******************************************************************************
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                                --------------
                                  WELCOME TO
                                    PSI  3
                                --------------

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

  -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    -0.131510165098     0.000000000000
        HYDROGEN      1.479940996653     1.043580877476     0.000000000000
        HYDROGEN     -1.479940996653     1.043580877476     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    -0.131510165098
        HYDROGEN      0.000000000000     1.479940996653     1.043580877476


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165098
        HYDROGEN      0.000000000000     1.479940996653     1.043580877476
        HYDROGEN      0.000000000000    -1.479940996653     1.043580877476


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069592187382
        HYDROGEN      0.000000000000     0.783151105291     0.552239257852
        HYDROGEN      0.000000000000    -0.783151105291     0.552239257852


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131510165098
        HYDROGEN      0.000000000000     1.479940996653     1.043580877476
        HYDROGEN      0.000000000000    -1.479940996653     1.043580877476


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

    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


******************************************************************************
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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** CISD 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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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        8.8046872909987
  first run, so defaulting to core-hamiltonian guess

  level shift                      = 0.100000
  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 2.424690e-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    1.130296e-01    1.175783e+00
    3       -75.8581629361    4.480400e+00    1.037941e-01    8.860959e-01
    4       -75.9956701999    1.375073e-01    5.906119e-03    2.044394e-01
    5       -76.0169750721    2.130487e-02    1.931266e-03    1.024212e-01
    6       -76.0172760736    3.010015e-04    2.842273e-04    9.429688e-03
    7       -76.0172962933    2.021965e-05    7.939114e-05    2.474006e-03
    8       -76.0172965444    2.510913e-07    9.894937e-06    1.856559e-04
    9       -76.0172965714    2.696443e-08    3.411769e-06    8.255086e-05
   10       -76.0172965718    4.839507e-10    3.849065e-07    1.190427e-05
   11       -76.0172965718    5.911716e-12    4.827812e-08    9.566678e-07
   12       -76.0172965718    1.207923e-12    2.072293e-08    4.967965e-07
   13       -76.0172965718    7.105427e-14    8.347551e-09    1.108182e-07
   14       -76.0172965718    0.000000e+00    9.128166e-10    1.405965e-08
   15       -76.0172965718    1.421085e-14    9.820036e-11    1.587005e-09

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     =      75.657182100694
        nuc. attr. energy  =    -198.046615209121
        elec. rep. energy  =      46.372136536586
        potential energy   =    -151.674478672536
        virial theorem     =       1.995262729834
        wavefunction norm  =       1.000000000000
******************************************************************************
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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           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
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user time   =       0.98 seconds =       0.02 minutes
system time =       0.72 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
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*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      8.8046872910
One-electron energy:        -122.3894331084
Two-electron energy:          37.5674492456
Frozen core energy:            0.0000000000
Total electronic energy:     -84.8219838628
Total SCF energy:            -76.0172965718

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12755428

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.127554282   Delta_E -8.493E+01   Delta_C  7.308E-01  
Iter  1  Root  1 = -76.218546160   Delta_E -9.099E-02   Delta_C  7.062E-02  
Iter  2  Root  1 = -76.219689175   Delta_E -1.143E-03   Delta_C  2.164E-02  
Iter  3  Root  1 = -76.219834261   Delta_E -1.451E-04   Delta_C  6.432E-03  
Iter  4  Root  1 = -76.219846187   Delta_E -1.193E-05   Delta_C  1.751E-03  
Iter  5  Root  1 = -76.219847364   Delta_E -1.177E-06   Delta_C  5.467E-04  
Iter  6  Root  1 = -76.219847454   Delta_E -9.061E-08   Delta_C  1.540E-04  
Iter  7  Root  1 = -76.219847460   Delta_E -5.312E-09   Delta_C  2.883E-05 c

ROOT 1 ECI = -76.2198474596680


The 20 most important determinants

    1    0.973608  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.047868  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3   -0.038775  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4   -0.031728  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5   -0.027069  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.025589  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
    7    0.025589  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
    8    0.022976  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9    0.022976  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10   -0.022864  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11   -0.022864  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.022766  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
   13   -0.022681  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
   14   -0.022587  (  476,  476)  1A1 X  2A1 X  1B1 X  1B2 X  4A1 X  
   15    0.021959  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   16    0.021959  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   17    0.021324  (  476,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  4A1 A  2B2 B  
   18    0.021324  (  506,  476)  1A1 X  2A1 X  3A1 A  1B1 X  1B2 B  4A1 B  2B2 A  
   19   -0.020579  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   20   -0.018748  ( 1010, 1010)  1A1 X  2A1 X  3A1 X  1B1 X  4A1 X  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014261
 Write     0.006542
 Sigma1    0.001791
 Sigma2    0.388443
 Sigma3    0.188692
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:28 2003

user time   =       3.55 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --disp_irrep --irrep 1 

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

Generating simple internals

Generating simple internals

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

Forming delocalized internal coordinates.

Good: # of delocalized coordinates = # of degrees of freedom.

  Symmetry Adapted Internal Coordinates = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
    ("B2 " (1 2)
     ( 0.71 -0.71))
  )
Found 2 internals of irrep 1 
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

Displacement Matrix
 -0.00100  0.00000  0.00000
  0.00100  0.00000  0.00000
  0.00000 -0.00100  0.00000
  0.00000  0.00100  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321237075  0.000000031636
    3  0.000000012049  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1315964303
  1.0   0.0000000000   1.4810300270   1.0442654232
  1.0   0.0000000000  -1.4810300270   1.0442654232

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321237075  0.000000031681
    3  0.000000012049  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000  -0.0000000000  -0.1314238906
  1.0   0.0000000000   1.4788520284   1.0428962581
  1.0   0.0000000000  -1.4788520284   1.0428962581

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000218351703  0.000000106277
    3  0.000000058784  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1315999480
  1.0   0.0000000000   1.4794363969   1.0442933373
  1.0   0.0000000000  -1.4794363969   1.0442933373

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000218351703  0.000000106260
    3  0.000000058783  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1314203586
  1.0   0.0000000000   1.4804451642   1.0428682304
  1.0   0.0000000000  -1.4804451642   1.0428682304
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 1 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:28 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:40:28 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:28 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        8.7984742416391

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

  level shift                      = 0.100000
  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 2.427205e-02


  Reading Occupations from file30

  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       -76.0171507309    8.481562e+01    0.000000e+00    0.000000e+00
    2       -76.0171509939    2.629857e-07    7.686121e-06    1.868419e-04
    3       -76.0171510195    2.562142e-08    2.532526e-06    9.881287e-05
    4       -76.0171510246    5.137096e-09    1.125286e-06    2.915882e-05
    5       -76.0171510252    6.160406e-10    5.202533e-07    1.117417e-05
    6       -76.0171510253    2.434319e-11    1.153633e-07    1.862146e-06
    7       -76.0171510253    1.776357e-12    3.358373e-08    3.613256e-07
    8       -76.0171510253    4.263256e-14    3.857103e-09    5.159762e-08
    9       -76.0171510253    0.000000e+00    7.129959e-10    1.241522e-08
   10       -76.0171510253   -1.421085e-14    1.682219e-10    1.983758e-09
   11       -76.0171510253    0.000000e+00    1.355171e-11    1.971561e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.569120     2A1     -1.320281     1B2     -0.678380  
   3A1     -0.563795     1B1     -0.494962  


  Unoccupied orbitals
   4A1      0.202304     2B2      0.292515     3B2      0.980911  
   5A1      1.055732     6A1      1.129163     2B1      1.168634  
   4B2      1.295013     7A1      1.413478     1A2      1.802826  
   8A1      1.806979     3B1      1.918879     9A1      2.512268  
   5B2      2.537062     6B2      2.712048     2A2      2.920264  
   4B1      2.946593    10A1      3.290393    11A1      3.619398  
   7B2      3.874122    12A1      4.077412  


        SCF total energy   =     -76.017151025263
        kinetic energy     =      75.654796413323
        nuc. attr. energy  =    -198.032972020812
        elec. rep. energy  =      46.361024582226
        potential energy   =    -151.671947438586
        virial theorem     =       1.995233251877
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:28 2003

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 algol.local.net
Sat Aug 30 17:40:28 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         8.7984742416
	Total SCF Energy            =       -76.0171510253

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:30 2003

user time   =       1.06 seconds =       0.02 minutes
system time =       0.61 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:30 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0171510253
Nuclear repulsion energy:      8.7984742416
One-electron energy:        -122.3781756075
Two-electron energy:          37.5625503406
Frozen core energy:            0.0000000000
Total electronic energy:     -84.8156252669
Total SCF energy:            -76.0171510253

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12749337

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.127493365   Delta_E -8.493E+01   Delta_C  7.305E-01  
Iter  1  Root  1 = -76.218442050   Delta_E -9.095E-02   Delta_C  7.060E-02  
Iter  2  Root  1 = -76.219584927   Delta_E -1.143E-03   Delta_C  2.164E-02  
Iter  3  Root  1 = -76.219730144   Delta_E -1.452E-04   Delta_C  6.436E-03  
Iter  4  Root  1 = -76.219742088   Delta_E -1.194E-05   Delta_C  1.753E-03  
Iter  5  Root  1 = -76.219743268   Delta_E -1.180E-06   Delta_C  5.476E-04  
Iter  6  Root  1 = -76.219743359   Delta_E -9.094E-08   Delta_C  1.544E-04  
Iter  7  Root  1 = -76.219743364   Delta_E -5.335E-09   Delta_C  2.889E-05 c

ROOT 1 ECI = -76.2197433644931


The 20 most important determinants

    1    0.973586  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.047867  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3   -0.038854  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4   -0.031775  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5   -0.027069  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.025614  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
    7    0.025614  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
    8    0.022972  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9    0.022972  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10   -0.022876  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11   -0.022876  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.022795  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
   13   -0.022672  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
   14   -0.022661  (  476,  476)  1A1 X  2A1 X  1B1 X  1B2 X  4A1 X  
   15    0.021959  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   16    0.021959  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   17    0.021388  (  476,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  4A1 A  2B2 B  
   18    0.021388  (  506,  476)  1A1 X  2A1 X  3A1 A  1B1 X  1B2 B  4A1 B  2B2 A  
   19   -0.020571  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   20   -0.018794  ( 1010, 1010)  1A1 X  2A1 X  3A1 X  1B1 X  4A1 X  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014180
 Write     0.004480
 Sigma1    0.001775
 Sigma2    0.387805
 Sigma3    0.188240
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:34 2003

user time   =       3.54 seconds =       0.06 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1315964303
  1.0     1.00782503   0.0000000000   1.4810300270   1.0442654232
  1.0     1.00782503   0.0000000000  -1.4810300270   1.0442654232

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00070497)
    (2 1 3) (1.00070497)
Bends
    (3 2 1 3) (103.10445578)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 2 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:34 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:40:34 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:34 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        8.8109091076621

  using old vector from file30 as initial guess
  energy from old vector:   -76.01715103

  level shift                      = 0.100000
  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 2.422175e-02


  Reading Occupations from file30

  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       -76.0174394308    8.482835e+01    0.000000e+00    0.000000e+00
    2       -76.0174404834    1.052512e-06    1.537772e-05    3.740945e-04
    3       -76.0174405859    1.025104e-07    5.067603e-06    1.976497e-04
    4       -76.0174406064    2.052569e-08    2.249034e-06    5.826422e-05
    5       -76.0174406089    2.459061e-09    1.040530e-06    2.229600e-05
    6       -76.0174406089    9.694645e-11    2.306856e-07    3.719261e-06
    7       -76.0174406090    7.005951e-12    6.693376e-08    7.190953e-07
    8       -76.0174406090    1.563194e-13    7.632215e-09    1.021604e-07
    9       -76.0174406090   -1.421085e-14    1.408928e-09    2.458152e-08
   10       -76.0174406090    1.421085e-14    3.332703e-10    3.939260e-09
   11       -76.0174406090   -1.421085e-14    2.729958e-11    3.973824e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.568878     2A1     -1.320938     1B2     -0.679069  
   3A1     -0.564066     1B1     -0.495046  


  Unoccupied orbitals
   4A1      0.202628     2B2      0.292924     3B2      0.981418  
   5A1      1.056905     6A1      1.129196     2B1      1.168643  
   4B2      1.294959     7A1      1.413715     1A2      1.802924  
   8A1      1.806854     3B1      1.918864     9A1      2.514229  
   5B2      2.538583     6B2      2.715107     2A2      2.921865  
   4B1      2.948380    10A1      3.293117    11A1      3.622066  
   7B2      3.875717    12A1      4.078070  


        SCF total energy   =     -76.017440608954
        kinetic energy     =      75.659573532201
        nuc. attr. energy  =    -198.060276421453
        elec. rep. energy  =      46.383262280298
        potential energy   =    -151.677014141155
        virial theorem     =       1.995292303005
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:34 2003

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 algol.local.net
Sat Aug 30 17:40:34 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         8.8109091077
	Total SCF Energy            =       -76.0174406090

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:35 2003

user time   =       0.96 seconds =       0.02 minutes
system time =       0.72 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:35 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0174406090
Nuclear repulsion energy:      8.8109091077
One-electron energy:        -122.4007028893
Two-electron energy:          37.5723531726
Frozen core energy:            0.0000000000
Total electronic energy:     -84.8283497166
Total SCF energy:            -76.0174406090

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12761368

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.127613685   Delta_E -8.494E+01   Delta_C  7.310E-01  
Iter  1  Root  1 = -76.218648775   Delta_E -9.104E-02   Delta_C  7.063E-02  
Iter  2  Root  1 = -76.219791929   Delta_E -1.143E-03   Delta_C  2.163E-02  
Iter  3  Root  1 = -76.219936883   Delta_E -1.450E-04   Delta_C  6.429E-03  
Iter  4  Root  1 = -76.219948791   Delta_E -1.191E-05   Delta_C  1.750E-03  
Iter  5  Root  1 = -76.219949965   Delta_E -1.174E-06   Delta_C  5.457E-04  
Iter  6  Root  1 = -76.219950055   Delta_E -9.029E-08   Delta_C  1.537E-04  
Iter  7  Root  1 = -76.219950060   Delta_E -5.288E-09   Delta_C  2.876E-05 c

ROOT 1 ECI = -76.2199500603545


The 20 most important determinants

    1    0.973629  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.047869  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3   -0.038696  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4   -0.031680  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5   -0.027069  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.025562  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
    7    0.025562  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
    8    0.022980  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9    0.022980  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10   -0.022852  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11   -0.022852  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.022736  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
   13   -0.022690  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
   14   -0.022513  (  476,  476)  1A1 X  2A1 X  1B1 X  1B2 X  4A1 X  
   15    0.021958  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   16    0.021958  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   17    0.021259  (  476,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  4A1 A  2B2 B  
   18    0.021259  (  506,  476)  1A1 X  2A1 X  3A1 A  1B1 X  1B2 B  4A1 B  2B2 A  
   19   -0.020587  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   20   -0.018702  ( 1010, 1010)  1A1 X  2A1 X  3A1 X  1B1 X  4A1 X  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.013966
 Write     0.004453
 Sigma1    0.001795
 Sigma2    0.388383
 Sigma3    0.188425
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:39 2003

user time   =       3.53 seconds =       0.06 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1314238906
  1.0     1.00782503   0.0000000000   1.4788520284   1.0428962581
  1.0     1.00782503   0.0000000000  -1.4788520284   1.0428962581

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.99929503)
    (2 1 3) (0.99929503)
Bends
    (3 2 1 3) (103.09554422)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 3 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:39 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:40:39 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:39 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        8.8043369551773

  using old vector from file30 as initial guess
  energy from old vector:   -76.01744061

  level shift                      = 0.100000
  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 2.424756e-02


  Reading Occupations from file30

  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       -76.0172820766    8.482162e+01    0.000000e+00    0.000000e+00
    2       -76.0172824378    3.612433e-07    9.598381e-06    2.318770e-04
    3       -76.0172824765    3.871136e-08    3.114200e-06    1.159913e-04
    4       -76.0172824847    8.165060e-09    1.450213e-06    3.717222e-05
    5       -76.0172824858    1.101014e-09    7.264070e-07    1.416092e-05
    6       -76.0172824858    3.112177e-11    1.287893e-07    2.064741e-06
    7       -76.0172824858    2.799538e-12    4.288581e-08    4.513122e-07
    8       -76.0172824858    5.684342e-14    4.155516e-09    5.893024e-08
    9       -76.0172824858   -1.421085e-14    9.435717e-10    1.627638e-08
   10       -76.0172824858    0.000000e+00    1.942027e-10    2.258431e-09
   11       -76.0172824858    1.421085e-14    1.731826e-11    2.520721e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.569043     2A1     -1.320631     1B2     -0.678598  
   3A1     -0.564036     1B1     -0.495026  


  Unoccupied orbitals
   4A1      0.202449     2B2      0.292692     3B2      0.980949  
   5A1      1.056457     6A1      1.129134     2B1      1.168620  
   4B2      1.294976     7A1      1.413836     1A2      1.802999  
   8A1      1.806477     3B1      1.918672     9A1      2.513221  
   5B2      2.538081     6B2      2.713415     2A2      2.920672  
   4B1      2.947787    10A1      3.291514    11A1      3.620647  
   7B2      3.875048    12A1      4.077506  


        SCF total energy   =     -76.017282485808
        kinetic energy     =      75.657091426482
        nuc. attr. energy  =    -198.045661909488
        elec. rep. energy  =      46.371287997197
        potential energy   =    -151.674373912290
        virial theorem     =       1.995261721446
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:39 2003

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 algol.local.net
Sat Aug 30 17:40:39 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         8.8043369552
	Total SCF Energy            =       -76.0172824858

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:41 2003

user time   =       1.05 seconds =       0.02 minutes
system time =       0.62 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:41 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172824858
Nuclear repulsion energy:      8.8043369552
One-electron energy:        -122.3885704830
Two-electron energy:          37.5669510420
Frozen core energy:            0.0000000000
Total electronic energy:     -84.8216194410
Total SCF energy:            -76.0172824858

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12755059

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.127550589   Delta_E -8.493E+01   Delta_C  7.307E-01  
Iter  1  Root  1 = -76.218539382   Delta_E -9.099E-02   Delta_C  7.062E-02  
Iter  2  Root  1 = -76.219682431   Delta_E -1.143E-03   Delta_C  2.164E-02  
Iter  3  Root  1 = -76.219827538   Delta_E -1.451E-04   Delta_C  6.433E-03  
Iter  4  Root  1 = -76.219839465   Delta_E -1.193E-05   Delta_C  1.751E-03  
Iter  5  Root  1 = -76.219840642   Delta_E -1.177E-06   Delta_C  5.466E-04  
Iter  6  Root  1 = -76.219840733   Delta_E -9.059E-08   Delta_C  1.540E-04  
Iter  7  Root  1 = -76.219840738   Delta_E -5.311E-09   Delta_C  2.882E-05 c

ROOT 1 ECI = -76.2198407380270


The 20 most important determinants

    1    0.973605  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.047867  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3   -0.038797  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4   -0.031687  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5   -0.027067  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.025567  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
    7    0.025567  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
    8    0.022980  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9    0.022980  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10   -0.022866  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11   -0.022866  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.022736  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
   13   -0.022686  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
   14   -0.022597  (  476,  476)  1A1 X  2A1 X  1B1 X  1B2 X  4A1 X  
   15    0.021968  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   16    0.021968  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   17    0.021338  (  476,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  4A1 A  2B2 B  
   18    0.021338  (  506,  476)  1A1 X  2A1 X  3A1 A  1B1 X  1B2 B  4A1 B  2B2 A  
   19   -0.020579  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   20   -0.018744  ( 1010, 1010)  1A1 X  2A1 X  3A1 X  1B1 X  4A1 X  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014022
 Write     0.004538
 Sigma1    0.001786
 Sigma2    0.387984
 Sigma3    0.188358
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:44 2003

user time   =       3.49 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1315999480
  1.0     1.00782503   0.0000000000   1.4794363969   1.0442933373
  1.0     1.00782503   0.0000000000  -1.4794363969   1.0442933373

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00005499)
    (2 1 3) (1.00005499)
Bends
    (3 2 1 3) (103.04287774)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 4 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:44 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:40:44 2003

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 algol.local.net
Sat Aug 30 17:40:44 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        8.8050378551708

  using old vector from file30 as initial guess
  energy from old vector:   -76.01728249

  level shift                      = 0.100000
  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 2.424624e-02


  Reading Occupations from file30

  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       -76.0173103285    8.482235e+01    0.000000e+00    0.000000e+00
    2       -76.0173104708    1.422545e-07    6.679869e-06    1.522823e-04
    3       -76.0173104808    9.982656e-09    1.793225e-06    4.230112e-05
    4       -76.0173104820    1.281649e-09    5.280886e-07    1.524770e-05
    5       -76.0173104823    2.796554e-10    3.626375e-07    6.477495e-06
    6       -76.0173104823    9.521273e-12    7.810420e-08    1.015621e-06
    7       -76.0173104823    2.557954e-13    1.239120e-08    1.650283e-07
    8       -76.0173104823    2.842171e-14    1.882485e-09    3.486398e-08
    9       -76.0173104823   -1.421085e-14    4.027734e-10    8.000471e-09
   10       -76.0173104823    1.421085e-14    7.045493e-11    9.165761e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.568955     2A1     -1.320588     1B2     -0.678850  
   3A1     -0.563825     1B1     -0.494982  


  Unoccupied orbitals
   4A1      0.202483     2B2      0.292747     3B2      0.981380  
   5A1      1.056179     6A1      1.129224     2B1      1.168657  
   4B2      1.294995     7A1      1.413357     1A2      1.802751  
   8A1      1.807355     3B1      1.919071     9A1      2.513276  
   5B2      2.537560     6B2      2.713743     2A2      2.921458  
   4B1      2.947184    10A1      3.291993    11A1      3.620815  
   7B2      3.874786    12A1      4.077975  


        SCF total energy   =     -76.017310482337
        kinetic energy     =      75.657272797750
        nuc. attr. energy  =    -198.047568840115
        elec. rep. energy  =      46.372985560027
        potential energy   =    -151.674583280088
        virial theorem     =       1.995263740820
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:44 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:44 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         8.8050378552
	Total SCF Energy            =       -76.0173104823

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:46 2003

user time   =       0.98 seconds =       0.02 minutes
system time =       0.70 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:46 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0173104823
Nuclear repulsion energy:      8.8050378552
One-electron energy:        -122.3902960424
Two-electron energy:          37.5679477049
Frozen core energy:            0.0000000000
Total electronic energy:     -84.8223483375
Total SCF energy:            -76.0173104823

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12755781

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.127557815   Delta_E -8.493E+01   Delta_C  7.308E-01  
Iter  1  Root  1 = -76.218552772   Delta_E -9.099E-02   Delta_C  7.062E-02  
Iter  2  Root  1 = -76.219695753   Delta_E -1.143E-03   Delta_C  2.163E-02  
Iter  3  Root  1 = -76.219840817   Delta_E -1.451E-04   Delta_C  6.432E-03  
Iter  4  Root  1 = -76.219852742   Delta_E -1.193E-05   Delta_C  1.752E-03  
Iter  5  Root  1 = -76.219853919   Delta_E -1.177E-06   Delta_C  5.468E-04  
Iter  6  Root  1 = -76.219854010   Delta_E -9.063E-08   Delta_C  1.541E-04  
Iter  7  Root  1 = -76.219854015   Delta_E -5.312E-09   Delta_C  2.883E-05 c

ROOT 1 ECI = -76.2198540149100


The 20 most important determinants

    1    0.973611  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.047868  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3   -0.038753  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4   -0.031770  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5   -0.027071  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.025610  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
    7    0.025610  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
    8    0.022972  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9    0.022972  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10   -0.022862  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11   -0.022862  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.022796  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
   13   -0.022676  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
   14   -0.022577  (  476,  476)  1A1 X  2A1 X  1B1 X  1B2 X  4A1 X  
   15    0.021950  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   16    0.021950  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   17    0.021310  (  476,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  4A1 A  2B2 B  
   18    0.021310  (  506,  476)  1A1 X  2A1 X  3A1 A  1B1 X  1B2 B  4A1 B  2B2 A  
   19   -0.020579  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   20   -0.018752  ( 1010, 1010)  1A1 X  2A1 X  3A1 X  1B1 X  4A1 X  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014121
 Write     0.004396
 Sigma1    0.001801
 Sigma2    0.387978
 Sigma3    0.188674
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:50 2003

user time   =       3.51 seconds =       0.06 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1314203586
  1.0     1.00782503   0.0000000000   1.4804451642   1.0428682304
  1.0     1.00782503   0.0000000000  -1.4804451642   1.0428682304

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.99994501)
    (2 1 3) (0.99994501)
Bends
    (3 2 1 3) (103.15712226)
Saving energy.

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


******* OPTKING: --grad_energy 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1314203586
  1.0     1.00782503   0.0000000000   1.4804451642   1.0428682304
  1.0     1.00782503   0.0000000000  -1.4804451642   1.0428682304

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.99994501)
    (2 1 3) (0.99994501)
Bends
    (3 2 1 3) (103.15712226)

 ** Calculating file11.dat from energies. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )
Displacement energies, Check for precision!
 -76.2197433645
 -76.2199500604
 -76.2198407380
 -76.2198540149

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


	------------------------------------------------------
	    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  -0.0470125583
                      -0.0000000000   0.0308118607   0.0235062792
                      -0.0000000000  -0.0308118607   0.0235062792

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00000000)
    (2 1 3) (1.00000000)
Bends
    (3 2 1 3) (103.10000000)
 
 ** Taking normal optimization step. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )

Current DETCI energy before step       -76.2198474597

Taking geometry step number 1

BuB^t Determinant: 2.217201e+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  -1.5498691790   0.4505705012   0.0613112993  -1.4885578796
 2   1.6840042396   0.0289419041  -0.0041120642   1.6798921754
   MAX force:    0.4505705012   RMS force:    0.3192580542

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.019761698522  0.000281856032
    3  0.000083667970  0.000000019221
    4  0.000000008729  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1265572761
  1.0   0.0000000000   1.4113090888   1.0042779063
  1.0   0.0000000000  -1.4113090888   1.0042779063

Geometry written to chkpt

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:50 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:40:50 2003

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 algol.local.net
Sat Aug 30 17:40:50 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2015145367452

  using old vector from file30 as initial guess
  energy from old vector:   -76.01731048

  level shift                      = 0.100000
  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 2.270692e-02


  Reading Occupations from file30

  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       -76.0218420673    8.522336e+01    0.000000e+00    0.000000e+00
    2       -76.0228569077    1.014840e-03    4.777433e-04    1.172183e-02
    3       -76.0229518564    9.494865e-05    1.573583e-04    6.012829e-03
    4       -76.0229701108    1.825444e-05    6.609641e-05    1.733739e-03
    5       -76.0229721625    2.051688e-06    3.065517e-05    6.226947e-04
    6       -76.0229722468    8.435464e-08    7.155067e-06    1.117486e-04
    7       -76.0229722515    4.696105e-09    1.800170e-06    2.240313e-05
    8       -76.0229722516    7.629808e-11    1.761864e-07    2.761021e-06
    9       -76.0229722516    3.339551e-12    2.948140e-08    6.068618e-07
   10       -76.0229722516    8.526513e-14    7.623263e-09    9.665007e-08
   11       -76.0229722516    1.421085e-14    9.841129e-10    1.416784e-08
   12       -76.0229722516    0.000000e+00    2.082422e-10    2.612121e-09
   13       -76.0229722516    1.421085e-14    6.356453e-12    1.452268e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561661     2A1     -1.342121     1B2     -0.699940  
   3A1     -0.572739     1B1     -0.497946  


  Unoccupied orbitals
   4A1      0.211836     2B2      0.304671     3B2      0.997191  
   5A1      1.091474     6A1      1.133790     2B1      1.168339  
   4B2      1.294737     7A1      1.421978     8A1      1.802425  
   1A2      1.808030     3B1      1.918740     9A1      2.572877  
   5B2      2.589268     6B2      2.806857     2A2      2.968752  
   4B1      3.003973    10A1      3.373421    11A1      3.709543  
   7B2      3.934174    12A1      4.100342  


        SCF total energy   =     -76.022972251620
        kinetic energy     =      75.814541292623
        nuc. attr. energy  =    -198.914700878643
        elec. rep. energy  =      47.077187334400
        potential energy   =    -151.837513544243
        virial theorem     =       1.997258316101
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:50 2003

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 algol.local.net
Sat Aug 30 17:40:50 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2015145367
	Total SCF Energy            =       -76.0229722516

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:51 2003

user time   =       0.89 seconds =       0.01 minutes
system time =       0.80 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:51 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0229722516
Nuclear repulsion energy:      9.2015145367
One-electron energy:        -123.1001595860
Two-electron energy:          37.8756727977
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2244867884
Total SCF energy:            -76.0229722516

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12810575

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128105752   Delta_E -8.533E+01   Delta_C  7.463E-01  
Iter  1  Root  1 = -76.221732361   Delta_E -9.363E-02   Delta_C  7.176E-02  
Iter  2  Root  1 = -76.222884911   Delta_E -1.153E-03   Delta_C  2.125E-02  
Iter  3  Root  1 = -76.223022137   Delta_E -1.372E-04   Delta_C  6.229E-03  
Iter  4  Root  1 = -76.223032991   Delta_E -1.085E-05   Delta_C  1.638E-03  
Iter  5  Root  1 = -76.223033991   Delta_E -1.001E-06   Delta_C  4.908E-04  
Iter  6  Root  1 = -76.223034064   Delta_E -7.260E-08   Delta_C  1.364E-04  
Iter  7  Root  1 = -76.223034068   Delta_E -4.073E-09   Delta_C  2.539E-05 c

ROOT 1 ECI = -76.2230340680619


The 20 most important determinants

    1   -0.974853  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047884  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.034238  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026860  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.025164  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
    6    0.023289  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7    0.023201  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    8   -0.023187  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9   -0.023187  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10    0.022090  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11    0.022090  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.021922  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   13   -0.021922  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   14   -0.021453  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   15   -0.021453  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  
   16    0.020969  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17   -0.020498  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   18   -0.020498  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
*  19    0.019349  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   20   -0.019229  (  479,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  5A1 A  2B2 B  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014120
 Write     0.004491
 Sigma1    0.001777
 Sigma2    0.388297
 Sigma3    0.187135
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:55 2003

user time   =       3.49 seconds =       0.06 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --disp_irrep --irrep 1 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1265572761
  1.0     1.00782503   0.0000000000   1.4113090888   1.0042779063
  1.0     1.00782503   0.0000000000  -1.4113090888   1.0042779063

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95700379)
    (2 1 3) (0.95700379)
Bends
    (3 2 1 3) (102.59191997)

  Symmetry Adapted Internal Coordinates = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
    ("B2 " (1 2)
     ( 0.71 -0.71))
  )
Found 2 internals of irrep 1 
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

Displacement Matrix
 -0.00100  0.00000  0.00000
  0.00100  0.00000  0.00000
  0.00000 -0.00100  0.00000
  0.00000  0.00100  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000320968809  0.000000033056
    3  0.000000012056  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1266443568
  1.0   0.0000000000   1.4123927154   1.0049689231
  1.0   0.0000000000  -1.4123927154   1.0049689231

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000320968809  0.000000033104
    3  0.000000012056  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1264701862
  1.0   0.0000000000   1.4102255249   1.0035868162
  1.0   0.0000000000  -1.4102255249   1.0035868162

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000209068369  0.000000102572
    3  0.000000056400  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1266432711
  1.0   0.0000000000   1.4108262710   1.0049603076
  1.0   0.0000000000  -1.4108262710   1.0049603076

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000209068369  0.000000102553
    3  0.000000056399  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1264712588
  1.0   0.0000000000   1.4117914911   1.0035953273
  1.0   0.0000000000  -1.4117914911   1.0035953273
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 1 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:55 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:40:55 2003

user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:55 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1947303120377

  using old vector from file30 as initial guess
  energy from old vector:   -76.02297225

  level shift                      = 0.100000
  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 2.273206e-02


  Reading Occupations from file30

  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       -76.0229342821    8.521766e+01    0.000000e+00    0.000000e+00
    2       -76.0229345719    2.898567e-07    8.160364e-06    1.956004e-04
    3       -76.0229345986    2.663447e-08    2.658838e-06    9.938880e-05
    4       -76.0229346038    5.180354e-09    1.108709e-06    2.989110e-05
    5       -76.0229346043    5.678089e-10    5.069816e-07    1.034421e-05
    6       -76.0229346044    2.425793e-11    1.213695e-07    1.901189e-06
    7       -76.0229346044    1.321609e-12    3.006049e-08    3.721901e-07
    8       -76.0229346044    1.421085e-14    3.035238e-09    4.710435e-08
    9       -76.0229346044   -1.421085e-14    4.956046e-10    1.020468e-08
   10       -76.0229346044    2.842171e-14    1.302397e-10    1.617048e-09
   11       -76.0229346044   -1.421085e-14    1.572032e-11    2.301302e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561785     2A1     -1.341751     1B2     -0.699574  
   3A1     -0.572602     1B1     -0.497895  


  Unoccupied orbitals
   4A1      0.211689     2B2      0.304483     3B2      0.996893  
   5A1      1.090987     6A1      1.133597     2B1      1.168351  
   4B2      1.294714     7A1      1.421855     8A1      1.802448  
   1A2      1.807928     3B1      1.918710     9A1      2.571910  
   5B2      2.588385     6B2      2.805331     2A2      2.967943  
   4B1      3.003066    10A1      3.372090    11A1      3.707965  
   7B2      3.933035    12A1      4.099875  


        SCF total energy   =     -76.022934604355
        kinetic energy     =      75.811776156155
        nuc. attr. energy  =    -198.899890613264
        elec. rep. energy  =      47.065179852754
        potential energy   =    -151.834710760510
        virial theorem     =       1.997222437554
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:55 2003

user time   =       0.00 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:55 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1947303120
	Total SCF Energy            =       -76.0229346044

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:40:57 2003

user time   =       1.07 seconds =       0.02 minutes
system time =       0.61 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:40:57 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0229346044
Nuclear repulsion energy:      9.1947303120
One-electron energy:        -123.0881144571
Two-electron energy:          37.8704495407
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2176649164
Total SCF energy:            -76.0229346044

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12815206

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128152064   Delta_E -8.532E+01   Delta_C  7.461E-01  
Iter  1  Root  1 = -76.221735484   Delta_E -9.358E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222887899   Delta_E -1.152E-03   Delta_C  2.125E-02  
Iter  3  Root  1 = -76.223025258   Delta_E -1.374E-04   Delta_C  6.232E-03  
Iter  4  Root  1 = -76.223036129   Delta_E -1.087E-05   Delta_C  1.640E-03  
Iter  5  Root  1 = -76.223037133   Delta_E -1.003E-06   Delta_C  4.917E-04  
Iter  6  Root  1 = -76.223037206   Delta_E -7.287E-08   Delta_C  1.367E-04  
Iter  7  Root  1 = -76.223037210   Delta_E -4.091E-09   Delta_C  2.545E-05 c

ROOT 1 ECI = -76.2230372096704


The 20 most important determinants

    1   -0.974833  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047885  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.034310  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026867  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.024901  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
    6    0.023464  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    7    0.023278  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    8   -0.023185  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9   -0.023185  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10    0.022103  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11    0.022103  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.021924  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   13   -0.021924  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   14   -0.021276  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   15   -0.021276  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  
   16    0.020965  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17   -0.020673  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   18   -0.020673  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
*  19    0.019337  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   20   -0.019164  (  479,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  5A1 A  2B2 B  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014381
 Write     0.004464
 Sigma1    0.001790
 Sigma2    0.387626
 Sigma3    0.187344
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:00 2003

user time   =       3.48 seconds =       0.06 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1266443568
  1.0     1.00782503   0.0000000000   1.4123927154   1.0049689231
  1.0     1.00782503   0.0000000000  -1.4123927154   1.0049689231

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95770875)
    (2 1 3) (0.95770875)
Bends
    (3 2 1 3) (102.59637575)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 2 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:00 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:00 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:00 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2083087650799

  using old vector from file30 as initial guess
  energy from old vector:   -76.02293460

  level shift                      = 0.100000
  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 2.268178e-02


  Reading Occupations from file30

  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       -76.0230065597    8.523132e+01    0.000000e+00    0.000000e+00
    2       -76.0230077197    1.160039e-06    1.632772e-05    3.918130e-04
    3       -76.0230078263    1.065829e-07    5.321071e-06    1.988464e-04
    4       -76.0230078470    2.070041e-08    2.215801e-06    5.978763e-05
    5       -76.0230078493    2.266447e-09    1.014026e-06    2.063658e-05
    6       -76.0230078494    9.671908e-11    2.427012e-07    3.798140e-06
    7       -76.0230078494    5.215384e-12    5.993229e-08    7.451345e-07
    8       -76.0230078494    9.947598e-14    6.007217e-09    9.501730e-08
    9       -76.0230078494   -1.421085e-14    9.798272e-10    2.033399e-08
   10       -76.0230078494    0.000000e+00    2.577338e-10    3.208624e-09
   11       -76.0230078494    1.421085e-14    3.160512e-11    4.621359e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561536     2A1     -1.342492     1B2     -0.700305  
   3A1     -0.572877     1B1     -0.497998  


  Unoccupied orbitals
   4A1      0.211982     2B2      0.304859     3B2      0.997489  
   5A1      1.091957     6A1      1.133989     2B1      1.168326  
   4B2      1.294761     7A1      1.422101     8A1      1.802403  
   1A2      1.808132     3B1      1.918771     9A1      2.573845  
   5B2      2.590153     6B2      2.808382     2A2      2.969561  
   4B1      3.004881    10A1      3.374751    11A1      3.711125  
   7B2      3.935319    12A1      4.100813  


        SCF total energy   =     -76.023007849366
        kinetic energy     =      75.817313167368
        nuc. attr. energy  =    -198.929531433450
        elec. rep. energy  =      47.089210416717
        potential energy   =    -151.840321016733
        virial theorem     =       1.997294310133
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:00 2003

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 algol.local.net
Sat Aug 30 17:41:00 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2083087651
	Total SCF Energy            =       -76.0230078494

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:02 2003

user time   =       1.02 seconds =       0.02 minutes
system time =       0.69 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:02 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0230078494
Nuclear repulsion energy:      9.2083087651
One-electron energy:        -123.1122182661
Two-electron energy:          37.8809016516
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2313166144
Total SCF energy:            -76.0230078494

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12805742

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128057416   Delta_E -8.534E+01   Delta_C  7.466E-01  
Iter  1  Root  1 = -76.221727198   Delta_E -9.367E-02   Delta_C  7.177E-02  
Iter  2  Root  1 = -76.222879881   Delta_E -1.153E-03   Delta_C  2.124E-02  
Iter  3  Root  1 = -76.223016975   Delta_E -1.371E-04   Delta_C  6.225E-03  
Iter  4  Root  1 = -76.223027810   Delta_E -1.084E-05   Delta_C  1.636E-03  
Iter  5  Root  1 = -76.223028808   Delta_E -9.978E-07   Delta_C  4.899E-04  
Iter  6  Root  1 = -76.223028880   Delta_E -7.234E-08   Delta_C  1.361E-04  
Iter  7  Root  1 = -76.223028884   Delta_E -4.056E-09   Delta_C  2.534E-05 c

ROOT 1 ECI = -76.2230288843171


The 20 most important determinants

    1   -0.974872  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047884  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.034166  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026853  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.025432  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
    6    0.023300  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023190  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023190  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9    0.022934  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
   10    0.022077  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11    0.022077  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.021921  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   13   -0.021921  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   14   -0.021630  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   15   -0.021630  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  
   16    0.020973  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17   -0.020319  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   18   -0.020319  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
*  19    0.019360  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   20   -0.019295  (  479,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  5A1 A  2B2 B  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014361
 Write     0.004456
 Sigma1    0.001785
 Sigma2    0.388656
 Sigma3    0.187123
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:06 2003

user time   =       3.49 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1264701862
  1.0     1.00782503   0.0000000000   1.4102255249   1.0035868162
  1.0     1.00782503   0.0000000000  -1.4102255249   1.0035868162

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95629882)
    (2 1 3) (0.95629882)
Bends
    (3 2 1 3) (102.58746419)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 3 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:06 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:06 2003

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 algol.local.net
Sat Aug 30 17:41:06 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2011274387299

  using old vector from file30 as initial guess
  energy from old vector:   -76.02300785

  level shift                      = 0.100000
  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 2.270776e-02


  Reading Occupations from file30

  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       -76.0229597163    8.522409e+01    0.000000e+00    0.000000e+00
    2       -76.0229601086    3.923374e-07    1.013147e-05    2.428884e-04
    3       -76.0229601483    3.962768e-08    3.263020e-06    1.164336e-04
    4       -76.0229601562    7.977647e-09    1.408974e-06    3.677315e-05
    5       -76.0229601572    9.558789e-10    6.854171e-07    1.295795e-05
    6       -76.0229601572    2.883382e-11    1.302951e-07    2.052674e-06
    7       -76.0229601572    2.046363e-12    3.775329e-08    4.093645e-07
    8       -76.0229601572    1.421085e-14    3.242707e-09    6.005393e-08
    9       -76.0229601572    1.421085e-14    6.721210e-10    1.315048e-08
   10       -76.0229601572    0.000000e+00    1.533662e-10    1.891771e-09
   11       -76.0229601572   -2.842171e-14    1.996194e-11    2.903393e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561702     2A1     -1.342143     1B2     -0.699801  
   3A1     -0.572847     1B1     -0.497966  


  Unoccupied orbitals
   4A1      0.211813     2B2      0.304652     3B2      0.996958  
   5A1      1.091555     6A1      1.133818     2B1      1.168324  
   4B2      1.294735     7A1      1.422204     8A1      1.801964  
   1A2      1.808153     3B1      1.918537     9A1      2.572850  
   5B2      2.589539     6B2      2.806749     2A2      2.968346  
   4B1      3.004287    10A1      3.373122    11A1      3.709390  
   7B2      3.934288    12A1      4.100054  


        SCF total energy   =     -76.022960157230
        kinetic energy     =      75.814424751891
        nuc. attr. energy  =    -198.913681108153
        elec. rep. energy  =      47.076296199032
        potential energy   =    -151.837384909121
        virial theorem     =       1.997256941786
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:06 2003

user time   =       0.00 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:06 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2011274387
	Total SCF Energy            =       -76.0229601572

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:07 2003

user time   =       0.95 seconds =       0.02 minutes
system time =       0.76 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:07 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0229601572
Nuclear repulsion energy:      9.2011274387
One-electron energy:        -123.0992563563
Two-electron energy:          37.8751687603
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2240875960
Total SCF energy:            -76.0229601572

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12810338

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128103384   Delta_E -8.533E+01   Delta_C  7.463E-01  
Iter  1  Root  1 = -76.221727132   Delta_E -9.362E-02   Delta_C  7.175E-02  
Iter  2  Root  1 = -76.222879723   Delta_E -1.153E-03   Delta_C  2.125E-02  
Iter  3  Root  1 = -76.223016973   Delta_E -1.373E-04   Delta_C  6.229E-03  
Iter  4  Root  1 = -76.223027829   Delta_E -1.086E-05   Delta_C  1.638E-03  
Iter  5  Root  1 = -76.223028830   Delta_E -1.001E-06   Delta_C  4.908E-04  
Iter  6  Root  1 = -76.223028903   Delta_E -7.260E-08   Delta_C  1.364E-04  
Iter  7  Root  1 = -76.223028907   Delta_E -4.073E-09   Delta_C  2.539E-05 c

ROOT 1 ECI = -76.2230289066334


The 20 most important determinants

    1   -0.974850  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047884  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.034257  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026860  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.025268  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
    6    0.023293  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023191  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023191  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9    0.023096  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
   10    0.022093  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11    0.022093  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.021930  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   13   -0.021930  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   14   -0.021515  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   15   -0.021515  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  
   16    0.020969  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17   -0.020428  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   18   -0.020428  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
*  19    0.019346  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   20   -0.019271  (  479,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  5A1 A  2B2 B  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014334
 Write     0.004464
 Sigma1    0.001769
 Sigma2    0.387929
 Sigma3    0.187374
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:11 2003

user time   =       3.44 seconds =       0.06 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1266432711
  1.0     1.00782503   0.0000000000   1.4108262710   1.0049603076
  1.0     1.00782503   0.0000000000  -1.4108262710   1.0049603076

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95705878)
    (2 1 3) (0.95705878)
Bends
    (3 2 1 3) (102.53479771)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 4 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:11 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:11 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:11 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2019018803368

  using old vector from file30 as initial guess
  energy from old vector:   -76.02296016

  level shift                      = 0.100000
  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 2.270608e-02


  Reading Occupations from file30

  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       -76.0229839992    8.522489e+01    0.000000e+00    0.000000e+00
    2       -76.0229841504    1.511895e-07    7.184335e-06    1.621658e-04
    3       -76.0229841603    9.942880e-09    1.854783e-06    5.123690e-05
    4       -76.0229841615    1.164636e-09    4.915849e-07    1.630541e-05
    5       -76.0229841617    2.043095e-10    3.167273e-07    5.706415e-06
    6       -76.0229841617    6.025402e-12    6.366492e-08    8.433121e-07
    7       -76.0229841617    1.278977e-13    9.134672e-09    1.409899e-07
    8       -76.0229841617    1.421085e-14    1.401801e-09    3.042363e-08
    9       -76.0229841617   -1.421085e-14    2.583643e-10    5.045942e-09
   10       -76.0229841617    1.421085e-14    5.723986e-11    7.577790e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.561619     2A1     -1.342099     1B2     -0.700078  
   3A1     -0.572632     1B1     -0.497927  


  Unoccupied orbitals
   4A1      0.211858     2B2      0.304690     3B2      0.997425  
   5A1      1.091392     6A1      1.133762     2B1      1.168354  
   4B2      1.294739     7A1      1.421753     8A1      1.802886  
   1A2      1.807907     3B1      1.918944     9A1      2.572905  
   5B2      2.588995     6B2      2.806968     2A2      2.969158  
   4B1      3.003659    10A1      3.373717    11A1      3.709696  
   7B2      3.934058    12A1      4.100631  


        SCF total energy   =     -76.022984161682
        kinetic energy     =      75.814657854650
        nuc. attr. energy  =    -198.915720955585
        elec. rep. energy  =      47.078078939253
        potential energy   =    -151.837642016333
        virial theorem     =       1.997259693113
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:11 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:11 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2019018803
	Total SCF Energy            =       -76.0229841617

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:13 2003

user time   =       1.07 seconds =       0.02 minutes
system time =       0.64 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:13 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0229841617
Nuclear repulsion energy:      9.2019018803
One-electron energy:        -123.1010631009
Two-electron energy:          37.8761770589
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2248860420
Total SCF energy:            -76.0229841617

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12810794

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128107945   Delta_E -8.533E+01   Delta_C  7.464E-01  
Iter  1  Root  1 = -76.221737415   Delta_E -9.363E-02   Delta_C  7.176E-02  
Iter  2  Root  1 = -76.222889925   Delta_E -1.153E-03   Delta_C  2.125E-02  
Iter  3  Root  1 = -76.223027126   Delta_E -1.372E-04   Delta_C  6.228E-03  
Iter  4  Root  1 = -76.223037978   Delta_E -1.085E-05   Delta_C  1.638E-03  
Iter  5  Root  1 = -76.223038978   Delta_E -1.001E-06   Delta_C  4.908E-04  
Iter  6  Root  1 = -76.223039051   Delta_E -7.261E-08   Delta_C  1.364E-04  
Iter  7  Root  1 = -76.223039055   Delta_E -4.073E-09   Delta_C  2.540E-05 c

ROOT 1 ECI = -76.2230390548569


The 20 most important determinants

    1   -0.974855  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047885  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.034218  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026860  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.025061  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
    6    0.023306  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    7    0.023284  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    8   -0.023184  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    9   -0.023184  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
   10    0.022087  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   11    0.022087  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   12   -0.021915  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   13   -0.021915  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   14   -0.021390  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   15   -0.021390  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  
   16    0.020969  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17   -0.020568  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   18   -0.020568  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
*  19    0.019351  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   20   -0.019187  (  479,  506)  1A1 X  2A1 X  3A1 B  1B1 X  1B2 A  5A1 A  2B2 B  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014404
 Write     0.004492
 Sigma1    0.001796
 Sigma2    0.388333
 Sigma3    0.186980
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:16 2003

user time   =       3.52 seconds =       0.06 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1264712588
  1.0     1.00782503   0.0000000000   1.4117914911   1.0035953273
  1.0     1.00782503   0.0000000000  -1.4117914911   1.0035953273

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95694880)
    (2 1 3) (0.95694880)
Bends
    (3 2 1 3) (102.64904222)
Saving energy.

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


******* OPTKING: --grad_energy 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1264712588
  1.0     1.00782503   0.0000000000   1.4117914911   1.0035953273
  1.0     1.00782503   0.0000000000  -1.4117914911   1.0035953273

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95694880)
    (2 1 3) (0.95694880)
Bends
    (3 2 1 3) (102.64904222)

 ** Calculating file11.dat from energies. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )
Displacement energies, Check for precision!
 -76.2230372097
 -76.2230288843
 -76.2230289066
 -76.2230390549

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


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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1265572761
  1.0     1.00782503   0.0000000000   1.4113090888   1.0042779063
  1.0     1.00782503   0.0000000000  -1.4113090888   1.0042779063
                      -0.0000000000   0.0000000000  -0.0028878602
                      -0.0000000000  -0.0029576692   0.0014439301
                      -0.0000000000   0.0029576692   0.0014439301

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95700379)
    (2 1 3) (0.95700379)
Bends
    (3 2 1 3) (102.59191997)
 
 ** Taking normal optimization step. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )

Current DETCI energy before step       -76.2230340681

Taking geometry step number 2

BuB^t Determinant: 2.420905e+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  -1.4885578796  -0.0181482037  -0.0030199866  -1.4915778663
 2   1.6798921754   0.0221218272   0.0310653246   1.7109575000
   MAX force:    0.0221218272   RMS force:    0.0202328018

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.006608870296  0.000117000449
    3  0.000052462441  0.000000001397
    4  0.000000000418  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1241320677
  1.0   0.0000000000   1.4294091425   0.9850329978
  1.0   0.0000000000  -1.4294091425   0.9850329978

Geometry written to chkpt

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:16 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:16 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:16 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1931409358646

  using old vector from file30 as initial guess
  energy from old vector:   -76.02298416

  level shift                      = 0.100000
  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 2.275911e-02


  Reading Occupations from file30

  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       -76.0231104041    8.521625e+01    0.000000e+00    0.000000e+00
    2       -76.0231411017    3.069761e-05    1.001526e-04    2.341800e-03
    3       -76.0231426656    1.563868e-06    2.242728e-05    5.644451e-04
    4       -76.0231427336    6.801734e-08    4.426547e-06    1.194455e-04
    5       -76.0231427487    1.504306e-08    2.290835e-06    5.793730e-05
    6       -76.0231427498    1.096211e-09    7.738142e-07    1.240371e-05
    7       -76.0231427498    6.893686e-11    2.319883e-07    2.895381e-06
    8       -76.0231427498    1.051603e-12    1.808222e-08    4.236086e-07
    9       -76.0231427498    8.526513e-14    5.204429e-09    1.104996e-07
   10       -76.0231427498    0.000000e+00    6.528779e-10    9.691399e-09
   11       -76.0231427498    0.000000e+00    1.341783e-10    3.922940e-09
   12       -76.0231427498    0.000000e+00    4.848041e-11    6.161410e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560728     2A1     -1.340327     1B2     -0.703082  
   3A1     -0.568979     1B1     -0.497190  


  Unoccupied orbitals
   4A1      0.212052     2B2      0.304689     3B2      1.003722  
   5A1      1.086732     6A1      1.132790     2B1      1.168854  
   4B2      1.294798     7A1      1.414875     1A2      1.803969  
   8A1      1.816611     3B1      1.924943     9A1      2.570738  
   5B2      2.577185     6B2      2.807353     2A2      2.979099  
   4B1      2.991218    10A1      3.377101    11A1      3.709914  
   7B2      3.926992    12A1      4.108259  


        SCF total energy   =     -76.023142749835
        kinetic energy     =      75.809795191777
        nuc. attr. energy  =    -198.901752444728
        elec. rep. energy  =      47.068814503115
        potential energy   =    -151.832937941612
        virial theorem     =       1.997193649850
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:16 2003

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 algol.local.net
Sat Aug 30 17:41:16 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1931409359
	Total SCF Energy            =       -76.0231427498

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:18 2003

user time   =       1.16 seconds =       0.02 minutes
system time =       0.51 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:18 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231427498
Nuclear repulsion energy:      9.1931409359
One-electron energy:        -123.0919572530
Two-electron energy:          37.8756735673
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2162836857
Total SCF energy:            -76.0231427498

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12823203

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128232034   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221817048   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967747   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104589   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115417   Delta_E -1.083E-05   Delta_C  1.640E-03  
Iter  5  Root  1 = -76.223116423   Delta_E -1.007E-06   Delta_C  4.940E-04  
Iter  6  Root  1 = -76.223116497   Delta_E -7.357E-08   Delta_C  1.376E-04  
Iter  7  Root  1 = -76.223116501   Delta_E -4.127E-09   Delta_C  2.561E-05 c

ROOT 1 ECI = -76.2231165010135


The 20 most important determinants

    1   -0.974873  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033849  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027105  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026875  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023111  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022950  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022950  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022051  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022051  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021685  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021685  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021310  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020959  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020022  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019399  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018953  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018953  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014255
 Write     0.004498
 Sigma1    0.001769
 Sigma2    0.388474
 Sigma3    0.189124
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:22 2003

user time   =       3.55 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --disp_irrep --irrep 1 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241320677
  1.0     1.00782503   0.0000000000   1.4294091425   0.9850329978
  1.0     1.00782503   0.0000000000  -1.4294091425   0.9850329978

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95742448)
    (2 1 3) (0.95742448)
Bends
    (3 2 1 3) (104.37989784)

  Symmetry Adapted Internal Coordinates = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
    ("B2 " (1 2)
     ( 0.71 -0.71))
  )
Found 2 internals of irrep 1 
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

Displacement Matrix
 -0.00100  0.00000  0.00000
  0.00100  0.00000  0.00000
  0.00000 -0.00100  0.00000
  0.00000  0.00100  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321489713  0.000000033041
    3  0.000000012035  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242172429
  1.0   0.0000000000   1.4305047963   0.9857088937
  1.0   0.0000000000  -1.4305047963   0.9857088937

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321489713  0.000000033090
    3  0.000000012035  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1240468832
  1.0   0.0000000000   1.4283135500   0.9843570277
  1.0   0.0000000000  -1.4283135500   0.9843570277

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208809276  0.000000102608
    3  0.000000056495  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242189303
  1.0   0.0000000000   1.4289381293   0.9857222840
  1.0   0.0000000000  -1.4289381293   0.9857222840

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208809276  0.000000102589
    3  0.000000056495  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1240451834
  1.0   0.0000000000   1.4298797370   0.9843435395
  1.0   0.0000000000  -1.4298797370   0.9843435395
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 1 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:22 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:22 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:22 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1863663297627

  using old vector from file30 as initial guess
  energy from old vector:   -76.02314275

  level shift                      = 0.100000
  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 2.278434e-02


  Reading Occupations from file30

  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       -76.0231005542    8.520947e+01    0.000000e+00    0.000000e+00
    2       -76.0231008440    2.897984e-07    8.142760e-06    1.977698e-04
    3       -76.0231008707    2.672238e-08    2.644850e-06    9.945937e-05
    4       -76.0231008759    5.144457e-09    1.112619e-06    2.975423e-05
    5       -76.0231008764    5.663026e-10    5.120321e-07    1.028617e-05
    6       -76.0231008765    2.398792e-11    1.218308e-07    1.885782e-06
    7       -76.0231008765    1.350031e-12    3.049586e-08    3.540749e-07
    8       -76.0231008765    1.421085e-14    3.094022e-09    4.338918e-08
    9       -76.0231008765    0.000000e+00    4.858129e-10    1.001763e-08
   10       -76.0231008765    0.000000e+00    1.293519e-10    1.605664e-09
   11       -76.0231008765    0.000000e+00    1.594154e-11    2.325425e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560850     2A1     -1.339960     1B2     -0.702711  
   3A1     -0.568843     1B1     -0.497138  


  Unoccupied orbitals
   4A1      0.211903     2B2      0.304504     3B2      1.003417  
   5A1      1.086176     6A1      1.132680     2B1      1.168868  
   4B2      1.294780     7A1      1.414743     1A2      1.803869  
   8A1      1.816627     3B1      1.924914     9A1      2.569769  
   5B2      2.576319     6B2      2.805845     2A2      2.978284  
   4B1      2.990319    10A1      3.375741    11A1      3.708316  
   7B2      3.925860    12A1      4.107766  


        SCF total energy   =     -76.023100876466
        kinetic energy     =      75.807035350184
        nuc. attr. energy  =    -198.886966088285
        elec. rep. energy  =      47.056829861635
        potential energy   =    -151.830136226651
        virial theorem     =       1.997157896432
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:22 2003

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 algol.local.net
Sat Aug 30 17:41:22 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1863663298
	Total SCF Energy            =       -76.0231008765

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:23 2003

user time   =       1.11 seconds =       0.02 minutes
system time =       0.57 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:23 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231008765
Nuclear repulsion energy:      9.1863663298
One-electron energy:        -123.0799307381
Two-electron energy:          37.8704635319
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2094672062
Total SCF energy:            -76.0231008765

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12827379

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128273791   Delta_E -8.531E+01   Delta_C  7.459E-01  
Iter  1  Root  1 = -76.221815759   Delta_E -9.354E-02   Delta_C  7.172E-02  
Iter  2  Root  1 = -76.222966306   Delta_E -1.151E-03   Delta_C  2.123E-02  
Iter  3  Root  1 = -76.223103278   Delta_E -1.370E-04   Delta_C  6.223E-03  
Iter  4  Root  1 = -76.223114124   Delta_E -1.085E-05   Delta_C  1.642E-03  
Iter  5  Root  1 = -76.223115134   Delta_E -1.010E-06   Delta_C  4.949E-04  
Iter  6  Root  1 = -76.223115208   Delta_E -7.385E-08   Delta_C  1.379E-04  
Iter  7  Root  1 = -76.223115212   Delta_E -4.145E-09   Delta_C  2.566E-05 c

ROOT 1 ECI = -76.2231152119847


The 20 most important determinants

    1   -0.974854  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033920  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027307  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026883  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023100  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023074  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023074  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.023071  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.023071  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022064  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022064  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021686  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021686  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021106  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020955  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020150  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019388  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018797  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018797  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014356
 Write     0.004577
 Sigma1    0.001776
 Sigma2    0.389881
 Sigma3    0.187338
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:27 2003

user time   =       3.53 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242172429
  1.0     1.00782503   0.0000000000   1.4305047963   0.9857088937
  1.0     1.00782503   0.0000000000  -1.4305047963   0.9857088937

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95812944)
    (2 1 3) (0.95812944)
Bends
    (3 2 1 3) (104.38435362)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 2 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:27 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:27 2003

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 algol.local.net
Sat Aug 30 17:41:27 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1999255269626

  using old vector from file30 as initial guess
  energy from old vector:   -76.02310088

  level shift                      = 0.100000
  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 2.273389e-02


  Reading Occupations from file30

  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       -76.0231812954    8.522311e+01    0.000000e+00    0.000000e+00
    2       -76.0231824552    1.159799e-06    1.629244e-05    3.961512e-04
    3       -76.0231825622    1.069343e-07    5.293112e-06    1.989881e-04
    4       -76.0231825827    2.055671e-08    2.223614e-06    5.951436e-05
    5       -76.0231825850    2.260506e-09    1.024135e-06    2.052028e-05
    6       -76.0231825851    9.565326e-11    2.436143e-07    3.767287e-06
    7       -76.0231825851    5.272227e-12    6.080945e-08    7.093291e-07
    8       -76.0231825851    8.526513e-14    6.123992e-09    8.753608e-08
    9       -76.0231825851    2.842171e-14    9.606755e-10    1.996453e-08
   10       -76.0231825851   -2.842171e-14    2.559192e-10    3.185300e-09
   11       -76.0231825851    1.421085e-14    3.204503e-11    4.669086e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560605     2A1     -1.340696     1B2     -0.703452  
   3A1     -0.569115     1B1     -0.497242  


  Unoccupied orbitals
   4A1      0.212202     2B2      0.304873     3B2      1.004028  
   5A1      1.087285     6A1      1.132905     2B1      1.168841  
   4B2      1.294816     7A1      1.415007     1A2      1.804070  
   8A1      1.816595     3B1      1.924973     9A1      2.571706  
   5B2      2.578053     6B2      2.808860     2A2      2.979914  
   4B1      2.992118    10A1      3.378459    11A1      3.711516  
   7B2      3.928130    12A1      4.108757  


        SCF total energy   =     -76.023182585087
        kinetic energy     =      75.812561787975
        nuc. attr. energy  =    -198.916559087006
        elec. rep. energy  =      47.080814713944
        potential energy   =    -151.835744373062
        virial theorem     =       1.997229518813
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:27 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:27 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1999255270
	Total SCF Energy            =       -76.0231825851

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:29 2003

user time   =       1.15 seconds =       0.02 minutes
system time =       0.54 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:29 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231825851
Nuclear repulsion energy:      9.1999255270
One-electron energy:        -123.1039972990
Two-electron energy:          37.8808891870
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2231081120
Total SCF energy:            -76.0231825851

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12818828

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128188276   Delta_E -8.533E+01   Delta_C  7.465E-01  
Iter  1  Root  1 = -76.221816308   Delta_E -9.363E-02   Delta_C  7.175E-02  
Iter  2  Root  1 = -76.222967157   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223103868   Delta_E -1.367E-04   Delta_C  6.216E-03  
Iter  4  Root  1 = -76.223114678   Delta_E -1.081E-05   Delta_C  1.638E-03  
Iter  5  Root  1 = -76.223115682   Delta_E -1.004E-06   Delta_C  4.931E-04  
Iter  6  Root  1 = -76.223115755   Delta_E -7.330E-08   Delta_C  1.373E-04  
Iter  7  Root  1 = -76.223115759   Delta_E -4.109E-09   Delta_C  2.556E-05 c

ROOT 1 ECI = -76.2231157590615


The 20 most important determinants

    1   -0.974893  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033778  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026897  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026867  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023122  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023080  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023080  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022826  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022826  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022037  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022037  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021684  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021684  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021519  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020964  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019890  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019410  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019112  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019112  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014431
 Write     0.004528
 Sigma1    0.001769
 Sigma2    0.387954
 Sigma3    0.187613
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:32 2003

user time   =       3.54 seconds =       0.06 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240468832
  1.0     1.00782503   0.0000000000   1.4283135500   0.9843570277
  1.0     1.00782503   0.0000000000  -1.4283135500   0.9843570277

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95671951)
    (2 1 3) (0.95671951)
Bends
    (3 2 1 3) (104.37544206)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 3 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:32 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:32 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:32 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1927483422215

  using old vector from file30 as initial guess
  energy from old vector:   -76.02318259

  level shift                      = 0.100000
  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 2.275981e-02


  Reading Occupations from file30

  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       -76.0231356861    8.521588e+01    0.000000e+00    0.000000e+00
    2       -76.0231360785    3.923999e-07    1.010533e-05    2.452593e-04
    3       -76.0231361180    3.956050e-08    3.248190e-06    1.159138e-04
    4       -76.0231361260    7.947193e-09    1.416995e-06    3.667847e-05
    5       -76.0231361269    9.599717e-10    6.954282e-07    1.292631e-05
    6       -76.0231361270    2.873435e-11    1.314809e-07    2.042138e-06
    7       -76.0231361270    2.017941e-12    3.805070e-08    3.958136e-07
    8       -76.0231361270    2.842171e-14    3.303700e-09    5.593517e-08
    9       -76.0231361270    0.000000e+00    6.582474e-10    1.282155e-08
   10       -76.0231361270    0.000000e+00    1.541430e-10    1.900013e-09
   11       -76.0231361270    0.000000e+00    2.019042e-11    2.907135e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560770     2A1     -1.340349     1B2     -0.702946  
   3A1     -0.569086     1B1     -0.497209  


  Unoccupied orbitals
   4A1      0.212032     2B2      0.304670     3B2      1.003477  
   5A1      1.086854     6A1      1.132797     2B1      1.168839  
   4B2      1.294791     7A1      1.415083     1A2      1.804088  
   8A1      1.816162     3B1      1.924741     9A1      2.570714  
   5B2      2.577517     6B2      2.807140     2A2      2.978681  
   4B1      2.991549    10A1      3.376899    11A1      3.709733  
   7B2      3.927117    12A1      4.107944  


        SCF total energy   =     -76.023136126967
        kinetic energy     =      75.809679574298
        nuc. attr. energy  =    -198.900727006416
        elec. rep. energy  =      47.067911305151
        potential energy   =    -151.832815701265
        virial theorem     =       1.997192215902
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:32 2003

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 algol.local.net
Sat Aug 30 17:41:32 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1927483422
	Total SCF Energy            =       -76.0231361270

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:34 2003

user time   =       1.11 seconds =       0.02 minutes
system time =       0.56 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:34 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231361270
Nuclear repulsion energy:      9.1927483422
One-electron energy:        -123.0910474321
Two-electron energy:          37.8751629629
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2158844692
Total SCF energy:            -76.0231361270

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12823480

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128234802   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221817005   Delta_E -9.358E-02   Delta_C  7.173E-02  
Iter  2  Root  1 = -76.222967753   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104621   Delta_E -1.369E-04   Delta_C  6.220E-03  
Iter  4  Root  1 = -76.223115452   Delta_E -1.083E-05   Delta_C  1.640E-03  
Iter  5  Root  1 = -76.223116458   Delta_E -1.007E-06   Delta_C  4.940E-04  
Iter  6  Root  1 = -76.223116532   Delta_E -7.357E-08   Delta_C  1.376E-04  
Iter  7  Root  1 = -76.223116536   Delta_E -4.127E-09   Delta_C  2.561E-05 c

ROOT 1 ECI = -76.2231165360913


The 20 most important determinants

    1   -0.974871  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033868  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027007  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026875  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023116  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023080  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023080  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022892  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022892  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022053  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022053  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021693  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021693  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021406  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020959  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019957  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019396  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019018  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019018  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014154
 Write     0.004486
 Sigma1    0.001789
 Sigma2    0.387931
 Sigma3    0.187299
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:38 2003

user time   =       3.50 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242189303
  1.0     1.00782503   0.0000000000   1.4289381293   0.9857222840
  1.0     1.00782503   0.0000000000  -1.4289381293   0.9857222840

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95747947)
    (2 1 3) (0.95747947)
Bends
    (3 2 1 3) (104.32277559)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 4 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:38 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:38 2003

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 algol.local.net
Sat Aug 30 17:41:38 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1935337662104

  using old vector from file30 as initial guess
  energy from old vector:   -76.02313613

  level shift                      = 0.100000
  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 2.275842e-02


  Reading Occupations from file30

  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       -76.0231490325    8.521668e+01    0.000000e+00    0.000000e+00
    2       -76.0231491816    1.490588e-07    7.097455e-06    1.612455e-04
    3       -76.0231491915    9.921251e-09    1.855053e-06    4.930491e-05
    4       -76.0231491926    1.101341e-09    4.862703e-07    1.526774e-05
    5       -76.0231491928    2.090417e-10    3.246661e-07    5.787405e-06
    6       -76.0231491928    6.153300e-12    6.504588e-08    8.563469e-07
    7       -76.0231491928    1.563194e-13    9.468671e-09    1.297351e-07
    8       -76.0231491928   -1.421085e-14    1.442081e-09    3.022324e-08
    9       -76.0231491928    1.421085e-14    2.681904e-10    5.015370e-09
   10       -76.0231491928    1.421085e-14    5.929976e-11    7.530134e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560685     2A1     -1.340306     1B2     -0.703217  
   3A1     -0.568871     1B1     -0.497170  


  Unoccupied orbitals
   4A1      0.212073     2B2      0.304707     3B2      1.003968  
   5A1      1.086610     6A1      1.132784     2B1      1.168870  
   4B2      1.294804     7A1      1.414669     1A2      1.803851  
   8A1      1.817059     3B1      1.925145     9A1      2.570761  
   5B2      2.576852     6B2      2.807568     2A2      2.979517  
   4B1      2.990887    10A1      3.377299    11A1      3.710097  
   7B2      3.926866    12A1      4.108576  


        SCF total energy   =     -76.023149192811
        kinetic energy     =      75.809910824516
        nuc. attr. energy  =    -198.902778177923
        elec. rep. energy  =      47.069718160596
        potential energy   =    -151.833060017327
        virial theorem     =       1.997195086358
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:38 2003

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 algol.local.net
Sat Aug 30 17:41:38 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1935337662
	Total SCF Energy            =       -76.0231491928

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:39 2003

user time   =       1.16 seconds =       0.02 minutes
system time =       0.51 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:39 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231491928
Nuclear repulsion energy:      9.1935337662
One-electron energy:        -123.0928673534
Two-electron energy:          37.8761843944
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2166829590
Total SCF energy:            -76.0231491928

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822910

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128229101   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221816921   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967569   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104386   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115211   Delta_E -1.083E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116218   Delta_E -1.007E-06   Delta_C  4.940E-04  
Iter  6  Root  1 = -76.223116291   Delta_E -7.358E-08   Delta_C  1.376E-04  
Iter  7  Root  1 = -76.223116295   Delta_E -4.127E-09   Delta_C  2.561E-05 c

ROOT 1 ECI = -76.2231162954612


The 20 most important determinants

    1   -0.974876  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033830  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027202  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026875  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023106  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023074  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023074  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.023008  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.023008  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022048  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022048  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021677  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021677  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021214  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020959  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020086  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019401  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018889  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018889  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014270
 Write     0.004443
 Sigma1    0.001799
 Sigma2    0.388344
 Sigma3    0.187466
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:43 2003

user time   =       3.50 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240451834
  1.0     1.00782503   0.0000000000   1.4298797370   0.9843435395
  1.0     1.00782503   0.0000000000  -1.4298797370   0.9843435395

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95736949)
    (2 1 3) (0.95736949)
Bends
    (3 2 1 3) (104.43702010)
Saving energy.

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


******* OPTKING: --grad_energy 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240451834
  1.0     1.00782503   0.0000000000   1.4298797370   0.9843435395
  1.0     1.00782503   0.0000000000  -1.4298797370   0.9843435395

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95736949)
    (2 1 3) (0.95736949)
Bends
    (3 2 1 3) (104.43702010)

 ** Calculating file11.dat from energies. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )
Displacement energies, Check for precision!
 -76.2231152120
 -76.2231157591
 -76.2231165361
 -76.2231162955

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


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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241320677
  1.0     1.00782503   0.0000000000   1.4294091425   0.9850329978
  1.0     1.00782503   0.0000000000  -1.4294091425   0.9850329978
                      -0.0000000000   0.0000000000   0.0000025124
                      -0.0000000000   0.0001257050  -0.0000012562
                      -0.0000000000  -0.0001257050  -0.0000012562

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95742448)
    (2 1 3) (0.95742448)
Bends
    (3 2 1 3) (104.37989784)
 
 ** Taking normal optimization step. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )

Current DETCI energy before step       -76.2231165010

Taking geometry step number 3

BuB^t Determinant: 2.418778e+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  -1.4915778663   0.0011925573   0.0001669716  -1.4914108946
 2   1.7109575000  -0.0005245429  -0.0007359785   1.7102215214
   MAX force:    0.0011925573   RMS force:    0.0009212323

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000164938410  0.000000079163
    3  0.000000031457  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1241817686
  1.0   0.0000000000   1.4288796367   0.9854273925
  1.0   0.0000000000  -1.4288796367   0.9854273925

Geometry written to chkpt

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:43 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:43 2003

user time   =       0.02 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:43 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1939840301512

  using old vector from file30 as initial guess
  energy from old vector:   -76.02314919

  level shift                      = 0.100000
  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 2.275542e-02


  Reading Occupations from file30

  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       -76.0231445871    8.521713e+01    0.000000e+00    0.000000e+00
    2       -76.0231446887    1.015938e-07    5.755067e-06    1.355034e-04
    3       -76.0231446939    5.246477e-09    1.300620e-06    3.273329e-05
    4       -76.0231446942    2.359997e-10    2.602250e-07    7.015537e-06
    5       -76.0231446942    5.330492e-11    1.380759e-07    3.429294e-06
    6       -76.0231446942    3.694822e-12    4.506458e-08    7.201196e-07
    7       -76.0231446942    2.415845e-13    1.340500e-08    1.671818e-07
    8       -76.0231446942    0.000000e+00    1.066635e-09    2.492850e-08
    9       -76.0231446942    0.000000e+00    3.059455e-10    6.439706e-09
   10       -76.0231446942    0.000000e+00    3.837767e-11    5.581755e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560738     2A1     -1.340405     1B2     -0.703044  
   3A1     -0.569081     1B1     -0.497213  


  Unoccupied orbitals
   4A1      0.212062     2B2      0.304706     3B2      1.003592  
   5A1      1.086914     6A1      1.132814     2B1      1.168841  
   4B2      1.294796     7A1      1.415050     1A2      1.804073  
   8A1      1.816278     3B1      1.924800     9A1      2.570882  
   5B2      2.577575     6B2      2.807448     2A2      2.978928  
   4B1      2.991612    10A1      3.377179    11A1      3.710047  
   7B2      3.927274    12A1      4.108110  


        SCF total energy   =     -76.023144694240
        kinetic energy     =      75.810171513222
        nuc. attr. energy  =    -198.903468449005
        elec. rep. energy  =      47.070152241543
        potential energy   =    -151.833316207463
        virial theorem     =       1.997198574436
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:43 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:43 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1939840302
	Total SCF Energy            =       -76.0231446942

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:45 2003

user time   =       1.08 seconds =       0.02 minutes
system time =       0.62 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:45 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231446942
Nuclear repulsion energy:      9.1939840302
One-electron energy:        -123.0932969358
Two-electron energy:          37.8761682114
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2171287244
Total SCF energy:            -76.0231446942

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822693

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128226927   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221817058   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967818   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104657   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115484   Delta_E -1.083E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116490   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116564   Delta_E -7.352E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116568   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231165679620


The 20 most important determinants

    1   -0.974875  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033851  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026998  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023116  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023080  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023080  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022887  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022887  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022050  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022050  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021690  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021690  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021415  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019952  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019399  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019027  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019027  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014522
 Write     0.004480
 Sigma1    0.001777
 Sigma2    0.388699
 Sigma3    0.187405
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:48 2003

user time   =       3.46 seconds =       0.06 minutes
system time =       0.08 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --disp_irrep --irrep 1 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241817686
  1.0     1.00782503   0.0000000000   1.4288796367   0.9854273925
  1.0     1.00782503   0.0000000000  -1.4288796367   0.9854273925

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95734724)
    (2 1 3) (0.95734724)
Bends
    (3 2 1 3) (104.33711310)

  Symmetry Adapted Internal Coordinates = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
    ("B2 " (1 2)
     ( 0.71 -0.71))
  )
Found 2 internals of irrep 1 
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

Displacement Matrix
 -0.00100  0.00000  0.00000
  0.00100  0.00000  0.00000
  0.00000 -0.00100  0.00000
  0.00000  0.00100  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321477141  0.000000033044
    3  0.000000012035  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242669901
  1.0   0.0000000000   1.4299750028   0.9861036556
  1.0   0.0000000000  -1.4299750028   0.9861036556

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321477141  0.000000033092
    3  0.000000012036  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1240965378
  1.0   0.0000000000   1.4277843321   0.9847510551
  1.0   0.0000000000  -1.4277843321   0.9847510551

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208800786  0.000000102601
    3  0.000000056489  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242686051
  1.0   0.0000000000   1.4284083785   0.9861164714
  1.0   0.0000000000  -1.4284083785   0.9861164714

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208800786  0.000000102582
    3  0.000000056489  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1240949105
  1.0   0.0000000000   1.4293504764   0.9847381413
  1.0   0.0000000000  -1.4293504764   0.9847381413
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 1 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:48 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:48 2003

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 algol.local.net
Sat Aug 30 17:41:48 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1872082463175

  using old vector from file30 as initial guess
  energy from old vector:   -76.02314469

  level shift                      = 0.100000
  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 2.278064e-02


  Reading Occupations from file30

  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       -76.0231027914    8.521031e+01    0.000000e+00    0.000000e+00
    2       -76.0231030813    2.898439e-07    8.143946e-06    1.977310e-04
    3       -76.0231031080    2.672215e-08    2.645392e-06    9.945948e-05
    4       -76.0231031131    5.145381e-09    1.112494e-06    2.976056e-05
    5       -76.0231031137    5.662599e-10    5.118879e-07    1.028616e-05
    6       -76.0231031137    2.400213e-11    1.218264e-07    1.886170e-06
    7       -76.0231031137    1.335820e-12    3.048011e-08    3.545431e-07
    8       -76.0231031137    2.842171e-14    3.091294e-09    4.349953e-08
    9       -76.0231031137   -1.421085e-14    4.857603e-10    1.002037e-08
   10       -76.0231031137    1.421085e-14    1.293114e-10    1.605317e-09
   11       -76.0231031137    0.000000e+00    1.593957e-11    2.325290e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560861     2A1     -1.340037     1B2     -0.702673  
   3A1     -0.568945     1B1     -0.497161  


  Unoccupied orbitals
   4A1      0.211913     2B2      0.304521     3B2      1.003287  
   5A1      1.086360     6A1      1.132702     2B1      1.168854  
   4B2      1.294778     7A1      1.414918     1A2      1.803973  
   8A1      1.816294     3B1      1.924770     9A1      2.569914  
   5B2      2.576708     6B2      2.805940     2A2      2.978113  
   4B1      2.990712    10A1      3.375821    11A1      3.708450  
   7B2      3.926142    12A1      4.107617  


        SCF total energy   =     -76.023103113740
        kinetic energy     =      75.807410899138
        nuc. attr. energy  =    -198.888679582482
        elec. rep. energy  =      47.058165569604
        potential energy   =    -151.830514012878
        virial theorem     =       1.997162807018
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:48 2003

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 algol.local.net
Sat Aug 30 17:41:49 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1872082463
	Total SCF Energy            =       -76.0231031137

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:50 2003

user time   =       1.04 seconds =       0.02 minutes
system time =       0.64 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:50 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231031137
Nuclear repulsion energy:      9.1872082463
One-electron energy:        -123.0812686833
Two-electron energy:          37.8709573233
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2103113601
Total SCF energy:            -76.0231031137

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12826898

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128268978   Delta_E -8.532E+01   Delta_C  7.460E-01  
Iter  1  Root  1 = -76.221816065   Delta_E -9.355E-02   Delta_C  7.172E-02  
Iter  2  Root  1 = -76.222966674   Delta_E -1.151E-03   Delta_C  2.123E-02  
Iter  3  Root  1 = -76.223103643   Delta_E -1.370E-04   Delta_C  6.223E-03  
Iter  4  Root  1 = -76.223114489   Delta_E -1.085E-05   Delta_C  1.641E-03  
Iter  5  Root  1 = -76.223115498   Delta_E -1.009E-06   Delta_C  4.947E-04  
Iter  6  Root  1 = -76.223115572   Delta_E -7.380E-08   Delta_C  1.378E-04  
Iter  7  Root  1 = -76.223115576   Delta_E -4.142E-09   Delta_C  2.565E-05 c

ROOT 1 ECI = -76.2231155760728


The 20 most important determinants

    1   -0.974855  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033923  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027203  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026882  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023105  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.023009  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.023009  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022064  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022064  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021692  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021692  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021209  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020955  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020082  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019388  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018870  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018870  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014414
 Write     0.004512
 Sigma1    0.001794
 Sigma2    0.389096
 Sigma3    0.187524
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:54 2003

user time   =       3.52 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242669901
  1.0     1.00782503   0.0000000000   1.4299750028   0.9861036556
  1.0     1.00782503   0.0000000000  -1.4299750028   0.9861036556

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95805221)
    (2 1 3) (0.95805221)
Bends
    (3 2 1 3) (104.34156888)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 2 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:54 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:54 2003

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 algol.local.net
Sat Aug 30 17:41:54 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2007698015241

  using old vector from file30 as initial guess
  energy from old vector:   -76.02310311

  level shift                      = 0.100000
  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 2.273020e-02


  Reading Occupations from file30

  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       -76.0231829456    8.522395e+01    0.000000e+00    0.000000e+00
    2       -76.0231841055    1.159982e-06    1.629481e-05    3.960741e-04
    3       -76.0231842125    1.069334e-07    5.294196e-06    1.989884e-04
    4       -76.0231842330    2.056035e-08    2.223363e-06    5.952708e-05
    5       -76.0231842353    2.260307e-09    1.023846e-06    2.052028e-05
    6       -76.0231842354    9.568168e-11    2.436054e-07    3.768061e-06
    7       -76.0231842354    5.258016e-12    6.077783e-08    7.102642e-07
    8       -76.0231842354    9.947598e-14    6.118598e-09    8.776120e-08
    9       -76.0231842354    0.000000e+00    9.605725e-10    1.996986e-08
   10       -76.0231842354    0.000000e+00    2.558403e-10    3.184631e-09
   11       -76.0231842354    0.000000e+00    3.204057e-11    4.668751e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560616     2A1     -1.340773     1B2     -0.703414  
   3A1     -0.569217     1B1     -0.497265  


  Unoccupied orbitals
   4A1      0.212212     2B2      0.304890     3B2      1.003898  
   5A1      1.087465     6A1      1.132931     2B1      1.168827  
   4B2      1.294815     7A1      1.415182     1A2      1.804174  
   8A1      1.816263     3B1      1.924830     9A1      2.571850  
   5B2      2.578443     6B2      2.808955     2A2      2.979743  
   4B1      2.992512    10A1      3.378537    11A1      3.711649  
   7B2      3.928413    12A1      4.108607  


        SCF total energy   =     -76.023184235396
        kinetic energy     =      75.812938880011
        nuc. attr. energy  =    -198.918277599529
        elec. rep. energy  =      47.082154484123
        potential energy   =    -151.836123115407
        virial theorem     =       1.997234457390
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:54 2003

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 algol.local.net
Sat Aug 30 17:41:54 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2007698015
	Total SCF Energy            =       -76.0231842354

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:56 2003

user time   =       0.88 seconds =       0.01 minutes
system time =       0.79 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:56 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231842354
Nuclear repulsion energy:      9.2007698015
One-electron energy:        -123.1053387195
Two-electron energy:          37.8813846826
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2239540369
Total SCF energy:            -76.0231842354

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12818287

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128182873   Delta_E -8.533E+01   Delta_C  7.465E-01  
Iter  1  Root  1 = -76.221816020   Delta_E -9.363E-02   Delta_C  7.176E-02  
Iter  2  Root  1 = -76.222966930   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223103638   Delta_E -1.367E-04   Delta_C  6.216E-03  
Iter  4  Root  1 = -76.223114447   Delta_E -1.081E-05   Delta_C  1.637E-03  
Iter  5  Root  1 = -76.223115450   Delta_E -1.003E-06   Delta_C  4.929E-04  
Iter  6  Root  1 = -76.223115524   Delta_E -7.325E-08   Delta_C  1.373E-04  
Iter  7  Root  1 = -76.223115528   Delta_E -4.106E-09   Delta_C  2.555E-05 c

ROOT 1 ECI = -76.2231155276304


The 20 most important determinants

    1   -0.974894  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033780  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026866  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.026788  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    6    0.023127  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023083  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023083  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022761  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022761  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022037  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022037  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021689  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021689  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021626  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020964  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019819  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019410  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019187  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019187  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014311
 Write     0.004437
 Sigma1    0.001800
 Sigma2    0.388929
 Sigma3    0.187516
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:59 2003

user time   =       3.53 seconds =       0.06 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240965378
  1.0     1.00782503   0.0000000000   1.4277843321   0.9847510551
  1.0     1.00782503   0.0000000000  -1.4277843321   0.9847510551

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95664228)
    (2 1 3) (0.95664228)
Bends
    (3 2 1 3) (104.33265732)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 3 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:59 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:41:59 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:41:59 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1935915001068

  using old vector from file30 as initial guess
  energy from old vector:   -76.02318424

  level shift                      = 0.100000
  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 2.275612e-02


  Reading Occupations from file30

  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       -76.0231375086    8.521673e+01    0.000000e+00    0.000000e+00
    2       -76.0231379010    3.924467e-07    1.010674e-05    2.452191e-04
    3       -76.0231379406    3.956329e-08    3.248765e-06    1.159273e-04
    4       -76.0231379485    7.947506e-09    1.416715e-06    3.668485e-05
    5       -76.0231379495    9.596164e-10    6.951108e-07    1.292504e-05
    6       -76.0231379495    2.872014e-11    1.314503e-07    2.042303e-06
    7       -76.0231379495    2.032152e-12    3.803548e-08    3.956661e-07
    8       -76.0231379495    2.842171e-14    3.300886e-09    5.605789e-08
    9       -76.0231379495    0.000000e+00    6.582104e-10    1.282556e-08
   10       -76.0231379495    0.000000e+00    1.540567e-10    1.899178e-09
   11       -76.0231379495    1.421085e-14    2.018858e-11    2.907528e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560781     2A1     -1.340426     1B2     -0.702908  
   3A1     -0.569188     1B1     -0.497232  


  Unoccupied orbitals
   4A1      0.212042     2B2      0.304687     3B2      1.003347  
   5A1      1.087035     6A1      1.132822     2B1      1.168825  
   4B2      1.294790     7A1      1.415258     1A2      1.804192  
   8A1      1.815829     3B1      1.924598     9A1      2.570859  
   5B2      2.577905     6B2      2.807238     2A2      2.978510  
   4B1      2.991942    10A1      3.376976    11A1      3.709867  
   7B2      3.927399    12A1      4.107795  


        SCF total energy   =     -76.023137949518
        kinetic energy     =      75.810055823944
        nuc. attr. energy  =    -198.902443024583
        elec. rep. energy  =      47.069249251121
        potential energy   =    -151.833193773462
        virial theorem     =       1.997197141143
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:41:59 2003

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 algol.local.net
Sat Aug 30 17:41:59 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1935915001
	Total SCF Energy            =       -76.0231379495

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:01 2003

user time   =       0.93 seconds =       0.02 minutes
system time =       0.75 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:01 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231379495
Nuclear repulsion energy:      9.1935915001
One-electron energy:        -123.0923872006
Two-electron energy:          37.8756577510
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2167294496
Total SCF energy:            -76.0231379495

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822958

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128229581   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221816899   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967709   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104573   Delta_E -1.369E-04   Delta_C  6.220E-03  
Iter  4  Root  1 = -76.223115403   Delta_E -1.083E-05   Delta_C  1.640E-03  
Iter  5  Root  1 = -76.223116409   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116483   Delta_E -7.352E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116487   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231164868790


The 20 most important determinants

    1   -0.974872  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033871  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026900  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023121  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023083  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023083  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022828  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022828  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022053  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022053  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021698  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021698  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021511  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019888  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019396  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019092  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019092  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014389
 Write     0.004482
 Sigma1    0.001779
 Sigma2    0.388110
 Sigma3    0.187205
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:04 2003

user time   =       3.51 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242686051
  1.0     1.00782503   0.0000000000   1.4284083785   0.9861164714
  1.0     1.00782503   0.0000000000  -1.4284083785   0.9861164714

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95740223)
    (2 1 3) (0.95740223)
Bends
    (3 2 1 3) (104.27999084)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 4 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:04 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:04 2003

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 algol.local.net
Sat Aug 30 17:42:04 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1943767971271

  using old vector from file30 as initial guess
  energy from old vector:   -76.02313795

  level shift                      = 0.100000
  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 2.275472e-02


  Reading Occupations from file30

  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       -76.0231510986    8.521753e+01    0.000000e+00    0.000000e+00
    2       -76.0231512477    1.491149e-07    7.100096e-06    1.612746e-04
    3       -76.0231512576    9.920839e-09    1.855057e-06    4.937320e-05
    4       -76.0231512587    1.102535e-09    4.863036e-07    1.529334e-05
    5       -76.0231512589    2.088143e-10    3.243911e-07    5.784216e-06
    6       -76.0231512590    6.124878e-12    6.498499e-08    8.557016e-07
    7       -76.0231512590    1.705303e-13    9.455990e-09    1.300243e-07
    8       -76.0231512590    0.000000e+00    1.440429e-09    3.022606e-08
    9       -76.0231512590    0.000000e+00    2.677633e-10    5.012088e-09
   10       -76.0231512590    0.000000e+00    5.922593e-11    7.528343e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560696     2A1     -1.340383     1B2     -0.703179  
   3A1     -0.568973     1B1     -0.497193  


  Unoccupied orbitals
   4A1      0.212083     2B2      0.304724     3B2      1.003838  
   5A1      1.086793     6A1      1.132807     2B1      1.168856  
   4B2      1.294802     7A1      1.414843     1A2      1.803955  
   8A1      1.816726     3B1      1.925001     9A1      2.570905  
   5B2      2.577242     6B2      2.807661     2A2      2.979345  
   4B1      2.991281    10A1      3.377380    11A1      3.710230  
   7B2      3.927148    12A1      4.108426  


        SCF total energy   =     -76.023151258950
        kinetic energy     =      75.810287214715
        nuc. attr. energy  =    -198.904494162828
        elec. rep. energy  =      47.071055689162
        potential energy   =    -151.833438473665
        virial theorem     =       1.997200010251
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:04 2003

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 algol.local.net
Sat Aug 30 17:42:05 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1943767971
	Total SCF Energy            =       -76.0231512590

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:06 2003

user time   =       1.02 seconds =       0.02 minutes
system time =       0.68 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:06 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231512590
Nuclear repulsion energy:      9.1943767971
One-electron energy:        -123.0942069481
Two-electron energy:          37.8766788920
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2175280561
Total SCF energy:            -76.0231512590

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822411

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128224106   Delta_E -8.532E+01   Delta_C  7.463E-01  
Iter  1  Root  1 = -76.221817047   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967757   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104570   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115395   Delta_E -1.082E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116401   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116474   Delta_E -7.353E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116478   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231164784532


The 20 most important determinants

    1   -0.974877  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033832  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027096  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023112  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022945  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022945  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022048  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022048  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021683  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021683  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021319  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020017  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019401  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018963  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018963  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014265
 Write     0.004430
 Sigma1    0.001792
 Sigma2    0.388703
 Sigma3    0.187411
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:10 2003

user time   =       3.53 seconds =       0.06 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240949105
  1.0     1.00782503   0.0000000000   1.4293504764   0.9847381413
  1.0     1.00782503   0.0000000000  -1.4293504764   0.9847381413

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95729225)
    (2 1 3) (0.95729225)
Bends
    (3 2 1 3) (104.39423536)
Saving energy.

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


******* OPTKING: --grad_energy 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240949105
  1.0     1.00782503   0.0000000000   1.4293504764   0.9847381413
  1.0     1.00782503   0.0000000000  -1.4293504764   0.9847381413

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95729225)
    (2 1 3) (0.95729225)
Bends
    (3 2 1 3) (104.39423536)

 ** Calculating file11.dat from energies. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )
Displacement energies, Check for precision!
 -76.2231155761
 -76.2231155276
 -76.2231164869
 -76.2231164785

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


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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241817686
  1.0     1.00782503   0.0000000000   1.4288796367   0.9854273925
  1.0     1.00782503   0.0000000000  -1.4288796367   0.9854273925
                      -0.0000000000  -0.0000000000   0.0000132570
                      -0.0000000000  -0.0000064481  -0.0000066285
                      -0.0000000000   0.0000064481  -0.0000066285

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95734724)
    (2 1 3) (0.95734724)
Bends
    (3 2 1 3) (104.33711310)
 
 ** Taking normal optimization step. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )

Current DETCI energy before step       -76.2231165680

Taking geometry step number 4

BuB^t Determinant: 2.419169e+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  -1.4914108946  -0.0001055983  -0.0000127050  -1.4914235996
 2   1.7102215214  -0.0000183670  -0.0000244556   1.7101970659
   MAX force:    0.0001055983   RMS force:    0.0000757903

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000006400877  0.000000000190
    3  0.000000000064  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1241849753
  1.0   0.0000000000   1.4288820329   0.9854528389
  1.0   0.0000000000  -1.4288820329   0.9854528389

Geometry written to chkpt

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:10 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:10 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:10 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1938882792932

  using old vector from file30 as initial guess
  energy from old vector:   -76.02315126

  level shift                      = 0.100000
  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 2.275576e-02


  Reading Occupations from file30

  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       -76.0231439728    8.521703e+01    0.000000e+00    0.000000e+00
    2       -76.0231440128    4.001387e-08    3.678978e-06    8.297248e-05
    3       -76.0231440155    2.734268e-09    9.759466e-07    2.607630e-05
    4       -76.0231440159    3.295781e-10    2.649113e-07    8.307352e-06
    5       -76.0231440159    5.957190e-11    1.744963e-07    3.078236e-06
    6       -76.0231440159    1.662670e-12    3.434122e-08    4.439341e-07
    7       -76.0231440159    2.842171e-14    4.511300e-09    6.756402e-08
    8       -76.0231440159    1.421085e-14    7.199412e-10    1.451559e-08
    9       -76.0231440159   -1.421085e-14    1.179876e-10    2.355502e-09
   10       -76.0231440159    1.421085e-14    2.996265e-11    3.792126e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560741     2A1     -1.340401     1B2     -0.703036  
   3A1     -0.569081     1B1     -0.497213  


  Unoccupied orbitals
   4A1      0.212060     2B2      0.304703     3B2      1.003583  
   5A1      1.086910     6A1      1.132813     2B1      1.168840  
   4B2      1.294796     7A1      1.415053     1A2      1.804075  
   8A1      1.816267     3B1      1.924794     9A1      2.570869  
   5B2      2.577572     6B2      2.807424     2A2      2.978907  
   4B1      2.991609    10A1      3.377157    11A1      3.710023  
   7B2      3.927262    12A1      4.108096  


        SCF total energy   =     -76.023144015912
        kinetic energy     =      75.810133566634
        nuc. attr. energy  =    -198.903255346917
        elec. rep. energy  =      47.069977764370
        potential energy   =    -151.833277582546
        virial theorem     =       1.997198084188
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:10 2003

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 algol.local.net
Sat Aug 30 17:42:10 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1938882793
	Total SCF Energy            =       -76.0231440159

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:12 2003

user time   =       1.03 seconds =       0.02 minutes
system time =       0.66 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:12 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231440159
Nuclear repulsion energy:      9.1938882793
One-electron energy:        -123.0931217803
Two-electron energy:          37.8760894851
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2170322952
Total SCF energy:            -76.0231440159

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822754

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128227540   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221817056   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967816   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104657   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115484   Delta_E -1.083E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116490   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116564   Delta_E -7.353E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116568   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231165681177


The 20 most important determinants

    1   -0.974874  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033853  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026998  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023116  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023080  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023080  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022887  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022887  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022051  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022051  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021691  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021691  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021415  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019953  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019398  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019027  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019027  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014392
 Write     0.004422
 Sigma1    0.001785
 Sigma2    0.387819
 Sigma3    0.186892
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:15 2003

user time   =       3.48 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --disp_irrep --irrep 1 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241849753
  1.0     1.00782503   0.0000000000   1.4288820329   0.9854528389
  1.0     1.00782503   0.0000000000  -1.4288820329   0.9854528389

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95735754)
    (2 1 3) (0.95735754)
Bends
    (3 2 1 3) (104.33577275)

  Symmetry Adapted Internal Coordinates = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
    ("B2 " (1 2)
     ( 0.71 -0.71))
  )
Found 2 internals of irrep 1 
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

Displacement Matrix
 -0.00100  0.00000  0.00000
  0.00100  0.00000  0.00000
  0.00000 -0.00100  0.00000
  0.00000  0.00100  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321476783  0.000000033043
    3  0.000000012036  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000  -0.0000000000  -0.1242701982
  1.0   0.0000000000   1.4299773906   0.9861291129
  1.0   0.0000000000  -1.4299773906   0.9861291129

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321476783  0.000000033092
    3  0.000000012036  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000  -0.0000000000  -0.1240997432
  1.0   0.0000000000   1.4277867367   0.9847764907
  1.0   0.0000000000  -1.4277867367   0.9847764907

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208803292  0.000000102602
    3  0.000000056490  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242718121
  1.0   0.0000000000   1.4284107596   0.9861419198
  1.0   0.0000000000  -1.4284107596   0.9861419198

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208803292  0.000000102583
    3  0.000000056489  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1240981169
  1.0   0.0000000000   1.4293528877   0.9847635858
  1.0   0.0000000000  -1.4293528877   0.9847635858
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 1 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:15 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:15 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:15 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1871126384197

  using old vector from file30 as initial guess
  energy from old vector:   -76.02314402

  level shift                      = 0.100000
  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 2.278098e-02


  Reading Occupations from file30

  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       -76.0231020857    8.521021e+01    0.000000e+00    0.000000e+00
    2       -76.0231023756    2.898371e-07    8.143836e-06    1.977272e-04
    3       -76.0231024023    2.672184e-08    2.645371e-06    9.945923e-05
    4       -76.0231024074    5.145381e-09    1.112496e-06    2.976020e-05
    5       -76.0231024080    5.662741e-10    5.118878e-07    1.028643e-05
    6       -76.0231024080    2.400213e-11    1.218244e-07    1.886170e-06
    7       -76.0231024080    1.335820e-12    3.048046e-08    3.545519e-07
    8       -76.0231024080    2.842171e-14    3.091420e-09    4.349895e-08
    9       -76.0231024080   -1.421085e-14    4.858097e-10    1.002077e-08
   10       -76.0231024080    0.000000e+00    1.293218e-10    1.605425e-09
   11       -76.0231024080    0.000000e+00    1.593874e-11    2.325192e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560864     2A1     -1.340033     1B2     -0.702665  
   3A1     -0.568946     1B1     -0.497161  


  Unoccupied orbitals
   4A1      0.211910     2B2      0.304518     3B2      1.003277  
   5A1      1.086356     6A1      1.132700     2B1      1.168854  
   4B2      1.294778     7A1      1.414921     1A2      1.803975  
   8A1      1.816283     3B1      1.924765     9A1      2.569901  
   5B2      2.576705     6B2      2.805916     2A2      2.978092  
   4B1      2.990709    10A1      3.375799    11A1      3.708425  
   7B2      3.926130    12A1      4.107603  


        SCF total energy   =     -76.023102408016
        kinetic energy     =      75.807373051608
        nuc. attr. energy  =    -198.888466769545
        elec. rep. energy  =      47.057991309921
        potential energy   =    -151.830475459624
        virial theorem     =       1.997162318433
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:15 2003

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 algol.local.net
Sat Aug 30 17:42:15 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1871126384
	Total SCF Energy            =       -76.0231024080

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:17 2003

user time   =       0.93 seconds =       0.02 minutes
system time =       0.77 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:17 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231024080
Nuclear repulsion energy:      9.1871126384
One-electron energy:        -123.0810937179
Two-electron energy:          37.8708786715
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2102150464
Total SCF energy:            -76.0231024080

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12826957

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128269565   Delta_E -8.532E+01   Delta_C  7.460E-01  
Iter  1  Root  1 = -76.221816036   Delta_E -9.355E-02   Delta_C  7.172E-02  
Iter  2  Root  1 = -76.222966645   Delta_E -1.151E-03   Delta_C  2.123E-02  
Iter  3  Root  1 = -76.223103616   Delta_E -1.370E-04   Delta_C  6.223E-03  
Iter  4  Root  1 = -76.223114462   Delta_E -1.085E-05   Delta_C  1.641E-03  
Iter  5  Root  1 = -76.223115471   Delta_E -1.009E-06   Delta_C  4.947E-04  
Iter  6  Root  1 = -76.223115545   Delta_E -7.380E-08   Delta_C  1.378E-04  
Iter  7  Root  1 = -76.223115549   Delta_E -4.142E-09   Delta_C  2.565E-05 c

ROOT 1 ECI = -76.2231155491064


The 20 most important determinants

    1   -0.974855  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033924  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027203  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026882  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023105  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.023009  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.023009  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022064  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022064  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021692  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021692  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021209  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020955  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020082  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019387  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018870  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018870  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014198
 Write     0.004332
 Sigma1    0.001788
 Sigma2    0.387982
 Sigma3    0.187353
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:20 2003

user time   =       3.47 seconds =       0.06 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1242701982
  1.0     1.00782503   0.0000000000   1.4299773906   0.9861291129
  1.0     1.00782503   0.0000000000  -1.4299773906   0.9861291129

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95806251)
    (2 1 3) (0.95806251)
Bends
    (3 2 1 3) (104.34022853)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 2 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:20 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:20 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:20 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2006739073877

  using old vector from file30 as initial guess
  energy from old vector:   -76.02310241

  level shift                      = 0.100000
  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 2.273054e-02


  Reading Occupations from file30

  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       -76.0231822948    8.522386e+01    0.000000e+00    0.000000e+00
    2       -76.0231834548    1.159954e-06    1.629460e-05    3.960665e-04
    3       -76.0231835617    1.069321e-07    5.294153e-06    1.989879e-04
    4       -76.0231835822    2.056044e-08    2.223366e-06    5.952633e-05
    5       -76.0231835845    2.260336e-09    1.023846e-06    2.052081e-05
    6       -76.0231835846    9.568168e-11    2.436016e-07    3.768063e-06
    7       -76.0231835846    5.272227e-12    6.077852e-08    7.102818e-07
    8       -76.0231835846    8.526513e-14    6.118840e-09    8.775985e-08
    9       -76.0231835846    1.421085e-14    9.606683e-10    1.997067e-08
   10       -76.0231835846   -1.421085e-14    2.558605e-10    3.184841e-09
   11       -76.0231835846    1.421085e-14    3.203936e-11    4.668610e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560618     2A1     -1.340769     1B2     -0.703406  
   3A1     -0.569217     1B1     -0.497265  


  Unoccupied orbitals
   4A1      0.212209     2B2      0.304887     3B2      1.003888  
   5A1      1.087461     6A1      1.132930     2B1      1.168827  
   4B2      1.294815     7A1      1.415185     1A2      1.804176  
   8A1      1.816252     3B1      1.924825     9A1      2.571837  
   5B2      2.578440     6B2      2.808931     2A2      2.979722  
   4B1      2.992509    10A1      3.378515    11A1      3.711624  
   7B2      3.928401    12A1      4.108593  


        SCF total energy   =     -76.023183584607
        kinetic energy     =      75.812900837161
        nuc. attr. energy  =    -198.918064212708
        elec. rep. energy  =      47.081979790939
        potential energy   =    -151.836084421769
        virial theorem     =       1.997233965515
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:21 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:21 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2006739074
	Total SCF Energy            =       -76.0231835846

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:22 2003

user time   =       1.10 seconds =       0.02 minutes
system time =       0.59 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:22 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231835846
Nuclear repulsion energy:      9.2006739074
One-electron energy:        -123.1051633755
Two-electron energy:          37.8813058836
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2238574920
Total SCF energy:            -76.0231835846

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12818351

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128183513   Delta_E -8.533E+01   Delta_C  7.465E-01  
Iter  1  Root  1 = -76.221816045   Delta_E -9.363E-02   Delta_C  7.176E-02  
Iter  2  Root  1 = -76.222966954   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223103665   Delta_E -1.367E-04   Delta_C  6.216E-03  
Iter  4  Root  1 = -76.223114474   Delta_E -1.081E-05   Delta_C  1.637E-03  
Iter  5  Root  1 = -76.223115478   Delta_E -1.003E-06   Delta_C  4.929E-04  
Iter  6  Root  1 = -76.223115551   Delta_E -7.325E-08   Delta_C  1.373E-04  
Iter  7  Root  1 = -76.223115555   Delta_E -4.106E-09   Delta_C  2.555E-05 c

ROOT 1 ECI = -76.2231155550563


The 20 most important determinants

    1   -0.974894  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033782  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026866  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.026788  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    6    0.023127  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023083  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023083  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022761  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022761  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022037  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022037  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021690  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021690  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021626  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020964  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019819  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019409  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019186  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019186  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014157
 Write     0.004391
 Sigma1    0.001783
 Sigma2    0.387553
 Sigma3    0.187085
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:26 2003

user time   =       3.48 seconds =       0.06 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1240997432
  1.0     1.00782503   0.0000000000   1.4277867367   0.9847764907
  1.0     1.00782503   0.0000000000  -1.4277867367   0.9847764907

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95665258)
    (2 1 3) (0.95665258)
Bends
    (3 2 1 3) (104.33131697)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 3 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:26 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:26 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:26 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1934957634761

  using old vector from file30 as initial guess
  energy from old vector:   -76.02318358

  level shift                      = 0.100000
  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 2.275646e-02


  Reading Occupations from file30

  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       -76.0231368250    8.521663e+01    0.000000e+00    0.000000e+00
    2       -76.0231372175    3.924387e-07    1.010662e-05    2.452147e-04
    3       -76.0231372570    3.956310e-08    3.248739e-06    1.159276e-04
    4       -76.0231372650    7.947563e-09    1.416719e-06    3.668429e-05
    5       -76.0231372659    9.596448e-10    6.951130e-07    1.292538e-05
    6       -76.0231372660    2.872014e-11    1.314487e-07    2.042310e-06
    7       -76.0231372660    2.032152e-12    3.803629e-08    3.956759e-07
    8       -76.0231372660    2.842171e-14    3.301021e-09    5.605799e-08
    9       -76.0231372660   -1.421085e-14    6.582761e-10    1.282638e-08
   10       -76.0231372660    2.842171e-14    1.540664e-10    1.899274e-09
   11       -76.0231372660    0.000000e+00    2.018835e-11    2.907507e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560783     2A1     -1.340422     1B2     -0.702900  
   3A1     -0.569189     1B1     -0.497232  


  Unoccupied orbitals
   4A1      0.212039     2B2      0.304684     3B2      1.003337  
   5A1      1.087030     6A1      1.132820     2B1      1.168825  
   4B2      1.294789     7A1      1.415261     1A2      1.804193  
   8A1      1.815819     3B1      1.924593     9A1      2.570846  
   5B2      2.577902     6B2      2.807214     2A2      2.978490  
   4B1      2.991939    10A1      3.376953    11A1      3.709842  
   7B2      3.927388    12A1      4.107781  


        SCF total energy   =     -76.023137265977
        kinetic energy     =      75.810017885400
        nuc. attr. energy  =    -198.902229947347
        elec. rep. energy  =      47.069074795971
        potential energy   =    -151.833155151376
        virial theorem     =       1.997196651069
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:26 2003

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 algol.local.net
Sat Aug 30 17:42:26 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1934957635
	Total SCF Energy            =       -76.0231372660

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:28 2003

user time   =       1.00 seconds =       0.02 minutes
system time =       0.69 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:28 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231372660
Nuclear repulsion energy:      9.1934957635
One-electron energy:        -123.0922120619
Two-electron energy:          37.8755790325
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2166330295
Total SCF energy:            -76.0231372660

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12823019

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128230190   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221816892   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967701   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104568   Delta_E -1.369E-04   Delta_C  6.220E-03  
Iter  4  Root  1 = -76.223115398   Delta_E -1.083E-05   Delta_C  1.640E-03  
Iter  5  Root  1 = -76.223116405   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116478   Delta_E -7.352E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116482   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231164821475


The 20 most important determinants

    1   -0.974872  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033872  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026900  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023121  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023083  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023083  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022829  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022829  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022053  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022053  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021699  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021699  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021511  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019888  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019396  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019091  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019091  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014151
 Write     0.004370
 Sigma1    0.001764
 Sigma2    0.388018
 Sigma3    0.187438
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:31 2003

user time   =       3.52 seconds =       0.06 minutes
system time =       0.04 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242718121
  1.0     1.00782503   0.0000000000   1.4284107596   0.9861419198
  1.0     1.00782503   0.0000000000  -1.4284107596   0.9861419198

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95741253)
    (2 1 3) (0.95741253)
Bends
    (3 2 1 3) (104.27865049)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 4 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:31 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:31 2003

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 algol.local.net
Sat Aug 30 17:42:31 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1942810320445

  using old vector from file30 as initial guess
  energy from old vector:   -76.02313727

  level shift                      = 0.100000
  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 2.275506e-02


  Reading Occupations from file30

  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       -76.0231504255    8.521743e+01    0.000000e+00    0.000000e+00
    2       -76.0231505746    1.491143e-07    7.100034e-06    1.612731e-04
    3       -76.0231505845    9.920839e-09    1.855039e-06    4.937226e-05
    4       -76.0231505856    1.102592e-09    4.863161e-07    1.529390e-05
    5       -76.0231505858    2.088427e-10    3.243951e-07    5.784346e-06
    6       -76.0231505858    6.124878e-12    6.498715e-08    8.557306e-07
    7       -76.0231505858    1.705303e-13    9.456405e-09    1.300312e-07
    8       -76.0231505858    0.000000e+00    1.440503e-09    3.022743e-08
    9       -76.0231505858    1.421085e-14    2.677879e-10    5.012761e-09
   10       -76.0231505858   -1.421085e-14    5.922796e-11    7.528842e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560699     2A1     -1.340379     1B2     -0.703171  
   3A1     -0.568974     1B1     -0.497193  


  Unoccupied orbitals
   4A1      0.212080     2B2      0.304721     3B2      1.003828  
   5A1      1.086789     6A1      1.132806     2B1      1.168856  
   4B2      1.294802     7A1      1.414846     1A2      1.803956  
   8A1      1.816716     3B1      1.924996     9A1      2.570892  
   5B2      2.577239     6B2      2.807636     2A2      2.979325  
   4B1      2.991278    10A1      3.377358    11A1      3.710205  
   7B2      3.927137    12A1      4.108412  


        SCF total energy   =     -76.023150585834
        kinetic energy     =      75.810249263164
        nuc. attr. energy  =    -198.904281040917
        elec. rep. energy  =      47.070881191919
        potential energy   =    -151.833399848998
        virial theorem     =       1.997199519870
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:31 2003

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 algol.local.net
Sat Aug 30 17:42:31 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1942810320
	Total SCF Energy            =       -76.0231505858

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:33 2003

user time   =       0.99 seconds =       0.02 minutes
system time =       0.71 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:33 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231505858
Nuclear repulsion energy:      9.1942810320
One-electron energy:        -123.0940317778
Two-electron energy:          37.8766001599
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2174316179
Total SCF energy:            -76.0231505858

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822472

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128224725   Delta_E -8.532E+01   Delta_C  7.463E-01  
Iter  1  Root  1 = -76.221817050   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967759   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104575   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115400   Delta_E -1.082E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116406   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116479   Delta_E -7.353E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116483   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231164834972


The 20 most important determinants

    1   -0.974877  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033833  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027096  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023112  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022945  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022945  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022048  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022048  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021683  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021683  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021319  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020017  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019401  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018962  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018962  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014243
 Write     0.004354
 Sigma1    0.001787
 Sigma2    0.387912
 Sigma3    0.187541
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:36 2003

user time   =       3.49 seconds =       0.06 minutes
system time =       0.06 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240981169
  1.0     1.00782503   0.0000000000   1.4293528877   0.9847635858
  1.0     1.00782503   0.0000000000  -1.4293528877   0.9847635858

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95730255)
    (2 1 3) (0.95730255)
Bends
    (3 2 1 3) (104.39289501)
Saving energy.

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


******* OPTKING: --grad_energy 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240981169
  1.0     1.00782503   0.0000000000   1.4293528877   0.9847635858
  1.0     1.00782503   0.0000000000  -1.4293528877   0.9847635858

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95730255)
    (2 1 3) (0.95730255)
Bends
    (3 2 1 3) (104.39289501)

 ** Calculating file11.dat from energies. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )
Displacement energies, Check for precision!
 -76.2231155491
 -76.2231155551
 -76.2231164821
 -76.2231164835

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


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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241849753
  1.0     1.00782503   0.0000000000   1.4288820329   0.9854528389
  1.0     1.00782503   0.0000000000  -1.4288820329   0.9854528389
                      -0.0000000000  -0.0000000000  -0.0000017709
                      -0.0000000000   0.0000007424   0.0000008855
                      -0.0000000000  -0.0000007424   0.0000008855

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95735754)
    (2 1 3) (0.95735754)
Bends
    (3 2 1 3) (104.33577275)
 
 ** Taking normal optimization step. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )

Current DETCI energy before step       -76.2231165681

Taking geometry step number 5

BuB^t Determinant: 2.419117e+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  -1.4914235996   0.0000129701   0.0000013667  -1.4914222329
 2   1.7101970659   0.0000029422   0.0000035050   1.7102005709
   MAX force:    0.0000129701   RMS force:    0.0000094042

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000000837336  0.000000000003
    3  0.000000000001  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1241845545
  1.0   0.0000000000   1.4288821870   0.9854494990
  1.0   0.0000000000  -1.4288821870   0.9854494990

Geometry written to chkpt

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:36 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:37 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:37 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1938989225794

  using old vector from file30 as initial guess
  energy from old vector:   -76.02315059

  level shift                      = 0.100000
  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 2.275572e-02


  Reading Occupations from file30

  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       -76.0231440550    8.521704e+01    0.000000e+00    0.000000e+00
    2       -76.0231440920    3.692817e-08    3.532771e-06    8.033622e-05
    3       -76.0231440944    2.448743e-09    9.212072e-07    2.453130e-05
    4       -76.0231440947    2.696794e-10    2.405731e-07    7.578448e-06
    5       -76.0231440947    5.131540e-11    1.606037e-07    2.870067e-06
    6       -76.0231440947    1.534772e-12    3.221617e-08    4.256193e-07
    7       -76.0231440947    2.842171e-14    4.769115e-09    6.487474e-08
    8       -76.0231440947   -1.421085e-14    7.199296e-10    1.517941e-08
    9       -76.0231440947    1.421085e-14    1.361034e-10    2.525917e-09
   10       -76.0231440947    0.000000e+00    2.954021e-11    3.755222e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560741     2A1     -1.340401     1B2     -0.703037  
   3A1     -0.569081     1B1     -0.497213  


  Unoccupied orbitals
   4A1      0.212060     2B2      0.304703     3B2      1.003584  
   5A1      1.086910     6A1      1.132813     2B1      1.168841  
   4B2      1.294796     7A1      1.415053     1A2      1.804074  
   8A1      1.816269     3B1      1.924795     9A1      2.570871  
   5B2      2.577572     6B2      2.807426     2A2      2.978910  
   4B1      2.991609    10A1      3.377160    11A1      3.710025  
   7B2      3.927264    12A1      4.108097  


        SCF total energy   =     -76.023144094727
        kinetic energy     =      75.810137749653
        nuc. attr. energy  =    -198.903279167072
        elec. rep. energy  =      47.069997322692
        potential energy   =    -151.833281844380
        virial theorem     =       1.997198138177
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:37 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:37 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1938989226
	Total SCF Energy            =       -76.0231440947

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:38 2003

user time   =       1.06 seconds =       0.02 minutes
system time =       0.62 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:38 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231440947
Nuclear repulsion energy:      9.1938989226
One-electron energy:        -123.0931414174
Two-electron energy:          37.8760984001
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2170430173
Total SCF energy:            -76.0231440947

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822747

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128227472   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221817056   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967816   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104657   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115484   Delta_E -1.083E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116490   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116564   Delta_E -7.353E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116568   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231165681231


The 20 most important determinants

    1   -0.974874  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033853  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026998  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023116  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023080  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023080  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022887  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022887  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022051  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022051  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021691  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021691  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021415  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019953  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019398  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019027  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019027  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014434
 Write     0.004462
 Sigma1    0.001762
 Sigma2    0.390273
 Sigma3    0.187267
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:42 2003

user time   =       3.49 seconds =       0.06 minutes
system time =       0.07 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --disp_irrep --irrep 1 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241845545
  1.0     1.00782503   0.0000000000   1.4288821870   0.9854494990
  1.0     1.00782503   0.0000000000  -1.4288821870   0.9854494990

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95735639)
    (2 1 3) (0.95735639)
Bends
    (3 2 1 3) (104.33596688)

  Symmetry Adapted Internal Coordinates = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
    ("B2 " (1 2)
     ( 0.71 -0.71))
  )
Found 2 internals of irrep 1 
Generating a total of 4 displacements using 3-point formula for modes of irrep 1.

Displacement Matrix
 -0.00100  0.00000  0.00000
  0.00100  0.00000  0.00000
  0.00000 -0.00100  0.00000
  0.00000  0.00100  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321476835  0.000000033043
    3  0.000000012036  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242697771
  1.0   0.0000000000   1.4299775459   0.9861257714
  1.0   0.0000000000  -1.4299775459   0.9861257714

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000321476835  0.000000033092
    3  0.000000012036  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000  -0.0000000000  -0.1240993225
  1.0   0.0000000000   1.4277868895   0.9847731524
  1.0   0.0000000000  -1.4277868895   0.9847731524

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208803002  0.000000102602
    3  0.000000056490  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1242713912
  1.0   0.0000000000   1.4284109157   0.9861385798
  1.0   0.0000000000  -1.4284109157   0.9861385798

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000208803002  0.000000102583
    3  0.000000056489  0.000000000000
Convergence to displaced geometry took 3 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1240976960
  1.0   0.0000000000   1.4293530398   0.9847602460
  1.0   0.0000000000  -1.4293530398   0.9847602460
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 1 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:42 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:42 2003

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 algol.local.net
Sat Aug 30 17:42:42 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1871232657482

  using old vector from file30 as initial guess
  energy from old vector:   -76.02314409

  level shift                      = 0.100000
  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 2.278094e-02


  Reading Occupations from file30

  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       -76.0231021675    8.521023e+01    0.000000e+00    0.000000e+00
    2       -76.0231024574    2.898378e-07    8.143848e-06    1.977277e-04
    3       -76.0231024841    2.672188e-08    2.645373e-06    9.945926e-05
    4       -76.0231024892    5.145367e-09    1.112495e-06    2.976024e-05
    5       -76.0231024898    5.662741e-10    5.118879e-07    1.028640e-05
    6       -76.0231024898    2.400213e-11    1.218247e-07    1.886170e-06
    7       -76.0231024898    1.350031e-12    3.048043e-08    3.545504e-07
    8       -76.0231024898    1.421085e-14    3.091408e-09    4.349893e-08
    9       -76.0231024898    0.000000e+00    4.858041e-10    1.002072e-08
   10       -76.0231024898   -1.421085e-14    1.293205e-10    1.605414e-09
   11       -76.0231024898    1.421085e-14    1.593917e-11    2.325222e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560863     2A1     -1.340033     1B2     -0.702666  
   3A1     -0.568945     1B1     -0.497161  


  Unoccupied orbitals
   4A1      0.211911     2B2      0.304518     3B2      1.003279  
   5A1      1.086356     6A1      1.132701     2B1      1.168854  
   4B2      1.294778     7A1      1.414921     1A2      1.803975  
   8A1      1.816285     3B1      1.924766     9A1      2.569902  
   5B2      2.576705     6B2      2.805919     2A2      2.978095  
   4B1      2.990709    10A1      3.375801    11A1      3.708428  
   7B2      3.926132    12A1      4.107605  


        SCF total energy   =     -76.023102489832
        kinetic energy     =      75.807377223600
        nuc. attr. energy  =    -198.888490557647
        elec. rep. energy  =      47.058010844215
        potential energy   =    -151.830479713432
        virial theorem     =       1.997162372237
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:42 2003

user time   =       0.00 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:42 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1871232657
	Total SCF Energy            =       -76.0231024898

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:44 2003

user time   =       1.03 seconds =       0.02 minutes
system time =       0.64 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:44 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231024898
Nuclear repulsion energy:      9.1871232657
One-electron energy:        -123.0811133340
Two-electron energy:          37.8708875785
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2102257556
Total SCF energy:            -76.0231024898

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12826950

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128269500   Delta_E -8.532E+01   Delta_C  7.460E-01  
Iter  1  Root  1 = -76.221816039   Delta_E -9.355E-02   Delta_C  7.172E-02  
Iter  2  Root  1 = -76.222966648   Delta_E -1.151E-03   Delta_C  2.123E-02  
Iter  3  Root  1 = -76.223103619   Delta_E -1.370E-04   Delta_C  6.223E-03  
Iter  4  Root  1 = -76.223114465   Delta_E -1.085E-05   Delta_C  1.641E-03  
Iter  5  Root  1 = -76.223115474   Delta_E -1.009E-06   Delta_C  4.947E-04  
Iter  6  Root  1 = -76.223115548   Delta_E -7.380E-08   Delta_C  1.378E-04  
Iter  7  Root  1 = -76.223115552   Delta_E -4.142E-09   Delta_C  2.565E-05 c

ROOT 1 ECI = -76.2231155520786


The 20 most important determinants

    1   -0.974855  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033924  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027203  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026882  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023105  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.023009  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.023009  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022064  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022064  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021692  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021692  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021209  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020955  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020082  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019387  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018870  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018870  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014477
 Write     0.004454
 Sigma1    0.001769
 Sigma2    0.389709
 Sigma3    0.187384
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:47 2003

user time   =       3.52 seconds =       0.06 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242697771
  1.0     1.00782503   0.0000000000   1.4299775459   0.9861257714
  1.0     1.00782503   0.0000000000  -1.4299775459   0.9861257714

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95806135)
    (2 1 3) (0.95806135)
Bends
    (3 2 1 3) (104.34042266)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 2 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:47 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:47 2003

user time   =       0.03 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:47 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.2006845666674

  using old vector from file30 as initial guess
  energy from old vector:   -76.02310249

  level shift                      = 0.100000
  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 2.273050e-02


  Reading Occupations from file30

  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       -76.0231823706    8.522387e+01    0.000000e+00    0.000000e+00
    2       -76.0231835305    1.159957e-06    1.629462e-05    3.960674e-04
    3       -76.0231836375    1.069322e-07    5.294157e-06    1.989879e-04
    4       -76.0231836580    2.056041e-08    2.223366e-06    5.952641e-05
    5       -76.0231836603    2.260364e-09    1.023846e-06    2.052075e-05
    6       -76.0231836604    9.566747e-11    2.436021e-07    3.768062e-06
    7       -76.0231836604    5.272227e-12    6.077846e-08    7.102789e-07
    8       -76.0231836604    9.947598e-14    6.118815e-09    8.775982e-08
    9       -76.0231836604   -1.421085e-14    9.606571e-10    1.997057e-08
   10       -76.0231836604    1.421085e-14    2.558579e-10    3.184817e-09
   11       -76.0231836604   -1.421085e-14    3.203965e-11    4.668657e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560618     2A1     -1.340769     1B2     -0.703407  
   3A1     -0.569217     1B1     -0.497265  


  Unoccupied orbitals
   4A1      0.212209     2B2      0.304888     3B2      1.003890  
   5A1      1.087462     6A1      1.132930     2B1      1.168827  
   4B2      1.294815     7A1      1.415185     1A2      1.804175  
   8A1      1.816253     3B1      1.924825     9A1      2.571839  
   5B2      2.578440     6B2      2.808934     2A2      2.979725  
   4B1      2.992509    10A1      3.378518    11A1      3.711627  
   7B2      3.928403    12A1      4.108594  


        SCF total energy   =     -76.023183660403
        kinetic energy     =      75.812905031010
        nuc. attr. energy  =    -198.918088064630
        elec. rep. energy  =      47.081999373217
        potential energy   =    -151.836088691413
        virial theorem     =       1.997234019686
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:47 2003

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 algol.local.net
Sat Aug 30 17:42:47 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.2006845667
	Total SCF Energy            =       -76.0231836604

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:49 2003

user time   =       1.03 seconds =       0.02 minutes
system time =       0.66 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:49 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231836604
Nuclear repulsion energy:      9.2006845667
One-electron energy:        -123.1051830336
Two-electron energy:          37.8813148065
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2238682271
Total SCF energy:            -76.0231836604

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12818344

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128183442   Delta_E -8.533E+01   Delta_C  7.465E-01  
Iter  1  Root  1 = -76.221816042   Delta_E -9.363E-02   Delta_C  7.176E-02  
Iter  2  Root  1 = -76.222966952   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223103662   Delta_E -1.367E-04   Delta_C  6.216E-03  
Iter  4  Root  1 = -76.223114471   Delta_E -1.081E-05   Delta_C  1.637E-03  
Iter  5  Root  1 = -76.223115475   Delta_E -1.003E-06   Delta_C  4.929E-04  
Iter  6  Root  1 = -76.223115548   Delta_E -7.325E-08   Delta_C  1.373E-04  
Iter  7  Root  1 = -76.223115552   Delta_E -4.106E-09   Delta_C  2.555E-05 c

ROOT 1 ECI = -76.2231155520791


The 20 most important determinants

    1   -0.974894  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033781  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026866  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    5    0.026788  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    6    0.023127  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023083  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023083  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022761  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022761  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022037  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022037  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021689  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021689  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021626  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020964  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019819  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019409  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019186  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019186  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014452
 Write     0.004383
 Sigma1    0.001790
 Sigma2    0.387993
 Sigma3    0.187587
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:52 2003

user time   =       3.50 seconds =       0.06 minutes
system time =       0.05 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000  -0.0000000000  -0.1240993225
  1.0     1.00782503   0.0000000000   1.4277868895   0.9847731524
  1.0     1.00782503   0.0000000000  -1.4277868895   0.9847731524

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95665142)
    (2 1 3) (0.95665142)
Bends
    (3 2 1 3) (104.33151110)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 3 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:53 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:53 2003

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 algol.local.net
Sat Aug 30 17:42:53 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1935064050247

  using old vector from file30 as initial guess
  energy from old vector:   -76.02318366

  level shift                      = 0.100000
  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 2.275642e-02


  Reading Occupations from file30

  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       -76.0231369046    8.521664e+01    0.000000e+00    0.000000e+00
    2       -76.0231372970    3.924396e-07    1.010664e-05    2.452153e-04
    3       -76.0231373366    3.956312e-08    3.248742e-06    1.159275e-04
    4       -76.0231373445    7.947534e-09    1.416719e-06    3.668435e-05
    5       -76.0231373455    9.596590e-10    6.951130e-07    1.292534e-05
    6       -76.0231373455    2.872014e-11    1.314489e-07    2.042309e-06
    7       -76.0231373455    2.017941e-12    3.803621e-08    3.956749e-07
    8       -76.0231373455    5.684342e-14    3.301007e-09    5.605788e-08
    9       -76.0231373455    0.000000e+00    6.582686e-10    1.282628e-08
   10       -76.0231373455    0.000000e+00    1.540654e-10    1.899262e-09
   11       -76.0231373455    0.000000e+00    2.018789e-11    2.907473e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560783     2A1     -1.340423     1B2     -0.702901  
   3A1     -0.569189     1B1     -0.497232  


  Unoccupied orbitals
   4A1      0.212040     2B2      0.304685     3B2      1.003339  
   5A1      1.087031     6A1      1.132820     2B1      1.168825  
   4B2      1.294790     7A1      1.415260     1A2      1.804193  
   8A1      1.815820     3B1      1.924593     9A1      2.570847  
   5B2      2.577903     6B2      2.807217     2A2      2.978492  
   4B1      2.991939    10A1      3.376956    11A1      3.709845  
   7B2      3.927389    12A1      4.107783  


        SCF total energy   =     -76.023137345509
        kinetic energy     =      75.810022067591
        nuc. attr. energy  =    -198.902253764665
        elec. rep. energy  =      47.069094351565
        potential energy   =    -151.833159413100
        virial theorem     =       1.997196705038
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:53 2003

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:53 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1935064050
	Total SCF Energy            =       -76.0231373455

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:54 2003

user time   =       0.96 seconds =       0.02 minutes
system time =       0.73 seconds =       0.01 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:54 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231373455
Nuclear repulsion energy:      9.1935064050
One-electron energy:        -123.0922316971
Two-electron energy:          37.8755879465
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2166437505
Total SCF energy:            -76.0231373455

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12823012

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128230122   Delta_E -8.532E+01   Delta_C  7.462E-01  
Iter  1  Root  1 = -76.221816893   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967702   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104569   Delta_E -1.369E-04   Delta_C  6.220E-03  
Iter  4  Root  1 = -76.223115399   Delta_E -1.083E-05   Delta_C  1.640E-03  
Iter  5  Root  1 = -76.223116405   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116479   Delta_E -7.352E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116483   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231164828285


The 20 most important determinants

    1   -0.974872  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047901  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033872  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.026900  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023121  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023083  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023083  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022829  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022829  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022053  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022053  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021699  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021699  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021511  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.019888  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019396  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.019091  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.019091  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014209
 Write     0.004390
 Sigma1    0.001787
 Sigma2    0.388369
 Sigma3    0.187517
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:58 2003

user time   =       3.55 seconds =       0.06 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          4 seconds =       0.07 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1242713912
  1.0     1.00782503   0.0000000000   1.4284109157   0.9861385798
  1.0     1.00782503   0.0000000000  -1.4284109157   0.9861385798

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95741138)
    (2 1 3) (0.95741138)
Bends
    (3 2 1 3) (104.27884462)
Saving energy.

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


******* OPTKING: --disp_load 

 ** Geometry for displacement 4 sent to chkpt. **

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

******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:58 2003

                  --------------------------------------------
                    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** CISD 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 algol.local.net
Sat Aug 30 17:42:58 2003

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 algol.local.net
Sat Aug 30 17:42:58 2003


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

             ------------------------------------------
  label       = 6-31G** CISD H2O
  wfn          = DETCI
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 40
  guess        = AUTO

  nuclear repulsion energy        9.1942916770680

  using old vector from file30 as initial guess
  energy from old vector:   -76.02313735

  level shift                      = 0.100000
  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 2.275502e-02


  Reading Occupations from file30

  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       -76.0231505036    8.521744e+01    0.000000e+00    0.000000e+00
    2       -76.0231506527    1.491143e-07    7.100039e-06    1.612732e-04
    3       -76.0231506626    9.920825e-09    1.855041e-06    4.937231e-05
    4       -76.0231506637    1.102606e-09    4.863146e-07    1.529381e-05
    5       -76.0231506639    2.088143e-10    3.243949e-07    5.784334e-06
    6       -76.0231506639    6.153300e-12    6.498694e-08    8.557277e-07
    7       -76.0231506639    1.563194e-13    9.456367e-09    1.300301e-07
    8       -76.0231506639    0.000000e+00    1.440496e-09    3.022726e-08
    9       -76.0231506639    0.000000e+00    2.677853e-10    5.012677e-09
   10       -76.0231506639    1.421085e-14    5.922719e-11    7.528776e-10

 Correcting phases of orbitals.

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.560698     2A1     -1.340379     1B2     -0.703172  
   3A1     -0.568974     1B1     -0.497193  


  Unoccupied orbitals
   4A1      0.212081     2B2      0.304722     3B2      1.003829  
   5A1      1.086789     6A1      1.132806     2B1      1.168856  
   4B2      1.294802     7A1      1.414846     1A2      1.803956  
   8A1      1.816717     3B1      1.924997     9A1      2.570894  
   5B2      2.577239     6B2      2.807639     2A2      2.979327  
   4B1      2.991278    10A1      3.377361    11A1      3.710208  
   7B2      3.927138    12A1      4.108413  


        SCF total energy   =     -76.023150663930
        kinetic energy     =      75.810253446779
        nuc. attr. energy  =    -198.904304863553
        elec. rep. energy  =      47.070900752844
        potential energy   =    -151.833404110710
        virial theorem     =       1.997199573876
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:42:58 2003

user time   =       0.00 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:42:58 2003


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

	Input Parameters:
	-----------------
	Wavefunction           =  DETCI
	Reference orbitals     =  RHF
	Backtrans              =  No
	Print MOs              =  No
	Freeze Core            = Yes
	Delete Restricted Docc =  No
	Do All TEI             = No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  199
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  33
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  72
	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   =  Yes
	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    =         9.1942916771
	Total SCF Energy            =       -76.0231506639

	Reading one-electron integrals...done.

	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 file72.

	Transforming one-electron integrals...
	Frozen-core operator written to file 35.
******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:43:00 2003

user time   =       1.09 seconds =       0.02 minutes
system time =       0.58 seconds =       0.01 minutes
total time  =          2 seconds =       0.03 minutes
******************************************************************************
tstart called on algol.local.net
Sat Aug 30 17:43:00 2003


*******************************************************
                       D E T C I  

                   C. David Sherrill
                  Matt L. Leininger
                     18 June 1999
*******************************************************




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =        4      MIXED        =      yes
   E CONV        =        6      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =        0      Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =  H0BLOCK      OPENTYPE     =     NONE
   GENCI ALG     =       no      REF SYM      =     auto
   COLLAPSE SIZE =        1      HD AVE       = EVANGELISTI
   LSE           =       no      LSE ITER     =        0
   HD OTF        =      yes      NO DFILE     =       no
   MPN           =       no      MPN SCHMIDT  =       no
   WIGNER        =       no      ZERO BLOCKS  =       no
   PERT Z        =   1.0000      ROOT         =        0
   PTHREADS      =       no      NTHREADS     =        1
   EXPORT VECTOR =       no      NUM EXPORT   =        0
   FILTER_GUESS  =       no      SF_RESTRICT  =       no

   FILES         =      50  51  52  53

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =       25      NUM ALP EXPL =        5
   FROZEN CORE  =        0      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        5
   IOPEN        =       no
   RAS1 LVL     =        4      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        4      RAS4 LVL     =       25
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        4      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        5      RAS34 MAX    =        2
   RAS3 MAX     =        2

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  0  0  0  0 
   FROZEN UOCC  =  0  0  0  0 
   RAS 1        =  3  0  1  1 
   RAS 2        =  0  0  0  0 
   RAS 3        =  9  2  3  6 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 2001 alpha strings
There are 2001 beta strings
CI space contains    9 blocks

CI space requires 3831 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0231506639
Nuclear repulsion energy:      9.1942916771
One-electron energy:        -123.0940514168
Two-electron energy:          37.8766090758
Frozen core energy:            0.0000000000
Total electronic energy:     -85.2174423410
Total SCF energy:            -76.0231506639

 CI vector/subblock length = 3831

*** H0 Block Eigenvalue = -76.12822466

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001

Using 1 initial trial vectors
Iter  0  Root  1 = -76.128224656   Delta_E -8.532E+01   Delta_C  7.463E-01  
Iter  1  Root  1 = -76.221817049   Delta_E -9.359E-02   Delta_C  7.174E-02  
Iter  2  Root  1 = -76.222967759   Delta_E -1.151E-03   Delta_C  2.122E-02  
Iter  3  Root  1 = -76.223104574   Delta_E -1.368E-04   Delta_C  6.219E-03  
Iter  4  Root  1 = -76.223115399   Delta_E -1.082E-05   Delta_C  1.639E-03  
Iter  5  Root  1 = -76.223116405   Delta_E -1.006E-06   Delta_C  4.938E-04  
Iter  6  Root  1 = -76.223116479   Delta_E -7.353E-08   Delta_C  1.375E-04  
Iter  7  Root  1 = -76.223116483   Delta_E -4.124E-09   Delta_C  2.560E-05 c

ROOT 1 ECI = -76.2231164828278


The 20 most important determinants

    1   -0.974877  (  475,  475)  1A1 X  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047902  (  503,  503)  1A1 X  2A1 X  3A1 X  1B2 X  2B1 X  
    3    0.033833  (  506,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 X  
    4    0.027096  (  482,  482)  1A1 X  2A1 X  1B1 X  1B2 X  6A1 X  
    5    0.026874  (  507,  507)  1A1 X  2A1 X  3A1 X  1B1 X  3B2 X  
    6    0.023112  (  508,  508)  1A1 X  2A1 X  3A1 X  1B1 X  4B2 X  
    7   -0.023077  (  503,  508)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  4B2 B  
    8   -0.023077  (  508,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  4B2 A  
    9   -0.022945  (  482,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  6A1 A  2B1 B  
   10   -0.022945  (  503,  482)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  6A1 B  2B1 A  
   11    0.022048  (  503,  506)  1A1 X  2A1 X  3A1 X  1B1 B  1B2 A  2B1 A  2B2 B  
   12    0.022048  (  506,  503)  1A1 X  2A1 X  3A1 X  1B1 A  1B2 B  2B1 B  2B2 A  
   13   -0.021683  (  506,  508)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 A  4B2 B  
   14   -0.021683  (  508,  506)  1A1 X  2A1 X  3A1 X  1B1 X  2B2 B  4B2 A  
   15    0.021319  (  479,  479)  1A1 X  2A1 X  1B1 X  1B2 X  5A1 X  
   16    0.020960  ( 1024, 1024)  1A1 X  2A1 X  1B1 X  1B2 X  3B2 X  
   17    0.020017  ( 1011, 1011)  1A1 X  2A1 X  3A1 X  1B1 X  5A1 X  
*  18    0.019401  (  488,  488)  1A1 X  2A1 X  1B1 X  1B2 X  8A1 X  
   19   -0.018962  (  479,  503)  1A1 X  2A1 X  3A1 B  1B1 A  1B2 X  5A1 A  2B1 B  
   20   -0.018962  (  503,  479)  1A1 X  2A1 X  3A1 A  1B1 B  1B2 X  5A1 B  2B1 A  




        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.014282
 Write     0.004412
 Sigma1    0.001778
 Sigma2    0.388116
 Sigma3    0.187244
 S1 Thread 0.000000
 S2 Thread 0.000000
 S3 Thread 0.000000

		 "A good bug is a dead bug" 

			 - Starship Troopers

		 "I didn't write FORTRAN.  That's the problem."

			 - Edward Valeev

******************************************************************************
tstop called on algol.local.net
Sat Aug 30 17:43:03 2003

user time   =       3.53 seconds =       0.06 minutes
system time =       0.03 seconds =       0.00 minutes
total time  =          3 seconds =       0.05 minutes

******* OPTKING: --energy_save 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240976960
  1.0     1.00782503   0.0000000000   1.4293530398   0.9847602460
  1.0     1.00782503   0.0000000000  -1.4293530398   0.9847602460

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95730140)
    (2 1 3) (0.95730140)
Bends
    (3 2 1 3) (104.39308913)
Saving energy.

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


******* OPTKING: --grad_energy 

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1240976960
  1.0     1.00782503   0.0000000000   1.4293530398   0.9847602460
  1.0     1.00782503   0.0000000000  -1.4293530398   0.9847602460

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95730140)
    (2 1 3) (0.95730140)
Bends
    (3 2 1 3) (104.39308913)

 ** Calculating file11.dat from energies. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )
Displacement energies, Check for precision!
 -76.2231155521
 -76.2231155521
 -76.2231164828
 -76.2231164828

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


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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1241845545
  1.0     1.00782503   0.0000000000   1.4288821870   0.9854494990
  1.0     1.00782503   0.0000000000  -1.4288821870   0.9854494990
                      -0.0000000000  -0.0000000000   0.0000000003
                      -0.0000000000   0.0000000002  -0.0000000001
                      -0.0000000000  -0.0000000002  -0.0000000001

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.95735639)
    (2 1 3) (0.95735639)
Bends
    (3 2 1 3) (104.33596688)
 
 ** Taking normal optimization step. **

  SYMM = (
    ("A1 " (1 2 3)
     (-0.70 -0.70 -0.08))
    ("A1 " (1 2 3)
     (-0.05 -0.05  1.00))
  )

Current DETCI energy before step       -76.2231165681

Taking geometry step number 6

BuB^t Determinant: 2.419122e+00

Force Constants read from PSIF_OPTKING

Performing BFGS Hessian update with previous 5 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  -1.4914222329   0.0000000010   0.0000000002  -1.4914222327
 2   1.7102005709  -0.0000000016  -0.0000000023   1.7102005686
   MAX force:    0.0000000016   RMS force:    0.0000000014

MAX force is < 1.0e-05.  Optimization is complete.
Final DETCI energy is  -76.2231165681
The Optimized geometry in a.u.
  (  O   0.0000000000   0.0000000000  -0.1241845545 )
  (  H   0.0000000000   1.4288821870   0.9854494990 )
  (  H   0.0000000000  -1.4288821870   0.9854494990 )

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

