1.8897260
    3   1.8405477   0.0000000  -0.4283089

  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.000000000000
        HYDROGEN      0.000000000000     0.000000000000     1.889725988579
        HYDROGEN      1.840547697619     0.000000000000    -0.428308866009


  -Rotational constants (cm-1) :
    A =   24.35463  B =   13.63610  C =    8.74166
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.131510165113     0.000000000000
        HYDROGEN      1.479940996653     1.043580877461    -0.000000000000
        HYDROGEN     -1.479940996653     1.043580877461    -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 (  5484.67166000     0.00183107)
           (   825.23494600     0.01395017)
           (   188.04695800     0.06844508)
           (    52.96450000     0.23271434)
           (    16.89757040     0.47019290)
           (     5.79963534     0.35852085) )
        (S (    15.53961625    -0.11077755)
           (     3.59993359    -0.14802626)
           (     1.01376175     1.13076701) )
        (S (     0.27000582     1.00000000) )
        (P (    15.53961625     0.07087427)
           (     3.59993359     0.33975284)
           (     1.01376175     0.72715858) )
        (P (     0.27000582     1.00000000) )
        (D (     0.80000000     1.00000000) )
       )

   -Basis set on unique center 2:
      ( (S (    18.73113696     0.03349460)
           (     2.82539437     0.23472695)
           (     0.64012169     0.81375733) )
        (S (     0.16127776     1.00000000) )
        (P (     1.10000000     1.00000000) )
       )


  -BASIS SET INFORMATION:
    Total number of shells = 12
    Number of primitives   = 20
    Number of AO           = 25
    Number of SO           = 25

    Irrep    Number of SO
    -----    ------------
      1           12
      2            2
      3            4
      4            7


  -Unique atoms in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165113
        HYDROGEN     -0.000000000000     1.479940996653     1.043580877461


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165113
        HYDROGEN     -0.000000000000     1.479940996653     1.043580877461
        HYDROGEN     -0.000000000000    -1.479940996653     1.043580877461


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069592187390
        HYDROGEN     -0.000000000000     0.783151105291     0.552239257844
        HYDROGEN     -0.000000000000    -0.783151105291     0.552239257844


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165113
        HYDROGEN     -0.000000000000     1.479940996653     1.043580877461
        HYDROGEN     -0.000000000000    -1.479940996653     1.043580877461


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

    Nuclear Repulsion Energy (a.u.) =       8.804687290999

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.0000000   0.0000000
    3   1.0000000   1.5663022   0.0000000

    Note: To print *all* bond angles, out-of-plane
          angles, and torsion angles set print = 3


******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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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                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 13617 two-electron integrals to IWL file 33

******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 6-31G** MP2 H2O
  wfn          = MP2
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.8046872909987
  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 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.336125e-02

  Using core guess 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 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -68.3548843162    7.715957e+01    0.000000e+00    0.000000e+00
    2       -71.3777628421    3.022879e+00    1.399601e-01    1.175783e+00
    3       -75.8950385812    4.517276e+00    1.321230e-01    8.860959e-01
    4       -76.0105072924    1.154687e-01    3.342620e-03    1.777807e-01
    5       -76.0171082477    6.600955e-03    1.087341e-03    3.660637e-02
    6       -76.0172750266    1.667789e-04    1.631839e-04    1.105642e-02
    7       -76.0172961424    2.111579e-05    8.028996e-05    3.795642e-03
    8       -76.0172965569    4.145115e-07    1.112082e-05    3.044370e-04
    9       -76.0172965711    1.418182e-08    3.058291e-06    6.058786e-05
   10       -76.0172965718    7.222667e-10    7.688486e-07    1.135728e-05
   11       -76.0172965718    1.453770e-11    8.776689e-08    1.414942e-06
   12       -76.0172965718    2.188472e-12    4.924212e-08    5.031535e-07
   13       -76.0172965718    0.000000e+00    4.096309e-09    3.847156e-08
   14       -76.0172965718    1.421085e-14    5.212206e-10    9.017730e-09
   15       -76.0172965718    5.684342e-14    1.019475e-10    4.425818e-09
   16       -76.0172965718   -4.263256e-14    1.512737e-11    3.058840e-10

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.568999     2A1     -1.320609     1B2     -0.678724  
   3A1     -0.563930     1B1     -0.495004  


  Unoccupied orbitals
   4A1      0.202466     2B2      0.292719     3B2      0.981164  
   5A1      1.056318     6A1      1.129179     2B1      1.168639  
   4B2      1.294985     7A1      1.413596     1A2      1.802875  
   8A1      1.806916     3B1      1.918871     9A1      2.513249  
   5B2      2.537822     6B2      2.713577     2A2      2.921065  
   4B1      2.947486    10A1      3.291755    11A1      3.620730  
   7B2      3.874917    12A1      4.077741  


      * SCF total energy   =     -76.017296571842
        kinetic energy     =      75.657182102721
        nuc. attr. energy  =    -198.046615211838
        elec. rep. energy  =      46.372136537275
        potential energy   =    -151.674478674563
        virial theorem     =       1.995262729861
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:43 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	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        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      8.80468729099867
	SCF energy          (chkpt) =    -76.01729657184156

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	False
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      8.80468729099867
	SCF energy          (chkpt) =    -76.01729657184156

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> 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          =   -122.38943310911625
	Two-electron (AA) energy     =     14.32515340535290
	Two-electron (BB) energy     =     14.32515340535290
	Two-electron (AB) energy     =     23.24229584092316
	Two-electron energy          =     37.56744924627606
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.01729657184153
******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			*************************
			*                       *
			*          MP2          *
			*                       *
			*************************

	Nuclear rep. energy     =    8.804687290998672
	SCF energy              =  -76.017296571841555

	Input parameters:
	-----------------
	Wave function 	=	MP2
	Reference WFN 	=	RHF
	Derivative    	=	FIRST
	Cache Level   	=	2
	Cache Type    	=	LOW
	Memory (MB)   	=	256.0
	Print Level   	=	0
	OPDM          	=	NO
	SCS           	=	FALSE

        MP2 correlation energy      =   -0.202428539090898
      * MP2 total energy            =  -76.219725110932458

	Trace of onepdm =    0.000000000000000

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.226556388093215
	IJKL energy                =   -0.660829285214160
	IJKA energy                =   -0.048691691168654
	IJAB energy                =   -0.404857078181795
	IBJA energy                =    0.685393127376673
	MP2 correlation energy    =   -0.202428539094721
	Total MP2 energy          =  -76.219725110936281

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.226556388093215
	IJKL energy                =   -0.660829285214160
	IJKA energy                =   -0.048691691168654
	IJAB energy                =   -0.436216637622010
	IBJA energy                =    0.716752686816889
	Total two-electron energy  =   -0.428984927187935
	MP2 correlation energy    =   -0.202428539094720
	Total MP2 energy          =  -76.219725110936281
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:44 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 18:39:44 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 : '6-31G** MP2 H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    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)
  ------  ----        ---      -----------
     1      1          0        1.99512700
     1      2          0        0.90671737
     1      3          0        0.92675536
     1      4          1        1.12288830
     1      5          1        0.79536269
     1      6          1        0.91179561
     1      7          1        0.84657142
     1      8          1        0.46167010
     1      9          1        0.64019770
     1     10          2        0.00071285
     1     11          2        0.00442313
     1     12          2        0.00630444
     1     13          2        0.00820885
     1     14          2        0.01690758
     1     15          2        0.00142011
     2     16          0        0.46703629
     2     17          0        0.17223003
     2     18          1        0.01037084
     2     19          1        0.01513890
     2     20          1        0.01269267
     3     21          0        0.46703629
     3     22          0        0.17223003
     3     23          1        0.01037084
     3     24          1        0.01513890
     3     25          1        0.01269267


 -Atomic bond populations :

           1           2           3

    1   7.1569771   0.2732817   0.2732817
    2   0.2732817   0.3543583  -0.0242389
    3   0.2732817  -0.0242389   0.3543583


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.645063        -0.645063
       2            0.677469        +0.322531
       3            0.677469        +0.322531


 --------------------------------------------------------------
                *** 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  =  -3.34446881e-45 C*m  =  -0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   4.38286674e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.13913 D  =   7.13537397e-30 C*m  =   0.84159858 a.u.
    |mu|   =   2.13913 D  =   7.13537397e-30 C*m  =   0.84159858 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      8            0.0000000000          0.0000000000         -0.1315101651
    2      1           -0.0000000000          1.4799409967          1.0435808775
    3      1           -0.0000000000         -1.4799409967          1.0435808775


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29491549     0.00000000   -0.00000000   -0.12065621
       2       -1.00038651    -0.00000000   -0.01306456   -0.01658669
       3       -1.00038651    -0.00000000    0.01306456   -0.01658669


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1215.13211289        -1218.47043658        -1217.30325446
       2             -1.35743275           -1.75973597           -1.62181029
       3             -1.35743275           -1.75973597           -1.62181029

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.47359623
       3             -0.00000000            0.00000000           -1.47359623


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.83648842           -1.50183526           -0.33465315
       2              0.22222692           -0.18007630           -0.04215062
       3              0.22222692           -0.18007630           -0.04215062

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.47359623
       3             -0.00000000            0.00000000           -1.47359623


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.52985273
       2              0.37711597
       3              0.37711597


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

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

    Mass-velocity (p^4) term     :   -0.245509070711325
    One-electron Darwin term     :   0.194478795751623
    Total one-electron MVD terms :   -0.051030274959701

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

	Input Parameters:
	-----------------
	Wavefunction           =  MP2
	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    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         8.8046872910
	Total SCF Energy            =       -76.0172965718

	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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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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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                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -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..


  -MP2 forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.041723782064
       2        0.000000000000     0.028509698108     0.020861891032
       3        0.000000000000    -0.028509698108     0.020861891032

******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1315101651
  1.0     1.00782503  -0.0000000000   1.4799409967   1.0435808775
  1.0     1.00782503  -0.0000000000  -1.4799409967   1.0435808775
                       0.0000000000   0.0000000000  -0.0417237821
                       0.0000000000   0.0285096981   0.0208618910
                       0.0000000000  -0.0285096981   0.0208618910

Generating simple internals

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00000000)
    (2 1 3) (1.00000000)
Bends
    (3 2 1 3) (103.10000000)

Putting simple, possibly redundant, internal coordinates in intco.dat.
 
 ** Taking normal optimization step. **

Current MP2 energy before step       -76.2197251109

Taking geometry step number 1

BuB^t Determinant: 2.370024e+00

Generating empirical Hessian.

Force Constants read from PSIF_OPTKING

No BFGS update performed.

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00000000   -0.29082670   -0.03917089    0.96082911
 2    1.00000000   -0.29082670   -0.03917089    0.96082911
 3    1.79943446   -0.01145358   -0.01641952    1.78301494
   MAX force:    0.2908267048   RMS force:    0.2375510675

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.018474328984  0.000387291247
    3  0.000140911503  0.000000046094
    4  0.000000025395  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1276610204
  1.0   0.0000000000   1.4126532533   1.0130365179
  1.0   0.0000000000  -1.4126532533   1.0130365179

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:45 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 13617 two-electron integrals to IWL file 33

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 6-31G** MP2 H2O
  wfn          = MP2
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1659541442146

  using old vector from file30 as initial guess
  energy from old vector:   -76.01729657

  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 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.197088e-02


  Reading Occupations from checkpoint file.

  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 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -76.0217403928    8.518769e+01    0.000000e+00    0.000000e+00
    2       -76.0225766406    8.362478e-04    5.571081e-04    1.039989e-02
    3       -76.0226518818    7.524123e-05    1.572373e-04    5.413033e-03
    4       -76.0226678096    1.592774e-05    7.569211e-05    1.698024e-03
    5       -76.0226691432    1.333591e-06    2.912719e-05    4.860820e-04
    6       -76.0226692365    9.333822e-08    9.772073e-06    1.146970e-04
    7       -76.0226692393    2.804811e-09    1.602940e-06    1.840602e-05
    8       -76.0226692394    5.540812e-11    1.613397e-07    2.381965e-06
    9       -76.0226692394    3.097966e-12    3.866592e-08    5.632382e-07
   10       -76.0226692394   -1.421085e-14    5.810994e-09    5.384244e-08
   11       -76.0226692394    5.684342e-14    4.583110e-10    1.389876e-08
   12       -76.0226692394   -2.842171e-14    1.892388e-10    3.842910e-09
   13       -76.0226692394    2.842171e-14    2.751722e-11    7.225468e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.562589     2A1     -1.340523     1B2     -0.697094  
   3A1     -0.572938     1B1     -0.497855  


  Unoccupied orbitals
   4A1      0.210954     2B2      0.303608     3B2      0.993938  
   5A1      1.089771     6A1      1.133075     2B1      1.168273  
   4B2      1.294623     7A1      1.423211     8A1      1.798874  
   1A2      1.808536     3B1      1.916984     9A1      2.568002  
   5B2      2.587115     6B2      2.798745     2A2      2.961657  
   4B1      3.002088    10A1      3.364591    11A1      3.700853  
   7B2      3.929680    12A1      4.095911  


      * SCF total energy   =     -76.022669239356
        kinetic energy     =      75.800405470942
        nuc. attr. energy  =    -198.835652990253
        elec. rep. energy  =      47.012578279955
        potential energy   =    -151.823074710298
        virial theorem     =       1.997076348797
        wavefunction norm  =       1.000000000000
******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:45 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	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        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16595414421461
	SCF energy          (chkpt) =    -76.02266923935581

	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 =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	False
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16595414421461
	SCF energy          (chkpt) =    -76.02266923935581

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> 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          =   -123.03524751931100
	Two-electron (AA) energy     =     14.44415810117349
	Two-electron (BB) energy     =     14.44415810117349
	Two-electron (AB) energy     =     23.40246603456709
	Two-electron energy          =     37.84662413574058
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02266923935582
******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			*************************
			*                       *
			*          MP2          *
			*                       *
			*************************

	Nuclear rep. energy     =    9.165954144214609
	SCF energy              =  -76.022669239355807

	Input parameters:
	-----------------
	Wave function 	=	MP2
	Reference WFN 	=	RHF
	Derivative    	=	FIRST
	Cache Level   	=	2
	Cache Type    	=	LOW
	Memory (MB)   	=	256.0
	Print Level   	=	0
	OPDM          	=	NO
	SCS           	=	FALSE

        MP2 correlation energy      =   -0.199703044549616
      * MP2 total energy            =  -76.222372283905429

	Trace of onepdm =    0.000000000000000

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.230228537105505
	IJKL energy                =   -0.639672835603226
	IJKA energy                =   -0.051543220224981
	IJAB energy                =   -0.399406089099232
	IBJA energy                =    0.660690563276415
	MP2 correlation energy    =   -0.199703044545520
	Total MP2 energy          =  -76.222372283901322

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.230228537105505
	IJKL energy                =   -0.639672835603226
	IJKA energy                =   -0.051543220224981
	IJAB energy                =   -0.429307028886900
	IBJA energy                =    0.690591503064083
	Total two-electron energy  =   -0.429931581651025
	MP2 correlation energy    =   -0.199703044545520
	Total MP2 energy          =  -76.222372283901322
******************************************************************************
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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 18:39:45 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 : '6-31G** MP2 H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    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)
  ------  ----        ---      -----------
     1      1          0        1.99508538
     1      2          0        0.90130303
     1      3          0        0.91054903
     1      4          1        1.12167348
     1      5          1        0.81214267
     1      6          1        0.92755162
     1      7          1        0.84485393
     1      8          1        0.45038083
     1      9          1        0.63652699
     1     10          2        0.00142310
     1     11          2        0.00442518
     1     12          2        0.00655108
     1     13          2        0.00697117
     1     14          2        0.01760704
     1     15          2        0.00049714
     2     16          0        0.48764539
     2     17          0        0.15153349
     2     18          1        0.01175273
     2     19          1        0.01627334
     2     20          1        0.01402422
     3     21          0        0.48764539
     3     22          0        0.15153349
     3     23          1        0.01175273
     3     24          1        0.01627334
     3     25          1        0.01402422


 -Atomic bond populations :

           1           2           3

    1   7.1311489   0.2877588   0.2877588
    2   0.2877588   0.3507301  -0.0274326
    3   0.2877588  -0.0274326   0.3507301


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.637542        -0.637542
       2            0.681229        +0.318771
       3            0.681229        +0.318771


 --------------------------------------------------------------
                *** 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  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   2.35689394e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.13760 D  =   7.13024494e-30 C*m  =   0.84099362 a.u.
    |mu|   =   2.13760 D  =   7.13024494e-30 C*m  =   0.84099362 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      8            0.0000000000          0.0000000000         -0.1276610204
    2      1            0.0000000000          1.4126532533          1.0130365179
    3      1            0.0000000000         -1.4126532533          1.0130365179


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.29985715     0.00000000    0.00000000   -0.12545491
       2       -1.00555899     0.00000000    0.01839414    0.00371534
       3       -1.00555899     0.00000000   -0.01839414    0.00371534


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.99670770        -1218.21806862        -1217.05147643
       2             -1.40338302           -1.91894103           -1.74554033
       3             -1.40338302           -1.91894103           -1.74554033

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.61676165
       3              0.00000000            0.00000000           -1.61676165


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.75870988           -1.46265104           -0.29605884
       2              0.28590511           -0.22965291           -0.05625220
       3              0.28590511           -0.22965291           -0.05625220

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.61676165
       3              0.00000000            0.00000000           -1.61676165


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.47895886
       2              0.40328783
       3              0.40328783


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

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

    Mass-velocity (p^4) term     :   -0.245484045004412
    One-electron Darwin term     :   0.194449117178863
    Total one-electron MVD terms :   -0.051034927825549

******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  MP2
	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    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1659541442
	Total SCF Energy            =       -76.0226692394

	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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user time   =       0.05 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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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                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -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..


  -MP2 forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.003155934972
       2        0.000000000000    -0.002543049850     0.001577967486
       3        0.000000000000     0.002543049850     0.001577967486

******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276610204
  1.0     1.00782503   0.0000000000   1.4126532533   1.0130365179
  1.0     1.00782503   0.0000000000  -1.4126532533   1.0130365179
                       0.0000000000   0.0000000000  -0.0031559350
                       0.0000000000  -0.0025430499   0.0015779675
                       0.0000000000   0.0025430499   0.0015779675

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96082911)
    (2 1 3) (0.96082911)
Bends
    (3 2 1 3) (102.15923085)
 
 ** Taking normal optimization step. **

Current MP2 energy before step       -76.2223722839

Taking geometry step number 2

BuB^t Determinant: 2.564798e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 1 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96082911    0.00813327    0.00001292    0.96084203
 2    0.96082911    0.00813327    0.00001292    0.96084203
 3    1.78301494    0.02236536    0.02947103    1.81248597
   MAX force:    0.0223653620   RMS force:    0.0145202114

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.006247040388  0.000085179617
    3  0.000047158681  0.000000000159
    4  0.000000000058  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1253192903
  1.0   0.0000000000   1.4293272642   0.9944540396
  1.0   0.0000000000  -1.4293272642   0.9944540396

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:46 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 13617 two-electron integrals to IWL file 33

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:47 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 6-31G** MP2 H2O
  wfn          = MP2
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1617066882380

  using old vector from file30 as initial guess
  energy from old vector:   -76.02266924

  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 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.200643e-02


  Reading Occupations from checkpoint file.

  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 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -76.0228534012    8.518456e+01    0.000000e+00    0.000000e+00
    2       -76.0228829389    2.953773e-05    1.241460e-04    2.301952e-03
    3       -76.0228845500    1.611097e-06    2.888524e-05    5.868743e-04
    4       -76.0228846370    8.704698e-08    6.024852e-06    1.375026e-04
    5       -76.0228846545    1.749294e-08    2.823912e-06    6.691273e-05
    6       -76.0228846558    1.223739e-09    1.065247e-06    1.379128e-05
    7       -76.0228846558    6.119194e-11    2.707207e-07    2.584931e-06
    8       -76.0228846558    1.136868e-12    2.115008e-08    3.441520e-07
    9       -76.0228846558    8.526513e-14    6.102726e-09    9.100123e-08
   10       -76.0228846558    1.421085e-14    6.412921e-10    1.162939e-08
   11       -76.0228846558    0.000000e+00    1.516695e-10    4.147979e-09
   12       -76.0228846558   -4.263256e-14    3.659457e-11    7.359170e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561640     2A1     -1.339035     1B2     -0.700265  
   3A1     -0.569458     1B1     -0.497167  


  Unoccupied orbitals
   4A1      0.211242     2B2      0.303745     3B2      1.000140  
   5A1      1.085619     6A1      1.132377     2B1      1.168755  
   4B2      1.294674     7A1      1.416370     1A2      1.804715  
   8A1      1.812355     3B1      1.922882     9A1      2.566541  
   5B2      2.576763     6B2      2.799232     2A2      2.971763  
   4B1      2.990689    10A1      3.369491    11A1      3.701730  
   7B2      3.923617    12A1      4.103317  


      * SCF total energy   =     -76.022884655820
        kinetic energy     =      75.797438305935
        nuc. attr. energy  =    -198.831490823400
        elec. rep. energy  =      47.011167861645
        potential energy   =    -151.820322961755
        virial theorem     =       1.997034493615
        wavefunction norm  =       1.000000000000
******************************************************************************
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Wed Mar 12 18:39:47 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:47 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	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        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16170668823795
	SCF energy          (chkpt) =    -76.02288465582001

	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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user time   =       0.02 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 18:39:47 2008


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


	Input parameters:
	-----------------
	Wave function   =	MP2
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	False
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16170668823795
	SCF energy          (chkpt) =    -76.02288465582001

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> 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          =   -123.03405251746490
	Two-electron (AA) energy     =     14.44546538960548
	Two-electron (BB) energy     =     14.44546538960548
	Two-electron (AB) energy     =     23.40399578380147
	Two-electron energy          =     37.84946117340694
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02288465582001
******************************************************************************
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user time   =       0.02 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 18:39:47 2008

			*************************
			*                       *
			*          MP2          *
			*                       *
			*************************

	Nuclear rep. energy     =    9.161706688237953
	SCF energy              =  -76.022884655820008

	Input parameters:
	-----------------
	Wave function 	=	MP2
	Reference WFN 	=	RHF
	Derivative    	=	FIRST
	Cache Level   	=	2
	Cache Type    	=	LOW
	Memory (MB)   	=	256.0
	Print Level   	=	0
	OPDM          	=	NO
	SCS           	=	FALSE

        MP2 correlation energy      =   -0.199563979486874
      * MP2 total energy            =  -76.222448635306876

	Trace of onepdm =   -0.000000000000000

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.230459204481168
	IJKL energy                =   -0.638797896070969
	IJKA energy                =   -0.051732129099068
	IJAB energy                =   -0.399127958973747
	IBJA energy                =    0.659634800170876
	MP2 correlation energy    =   -0.199563979491741
	Total MP2 energy          =  -76.222448635311750

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.230459204481168
	IJKL energy                =   -0.638797896070969
	IJKA energy                =   -0.051732129099068
	IJAB energy                =   -0.428962916792169
	IBJA energy                =    0.689469757989297
	Total two-electron energy  =   -0.430023183972909
	MP2 correlation energy    =   -0.199563979491741
	Total MP2 energy          =  -76.222448635311750
******************************************************************************
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user time   =       0.02 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 18:39:47 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 : '6-31G** MP2 H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    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)
  ------  ----        ---      -----------
     1      1          0        1.99507276
     1      2          0        0.90004594
     1      3          0        0.90925373
     1      4          1        1.12127663
     1      5          1        0.81045022
     1      6          1        0.93171284
     1      7          1        0.84533564
     1      8          1        0.44802258
     1      9          1        0.64266140
     1     10          2        0.00134254
     1     11          2        0.00443434
     1     12          2        0.00649012
     1     13          2        0.00723635
     1     14          2        0.01733055
     1     15          2        0.00030659
     2     16          0        0.48694555
     2     17          0        0.15059813
     2     18          1        0.01173206
     2     19          1        0.01642697
     2     20          1        0.01381120
     3     21          0        0.48694555
     3     22          0        0.15059813
     3     23          1        0.01173206
     3     24          1        0.01642697
     3     25          1        0.01381120


 -Atomic bond populations :

           1           2           3

    1   7.1324546   0.2883076   0.2883076
    2   0.2883076   0.3482687  -0.0265143
    3   0.2883076  -0.0265143   0.3482687


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.640972        -0.640972
       2            0.679514        +0.320486
       3            0.679514        +0.320486


 --------------------------------------------------------------
                *** 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  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   5.28738454e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.11210 D  =   7.04520664e-30 C*m  =   0.83096358 a.u.
    |mu|   =   2.11210 D  =   7.04520664e-30 C*m  =   0.83096358 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      8            0.0000000000          0.0000000000         -0.1253192903
    2      1            0.0000000000          1.4293272642          0.9944540396
    3      1            0.0000000000         -1.4293272642          0.9944540396


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.30030746     0.00000000    0.00000000   -0.12510857
       2       -1.00543972     0.00000000    0.01591943    0.00505388
       3       -1.00543972     0.00000000   -0.01591943    0.00505388


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.91681169        -1218.15828129        -1216.92070945
       2             -1.40034706           -1.92243945           -1.73366326
       3             -1.40034706           -1.92243945           -1.73366326

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60527080
       3              0.00000000            0.00000000           -1.60527080


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.74845578           -1.49301381           -0.25544197
       2              0.28513619           -0.23695619           -0.04818000
       3              0.28513619           -0.23695619           -0.04818000

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60527080
       3              0.00000000            0.00000000           -1.60527080


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.45743711
       2              0.40237949
       3              0.40237949


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

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

    Mass-velocity (p^4) term     :   -0.245463057355750
    One-electron Darwin term     :   0.194434563369867
    Total one-electron MVD terms :   -0.051028493985883

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:47 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:47 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  MP2
	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    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1617066882
	Total SCF Energy            =       -76.0228846558

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.05 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:48 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -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..


  -MP2 forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000124242351
       2        0.000000000000     0.000016991886     0.000062121175
       3        0.000000000000    -0.000016991886     0.000062121175

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:48 2008

user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1253192903
  1.0     1.00782503   0.0000000000   1.4293272642   0.9944540396
  1.0     1.00782503   0.0000000000  -1.4293272642   0.9944540396
                       0.0000000000   0.0000000000  -0.0001242424
                       0.0000000000   0.0000169919   0.0000621212
                       0.0000000000  -0.0000169919   0.0000621212

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96084203)
    (2 1 3) (0.96084203)
Bends
    (3 2 1 3) (103.84779672)
 
 ** Taking normal optimization step. **

Current MP2 energy before step       -76.2224486353

Taking geometry step number 3

BuB^t Determinant: 2.569041e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 2 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96084203   -0.00042583   -0.00007424    0.96076779
 2    0.96084203   -0.00042583   -0.00007424    0.96076779
 3    1.81248597    0.00030416    0.00046342    1.81294940
   MAX force:    0.0004258305   RMS force:    0.0003895183

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000100067962  0.000000029511
    3  0.000000014607  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1252725413
  1.0   0.0000000000   1.4294762278   0.9940830692
  1.0   0.0000000000  -1.4294762278   0.9940830692

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:48 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 13617 two-electron integrals to IWL file 33

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:48 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:49 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 6-31G** MP2 H2O
  wfn          = MP2
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1623511710234

  using old vector from file30 as initial guess
  energy from old vector:   -76.02288466

  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 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.200441e-02


  Reading Occupations from checkpoint file.

  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 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -76.0228920352    8.518524e+01    0.000000e+00    0.000000e+00
    2       -76.0228920469    1.167119e-08    2.484608e-06    4.116186e-05
    3       -76.0228920479    9.897434e-10    6.592889e-07    1.572207e-05
    4       -76.0228920481    1.971188e-10    2.672539e-07    6.033816e-06
    5       -76.0228920481    1.644196e-11    1.122014e-07    1.550529e-06
    6       -76.0228920481    6.821210e-13    2.664854e-08    2.821263e-07
    7       -76.0228920481    0.000000e+00    3.540882e-09    3.516155e-08
    8       -76.0228920481   -2.842171e-14    5.415981e-10    8.412192e-09
    9       -76.0228920481   -2.842171e-14    1.068329e-10    1.756857e-09
   10       -76.0228920481   -1.421085e-14    2.305625e-11    2.219344e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561612     2A1     -1.339049     1B2     -0.700354  
   3A1     -0.569417     1B1     -0.497162  


  Unoccupied orbitals
   4A1      0.211262     2B2      0.303767     3B2      1.000274  
   5A1      1.085602     6A1      1.132383     2B1      1.168762  
   4B2      1.294678     7A1      1.416279     1A2      1.804665  
   8A1      1.812566     3B1      1.922978     9A1      2.566619  
   5B2      2.576674     6B2      2.799425     2A2      2.972013  
   4B1      2.990598    10A1      3.369691    11A1      3.701917  
   7B2      3.923634    12A1      4.103491  


      * SCF total energy   =     -76.022892048117
        kinetic energy     =      75.797679174693
        nuc. attr. energy  =    -198.832978677014
        elec. rep. energy  =      47.012407454204
        potential energy   =    -151.820571222811
        virial theorem     =       1.997037565037
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:49 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:49 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	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        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16235117102337
	SCF energy          (chkpt) =    -76.02289204811726

	Presorting SO-basis two-electron integrals.
	Sorting File: SO Ints (pq,rs) nbuckets = 1
	Frozen-core energy =    0.000000000000000
	Starting first half-transformation.
	Sorting half-transformed integrals.
	Starting second half-transformation.
	Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:49 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 18:39:49 2008


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


	Input parameters:
	-----------------
	Wave function   =	MP2
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	False
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16235117102337
	SCF energy          (chkpt) =    -76.02289204811726

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> 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          =   -123.03529950232115
	Two-electron (AA) energy     =     14.44572083338295
	Two-electron (BB) energy     =     14.44572083338295
	Two-electron (AB) energy     =     23.40433544979755
	Two-electron energy          =     37.85005628318050
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02289204811728
******************************************************************************
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Wed Mar 12 18:39:49 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 18:39:49 2008

			*************************
			*                       *
			*          MP2          *
			*                       *
			*************************

	Nuclear rep. energy     =    9.162351171023367
	SCF energy              =  -76.022892048117257

	Input parameters:
	-----------------
	Wave function 	=	MP2
	Reference WFN 	=	RHF
	Derivative    	=	FIRST
	Cache Level   	=	2
	Cache Type    	=	LOW
	Memory (MB)   	=	256.0
	Print Level   	=	0
	OPDM          	=	NO
	SCS           	=	FALSE

        MP2 correlation energy      =   -0.199556609372856
      * MP2 total energy            =  -76.222448657490119

	Trace of onepdm =    0.000000000000000

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.230470272291961
	IJKL energy                =   -0.638744879628658
	IJKA energy                =   -0.051740806088965
	IJAB energy                =   -0.399113218745711
	IBJA energy                =    0.659572022797368
	MP2 correlation energy    =   -0.199556609374006
	Total MP2 energy          =  -76.222448657491256

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.230470272291961
	IJKL energy                =   -0.638744879628658
	IJKA energy                =   -0.051740806088965
	IJAB energy                =   -0.428944432569448
	IBJA energy                =    0.689403236621105
	Total two-electron energy  =   -0.430026881665967
	MP2 correlation energy    =   -0.199556609374006
	Total MP2 energy          =  -76.222448657491256
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:49 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 18:39:50 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 : '6-31G** MP2 H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    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)
  ------  ----        ---      -----------
     1      1          0        1.99507247
     1      2          0        0.90001393
     1      3          0        0.90919807
     1      4          1        1.12126804
     1      5          1        0.81045604
     1      6          1        0.93181245
     1      7          1        0.84533973
     1      8          1        0.44796020
     1      9          1        0.64275501
     1     10          2        0.00134252
     1     11          2        0.00443449
     1     12          2        0.00648956
     1     13          2        0.00723855
     1     14          2        0.01732712
     1     15          2        0.00030169
     2     16          0        0.48697412
     2     17          0        0.15054448
     2     18          1        0.01173451
     2     19          1        0.01643178
     2     20          1        0.01381018
     3     21          0        0.48697412
     3     22          0        0.15054448
     3     23          1        0.01173451
     3     24          1        0.01643178
     3     25          1        0.01381018


 -Atomic bond populations :

           1           2           3

    1   7.1324223   0.2883449   0.2883449
    2   0.2883449   0.3482229  -0.0265053
    3   0.2883449  -0.0265053   0.3482229


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.641010        -0.641010
       2            0.679495        +0.320505
       3            0.679495        +0.320505


 --------------------------------------------------------------
                *** 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  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -9.96440341e-46 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.11166 D  =   7.04373494e-30 C*m  =   0.83079000 a.u.
    |mu|   =   2.11166 D  =   7.04373494e-30 C*m  =   0.83079000 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      8            0.0000000000          0.0000000000         -0.1252725413
    2      1            0.0000000000          1.4294762278          0.9940830692
    3      1            0.0000000000         -1.4294762278          0.9940830692


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.30032506     0.00000000   -0.00000000   -0.12511245
       2       -1.00544498     0.00000000    0.01594714    0.00512113
       3       -1.00544498     0.00000000   -0.01594714    0.00512113


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.91526267        -1218.15683590        -1216.91809241
       2             -1.40038225           -1.92283167           -1.73371317
       3             -1.40038225           -1.92283167           -1.73371317

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60534975
       3              0.00000000            0.00000000           -1.60534975


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.74813433           -1.49343891           -0.25469542
       2              0.28526011           -0.23718931           -0.04807080
       3              0.28526011           -0.23718931           -0.04807080

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60534975
       3              0.00000000            0.00000000           -1.60534975


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.45699057
       2              0.40241747
       3              0.40241747


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

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

    Mass-velocity (p^4) term     :   -0.245462674141627
    One-electron Darwin term     :   0.194434270907303
    Total one-electron MVD terms :   -0.051028403234324

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

	Input Parameters:
	-----------------
	Wavefunction           =  MP2
	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    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1623511710
	Total SCF Energy            =       -76.0228920481

	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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total time  =          0 seconds =       0.00 minutes
******************************************************************************
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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                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -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..


  -MP2 forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000     0.000011797573
       2        0.000000000000    -0.000008237747    -0.000005898787
       3        0.000000000000     0.000008237747    -0.000005898787

******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1252725413
  1.0     1.00782503   0.0000000000   1.4294762278   0.9940830692
  1.0     1.00782503   0.0000000000  -1.4294762278   0.9940830692
                       0.0000000000   0.0000000000   0.0000117976
                       0.0000000000  -0.0000082377  -0.0000058988
                       0.0000000000   0.0000082377  -0.0000058988

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96076779)
    (2 1 3) (0.96076779)
Bends
    (3 2 1 3) (103.87434890)
 
 ** Taking normal optimization step. **

Current MP2 energy before step       -76.2224486575

Taking geometry step number 4

BuB^t Determinant: 2.569505e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 3 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96076779    0.00008340    0.00001022    0.96077801
 2    0.96076779    0.00008340    0.00001022    0.96077801
 3    1.81294940    0.00000344   -0.00000127    1.81294813
   MAX force:    0.0000833974   RMS force:    0.0000681227

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000004604059  0.000000000008
    3  0.000000000003  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1252739753
  1.0   0.0000000000   1.4294907236   0.9940944482
  1.0   0.0000000000  -1.4294907236   0.9940944482

Geometry written to chkpt

******** OPTKING execution completed ********

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:51 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -SYMMETRY INFORMATION;
    Computational point group        = C2v
    Number of irreps                 = 4

    Wrote 13617 two-electron integrals to IWL file 33

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:39:51 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label        = 6-31G** MP2 H2O
  wfn          = MP2
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1622538850943

  using old vector from file30 as initial guess
  energy from old vector:   -76.02289205

  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 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.200476e-02


  Reading Occupations from checkpoint file.

  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 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -76.0228913188    8.518515e+01    0.000000e+00    0.000000e+00
    2       -76.0228913188    6.133405e-11    1.546638e-07    2.925810e-06
    3       -76.0228913188    5.783818e-12    4.340435e-08    1.461998e-06
    4       -76.0228913188    1.207923e-12    2.154260e-08    4.709258e-07
    5       -76.0228913188    1.421085e-13    8.230245e-09    1.306080e-07
    6       -76.0228913188    2.842171e-14    2.624684e-09    3.062432e-08
    7       -76.0228913188   -7.105427e-14    4.566652e-10    4.609325e-09
    8       -76.0228913188    0.000000e+00    4.317630e-11    6.514341e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561614     2A1     -1.339044     1B2     -0.700348  
   3A1     -0.569415     1B1     -0.497161  


  Unoccupied orbitals
   4A1      0.211260     2B2      0.303764     3B2      1.000269  
   5A1      1.085594     6A1      1.132382     2B1      1.168762  
   4B2      1.294678     7A1      1.416277     1A2      1.804664  
   8A1      1.812565     3B1      1.922978     9A1      2.566605  
   5B2      2.576662     6B2      2.799402     2A2      2.972001  
   4B1      2.990586    10A1      3.369671    11A1      3.701894  
   7B2      3.923619    12A1      4.103484  


      * SCF total energy   =     -76.022891318831
        kinetic energy     =      75.797639811501
        nuc. attr. energy  =    -198.832765822738
        elec. rep. energy  =      47.012234692406
        potential energy   =    -151.820531130332
        virial theorem     =       1.997037056820
        wavefunction norm  =       1.000000000000
******************************************************************************
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:51 2008


	**************************************************
	* TRANSQT2: Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	**************************************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	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        = 25
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# SOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16225388509435
	SCF energy          (chkpt) =    -76.02289131883116

	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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user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			**************************
			*                        *
			*         CCSORT         *
			*                        *
			**************************


	Input parameters:
	-----------------
	Wave function   =	MP2
	Reference wfn   =	RHF
	Derivative      =	First
	Memory (Mbytes) =	256.0
	AO Basis        =	NONE
	Make (ab|cd)    =	False
	Cache Level     =	2
	Cache Type      =	LRU
	Local CC        =     No


	Chkpt Parameters:
	--------------------
	Number of irreps     = 4
	Number of MOs        = 25
	Number of active MOs = 25

	Label	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	------	------	------	------	------
	 A1 	   12	    0	    3	    0	    9	    0
	 A2 	   2	    0	    0	    0	    2	    0
	 B1 	   4	    0	    1	    0	    3	    0
	 B2 	   7	    0	    1	    0	    6	    0

	Nuclear Rep. energy (chkpt) =      9.16225388509435
	SCF energy          (chkpt) =    -76.02289131883116

	Size of irrep 0 of <ab|cd> integrals:      0.017 (MW) /      0.135 (MB)
	Size of irrep 1 of <ab|cd> integrals:      0.005 (MW) /      0.041 (MB)
	Size of irrep 2 of <ab|cd> integrals:      0.006 (MW) /      0.049 (MB)
	Size of irrep 3 of <ab|cd> integrals:      0.014 (MW) /      0.115 (MB)
	Total:                                     0.043 (MW) /      0.341 (MB)

	Size of irrep 0 of <ia|bc> integrals:      0.005 (MW) /      0.037 (MB)
	Size of irrep 1 of <ia|bc> integrals:      0.001 (MW) /      0.009 (MB)
	Size of irrep 2 of <ia|bc> integrals:      0.002 (MW) /      0.012 (MB)
	Size of irrep 3 of <ia|bc> integrals:      0.003 (MW) /      0.028 (MB)
	Total:                                     0.011 (MW) /      0.086 (MB)

	Size of irrep 0 of tijab amplitudes:       0.001 (MW) /      0.011 (MB)
	Size of irrep 1 of tijab amplitudes:       0.000 (MW) /      0.001 (MB)
	Size of irrep 2 of tijab amplitudes:       0.000 (MW) /      0.004 (MB)
	Size of irrep 3 of tijab amplitudes:       0.001 (MW) /      0.006 (MB)
	Total:                                     0.003 (MW) /      0.022 (MB)


	Sorting File: A <ij|kl> 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          =   -123.03512601123744
	Two-electron (AA) energy     =     14.44568865513570
	Two-electron (BB) energy     =     14.44568865513570
	Two-electron (AB) energy     =     23.40429215217627
	Two-electron energy          =     37.84998080731197
	Frozen-core energy (transqt) =      0.00000000000000
	Reference energy             =    -76.02289131883113
******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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			*************************
			*                       *
			*          MP2          *
			*                       *
			*************************

	Nuclear rep. energy     =    9.162253885094348
	SCF energy              =  -76.022891318831157

	Input parameters:
	-----------------
	Wave function 	=	MP2
	Reference WFN 	=	RHF
	Derivative    	=	FIRST
	Cache Level   	=	2
	Cache Type    	=	LOW
	Memory (MB)   	=	256.0
	Print Level   	=	0
	OPDM          	=	NO
	SCS           	=	FALSE

        MP2 correlation energy      =   -0.199557338836424
      * MP2 total energy            =  -76.222448657667584

	Trace of onepdm =   -0.000000000000000

	Energies re-computed from Fock-adjusted CC density:
	---------------------------------------------------
	One-electron energy        =    0.230469279713607
	IJKL energy                =   -0.638750379827540
	IJKA energy                =   -0.051740031430366
	IJAB energy                =   -0.399114677672848
	IBJA energy                =    0.659578470372120
	MP2 correlation energy    =   -0.199557338845027
	Total MP2 energy          =  -76.222448657676182

	Energies re-computed from Mulliken density:
	-------------------------------------------
	One-electron energy        =    0.230469279713607
	IJKL energy                =   -0.638750379827540
	IJKA energy                =   -0.051740031430366
	IJAB energy                =   -0.428946269138089
	IBJA energy                =    0.689410061837361
	Total two-electron energy  =   -0.430026618558634
	MP2 correlation energy    =   -0.199557338845028
	Total MP2 energy          =  -76.222448657676182
******************************************************************************
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user time   =       0.02 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 18:39:51 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 : '6-31G** MP2 H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    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)
  ------  ----        ---      -----------
     1      1          0        1.99507249
     1      2          0        0.90001563
     1      3          0        0.90920293
     1      4          1        1.12126837
     1      5          1        0.81045176
     1      6          1        0.93180754
     1      7          1        0.84534019
     1      8          1        0.44796384
     1      9          1        0.64275507
     1     10          2        0.00134236
     1     11          2        0.00443449
     1     12          2        0.00648951
     1     13          2        0.00723882
     1     14          2        0.01732699
     1     15          2        0.00030196
     2     16          0        0.48696869
     2     17          0        0.15054987
     2     18          1        0.01173414
     2     19          1        0.01643147
     2     20          1        0.01380987
     3     21          0        0.48696869
     3     22          0        0.15054987
     3     23          1        0.01173414
     3     24          1        0.01643147
     3     25          1        0.01380987


 -Atomic bond populations :

           1           2           3

    1   7.1324296   0.2883409   0.2883409
    2   0.2883409   0.3482241  -0.0265047
    3   0.2883409  -0.0265047   0.3482241


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.641012        -0.641012
       2            0.679494        +0.320506
       3            0.679494        +0.320506


 --------------------------------------------------------------
                *** 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  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   8.93487095e-46 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.11167 D  =   7.04375472e-30 C*m  =   0.83079233 a.u.
    |mu|   =   2.11167 D  =   7.04375472e-30 C*m  =   0.83079233 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      8            0.0000000000          0.0000000000         -0.1252739753
    2      1            0.0000000000          1.4294907236          0.9940944482
    3      1            0.0000000000         -1.4294907236          0.9940944482


 -Electrostatic potential and electric field (a.u.) :

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.30032361     0.00000000    0.00000000   -0.12511117
       2       -1.00544387     0.00000000    0.01593821    0.00511477
       3       -1.00544387     0.00000000   -0.01593821    0.00511477


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.91530441        -1218.15690477        -1216.91817330
       2             -1.40037082           -1.92278511           -1.73368096
       3             -1.40037082           -1.92278511           -1.73368096

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60531293
       3              0.00000000            0.00000000           -1.60531293


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.74815642           -1.49344395           -0.25471247
       2              0.28524147           -0.23717281           -0.04806866
       3              0.28524147           -0.23717281           -0.04806866

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.60531293
       3              0.00000000            0.00000000           -1.60531293


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.45700580
       2              0.40241029
       3              0.40241029


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

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

    Mass-velocity (p^4) term     :   -0.245462681856922
    One-electron Darwin term     :   0.194434279903564
    Total one-electron MVD terms :   -0.051028401953358

******************************************************************************
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******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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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           =  MP2
	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    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    0
	 A2 	   2	   2	    0	    0	    0	    2	    0
	 B1 	   4	   4	    0	    1	    0	    3	    0
	 B2 	   7	   7	    0	    1	    0	    6	    0

	Nuclear Repulsion Energy    =         9.1622538851
	Total SCF Energy            =       -76.0228913188

	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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Wed Mar 12 18:39:52 2008

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******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:39:52 2008

                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** MP2 H2O
    Number of atoms             = 3
    Number of atomic orbitals   = 25
    Number of symmetry orbitals = 25
    Maximum AM in the basis     = 2

  -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..


  -MP2 forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000000376586
       2        0.000000000000     0.000000525755     0.000000188293
       3        0.000000000000    -0.000000525755     0.000000188293

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes

	------------------------------------------------------
	    OPTKING: for internal coordinate optimizations    
	------------------------------------------------------

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1252739753
  1.0     1.00782503   0.0000000000   1.4294907236   0.9940944482
  1.0     1.00782503   0.0000000000  -1.4294907236   0.9940944482
                       0.0000000000   0.0000000000  -0.0000003766
                       0.0000000000   0.0000005258   0.0000001883
                       0.0000000000  -0.0000005258   0.0000001883

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96077801)
    (2 1 3) (0.96077801)
Bends
    (3 2 1 3) (103.87427625)
 
 ** Taking normal optimization step. **

Current MP2 energy before step       -76.2224486577

Taking geometry step number 5

BuB^t Determinant: 2.569450e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 4 gradient(s).

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96077801   -0.00000437   -0.00000046    0.96077755
 2    0.96077801   -0.00000437   -0.00000046    0.96077755
 3    1.81294813   -0.00000139   -0.00000157    1.81294656
   MAX force:    0.0000043668   RMS force:    0.0000036550

MAX force is < 1.0e-05.  Optimization is complete.
Final MP2 energy is  -76.2224486577
The Optimized geometry in a.u.
  (  O   0.0000000000   0.0000000000  -0.1252739753 )
  (  H   0.0000000000   1.4294907236   0.9940944482 )
  (  H   0.0000000000  -1.4294907236   0.9940944482 )
  zmat = ( 
    ( O )
    ( H  1    0.96078)
    ( H  1    0.96078 2  103.87428)
  )


******** OPTKING execution completed ********


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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:39:53 2008

Total PSI3 wall time         10 seconds =       0.17 minutes
******************************************************************************