******************************************************************************
tstart called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:01 2001

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

  LABEL       =	6-31G** CASSCF 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     0.131510158619     0.000000000000
        HYDROGEN      1.479940996653    -1.043580883955     0.000000000000
        HYDROGEN     -1.479940996653    -1.043580883955     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) )
       )


    Wrote 10864 bytes to FILE30

  -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     0.131510158619
        HYDROGEN      0.000000000000     1.479940996653    -1.043580883955


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.131510158619
        HYDROGEN      0.000000000000     1.479940996653    -1.043580883955
        HYDROGEN      0.000000000000    -1.479940996653    -1.043580883955


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.069592183953
        HYDROGEN      0.000000000000     0.783151105291    -0.552239261280
        HYDROGEN      0.000000000000    -0.783151105291    -0.552239261280


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.131510158619
        HYDROGEN      0.000000000000     1.479940996653    -1.043580883955
        HYDROGEN      0.000000000000    -1.479940996653    -1.043580883955


  -Full geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000     0.131510158619
        HYDROGEN      0.000000000000     1.479940996653    -1.043580883955
        HYDROGEN      0.000000000000    -1.479940996653    -1.043580883955


    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


******************************************************************************
tstop called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:02 2001

user time   =       0.41 seconds
system time =       0.12 seconds
total time  =          1 seconds
******************************************************************************
tstart called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:04 2001

                  --------------------------------------------
                    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** CASSCF 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 cicero.chemistry.gatech.edu
Wed Nov 21 16:57:05 2001

user time   =       0.98 seconds
system time =       0.01 seconds
total time  =          1 seconds
******************************************************************************
tstart called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:05 2001


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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



And I think the multiplicity is 1


If this is wrong, the specify MULTP keyword

  label       = 6-31G** CASSCF H2O
  wfn          = DETCAS
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct SCF   = false
  dertype      = NONE
  convergence  = 12
  maxiter      = 100
  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 DOCC and SOCC to 
  determine occupations


  Symmetry block:   A1    A2    B1    B2   
  DOCC:              3     0     1     1   
  SOCC:              0     0     0     0   

  reading integrals in the IWL format from files 33,35,36,37
  wrote 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    4.839364e-10    3.849065e-07    1.190427e-05
   11       -76.0172965718    5.925926e-12    4.827812e-08    9.566678e-07
   12       -76.0172965718    1.179501e-12    2.072293e-08    4.967965e-07
   13       -76.0172965718    8.526513e-14    8.347551e-09    1.108182e-07
   14       -76.0172965718    1.421085e-14    9.128164e-10    1.405965e-08
   15       -76.0172965718    0.000000e+00    9.820056e-11    1.587011e-09
   16       -76.0172965718   -1.421085e-14    2.195792e-11    4.951098e-10
   17       -76.0172965718    0.000000e+00    9.820427e-13    3.173119e-11

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     =      75.657182103462
        nuc. attr. energy  =    -198.046615212948
        elec. rep. energy  =      46.372136537644
        potential energy   =    -151.674478675304
        virial theorem     =       1.995262729870
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:05 2001

user time   =       0.04 seconds
system time =       0.01 seconds
total time  =          0 seconds
******************************************************************************
tstart called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:05 2001


*******************************************************
                   D E T C A S M A N

                   C. David Sherrill
                    October 7 1998
*******************************************************




D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.029934018   Delta_E -2.362E+01   Delta_C  2.992E-14  
Iter  1  Root  1 = -76.029934018   Delta_E  0.000E+00   Delta_C  1.656E-14 c

ROOT 1 ECI = -76.0299340181591

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.058984722   Delta_E -2.365E+01   Delta_C  1.529E-01  
Iter  1  Root  1 = -76.069622694   Delta_E -1.064E-02   Delta_C  3.334E-02  
Iter  2  Root  1 = -76.070055846   Delta_E -4.332E-04   Delta_C  5.323E-03  
Iter  3  Root  1 = -76.070067070   Delta_E -1.122E-05   Delta_C  1.068E-03  
Iter  4  Root  1 = -76.070067570   Delta_E -4.999E-07   Delta_C  2.094E-04 c

ROOT 1 ECI = -76.0700675695493

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.072877386   Delta_E -2.366E+01   Delta_C  1.120E-02  
Iter  1  Root  1 = -76.072937737   Delta_E -6.035E-05   Delta_C  1.949E-03  
Iter  2  Root  1 = -76.072939768   Delta_E -2.031E-06   Delta_C  4.241E-04 c

ROOT 1 ECI = -76.0729397683000

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073540667   Delta_E -2.366E+01   Delta_C  5.323E-03  
Iter  1  Root  1 = -76.073555396   Delta_E -1.473E-05   Delta_C  1.334E-03  
Iter  2  Root  1 = -76.073556344   Delta_E -9.480E-07   Delta_C  2.854E-04 c

ROOT 1 ECI = -76.0735563437631

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073728364   Delta_E -2.366E+01   Delta_C  3.220E-03  
Iter  1  Root  1 = -76.073734308   Delta_E -5.945E-06   Delta_C  9.175E-04  
Iter  2  Root  1 = -76.073734758   Delta_E -4.493E-07   Delta_C  2.034E-04  
Iter  3  Root  1 = -76.073734778   Delta_E -2.060E-08   Delta_C  4.012E-05 c

ROOT 1 ECI = -76.0737347781745

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073813830   Delta_E -2.367E+01   Delta_C  3.932E-03  
Iter  1  Root  1 = -76.073823693   Delta_E -9.863E-06   Delta_C  1.198E-03  
Iter  2  Root  1 = -76.073824446   Delta_E -7.536E-07   Delta_C  2.734E-04  
Iter  3  Root  1 = -76.073824478   Delta_E -3.190E-08   Delta_C  4.974E-05 c

ROOT 1 ECI = -76.0738244783281

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073835119   Delta_E -2.368E+01   Delta_C  6.422E-04  
Iter  1  Root  1 = -76.073835425   Delta_E -3.064E-07   Delta_C  2.129E-04  
Iter  2  Root  1 = -76.073835447   Delta_E -2.167E-08   Delta_C  3.758E-05 c

ROOT 1 ECI = -76.0738354470822

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073845475   Delta_E -2.369E+01   Delta_C  9.737E-04  
Iter  1  Root  1 = -76.073846446   Delta_E -9.716E-07   Delta_C  2.881E-04  
Iter  2  Root  1 = -76.073846481   Delta_E -3.454E-08   Delta_C  4.122E-05  
Iter  3  Root  1 = -76.073846481   Delta_E -6.727E-10   Delta_C  7.582E-06 c

ROOT 1 ECI = -76.0738464814560

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073857179   Delta_E -2.374E+01   Delta_C  1.589E-03  
Iter  1  Root  1 = -76.073859611   Delta_E -2.432E-06   Delta_C  4.429E-04  
Iter  2  Root  1 = -76.073859699   Delta_E -8.763E-08   Delta_C  7.334E-05  
Iter  3  Root  1 = -76.073859701   Delta_E -2.247E-09   Delta_C  1.413E-05 c

ROOT 1 ECI = -76.0738597012514

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073862558   Delta_E -2.377E+01   Delta_C  6.483E-04  
Iter  1  Root  1 = -76.073862806   Delta_E -2.481E-07   Delta_C  1.558E-04  
Iter  2  Root  1 = -76.073862820   Delta_E -1.324E-08   Delta_C  3.791E-05  
Iter  3  Root  1 = -76.073862820   Delta_E -6.035E-10   Delta_C  7.619E-06 c

ROOT 1 ECI = -76.0738628203144

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864097   Delta_E -2.378E+01   Delta_C  3.403E-04  
Iter  1  Root  1 = -76.073864192   Delta_E -9.455E-08   Delta_C  1.062E-04  
Iter  2  Root  1 = -76.073864197   Delta_E -5.556E-09   Delta_C  2.063E-05  
Iter  3  Root  1 = -76.073864197   Delta_E -1.282E-10   Delta_C  2.370E-06 c

ROOT 1 ECI = -76.0738641973828

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Warning: diis matrix near-singular
Determinant is -2.767E-19

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864885   Delta_E -2.379E+01   Delta_C  1.783E-04  
Iter  1  Root  1 = -76.073864899   Delta_E -1.423E-08   Delta_C  2.952E-05  
Iter  2  Root  1 = -76.073864900   Delta_E -4.655E-10   Delta_C  9.239E-06  
Iter  3  Root  1 = -76.073864900   Delta_E -3.483E-11   Delta_C  1.388E-06 c

ROOT 1 ECI = -76.0738648997196

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Warning: diis matrix near-singular
Determinant is -2.726E-17

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073864831   Delta_E -2.380E+01   Delta_C  3.954E-04  
Iter  1  Root  1 = -76.073864994   Delta_E -1.634E-07   Delta_C  1.084E-04  
Iter  2  Root  1 = -76.073864999   Delta_E -4.858E-09   Delta_C  1.533E-05  
Iter  3  Root  1 = -76.073864999   Delta_E -1.044E-10   Delta_C  3.246E-06  
Iter  4  Root  1 = -76.073864999   Delta_E -3.883E-12   Delta_C  4.406E-07 c

ROOT 1 ECI = -76.0738649990171

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865001   Delta_E -2.379E+01   Delta_C  5.002E-05  
Iter  1  Root  1 = -76.073865002   Delta_E -1.677E-09   Delta_C  1.428E-05  
Iter  2  Root  1 = -76.073865002   Delta_E -8.512E-11   Delta_C  2.980E-06  
Iter  3  Root  1 = -76.073865002   Delta_E -4.235E-12   Delta_C  6.075E-07  
Iter  4  Root  1 = -76.073865002   Delta_E -1.457E-13   Delta_C  9.889E-08 c

ROOT 1 ECI = -76.0738650024308

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865003   Delta_E -2.379E+01   Delta_C  5.782E-05  
Iter  1  Root  1 = -76.073865006   Delta_E -3.033E-09   Delta_C  2.137E-05  
Iter  2  Root  1 = -76.073865006   Delta_E -2.088E-10   Delta_C  4.423E-06  
Iter  3  Root  1 = -76.073865006   Delta_E -8.779E-12   Delta_C  8.602E-07  
Iter  4  Root  1 = -76.073865006   Delta_E -2.416E-13   Delta_C  1.176E-07 c

ROOT 1 ECI = -76.0738650058317

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Warning: diis matrix near-singular
Determinant is -7.083E-18

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865003   Delta_E -2.379E+01   Delta_C  6.252E-05  
Iter  1  Root  1 = -76.073865007   Delta_E -3.345E-09   Delta_C  2.250E-05  
Iter  2  Root  1 = -76.073865007   Delta_E -2.187E-10   Delta_C  4.392E-06  
Iter  3  Root  1 = -76.073865007   Delta_E -9.376E-12   Delta_C  9.059E-07  
Iter  4  Root  1 = -76.073865007   Delta_E -2.736E-13   Delta_C  1.305E-07  
Iter  5  Root  1 = -76.073865007   Delta_E -7.105E-15   Delta_C  2.117E-08 c

ROOT 1 ECI = -76.0738650068922

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Warning: diis matrix near-singular
Determinant is -2.047E-18

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865007   Delta_E -2.379E+01   Delta_C  2.924E-06  
Iter  1  Root  1 = -76.073865007   Delta_E -6.857E-12   Delta_C  1.008E-06  
Iter  2  Root  1 = -76.073865007   Delta_E -4.547E-13   Delta_C  2.055E-07  
Iter  3  Root  1 = -76.073865007   Delta_E -1.776E-14   Delta_C  3.778E-08 c

ROOT 1 ECI = -76.0738650069022

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Warning: diis matrix near-singular
Determinant is -5.800E-21

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865007   Delta_E -2.379E+01   Delta_C  8.643E-07  
Iter  1  Root  1 = -76.073865007   Delta_E -7.176E-13   Delta_C  2.741E-07  
Iter  2  Root  1 = -76.073865007   Delta_E -3.197E-14   Delta_C  5.856E-08 c

ROOT 1 ECI = -76.0738650069046

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	... calculation continuing ...
Warning: diis matrix near-singular
Determinant is -6.524E-23

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865007   Delta_E -2.379E+01   Delta_C  7.079E-07  
Iter  1  Root  1 = -76.073865007   Delta_E -4.441E-13   Delta_C  2.398E-07  
Iter  2  Root  1 = -76.073865007   Delta_E -2.842E-14   Delta_C  5.472E-08 c

ROOT 1 ECI = -76.0738650069055

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL


	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000000

D E T C A S: C. David Sherrill, April 27 1998

	*** Calculation Converged ***

*******************************************************
                  ORBITALS CONVERGED

                DETCAS MANAGER EXITING
*******************************************************



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tstop called on cicero.chemistry.gatech.edu
Wed Nov 21 16:57:25 2001

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