******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:16:00 2008

    -----------------------------------------------------------------------    
            PSI3: An Open-Source Ab Initio Electronic Structure Package 
                                Version 3.4 Alpha

    T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
    M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
    and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
    -----------------------------------------------------------------------    

PSI3 will perform a RHF CASSCF optimization via energy points.

The following programs will be executed:

 input
 REPEAT 20
 20
  cints
  cscf
  detcasman
  optking --disp_irrep --irrep 1
  REPEAT NUM_DISP
 NUM_DISP
   optking --disp_load
   input --keepchkpt --chkptgeom --noreorient
   cints
   cscf
   detcasman
   optking --energy_save
  END
  optking --grad_energy
  optking --opt_step
 END
 psiclean

******************************************************************************
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                                --------------
                                    INPUT
                                --------------

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

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

           1           2           3

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

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


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

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000    -0.131510165113     0.000000000000
        HYDROGEN      1.479940996653     1.043580877461    -0.000000000000
        HYDROGEN     -1.479940996653     1.043580877461    -0.000000000000


  -SYMMETRY INFORMATION:
    Computational point group is C2v 
    Number of irr. rep.      = 4
    Number of atoms          = 3
    Number of unique atoms   = 2


  -BASIS SETS:

   -Basis set on unique center 1:
      ( (S (  5484.67166000     0.00183107)
           (   825.23494600     0.01395017)
           (   188.04695800     0.06844508)
           (    52.96450000     0.23271434)
           (    16.89757040     0.47019290)
           (     5.79963534     0.35852085) )
        (S (    15.53961625    -0.11077755)
           (     3.59993359    -0.14802626)
           (     1.01376175     1.13076701) )
        (S (     0.27000582     1.00000000) )
        (P (    15.53961625     0.07087427)
           (     3.59993359     0.33975284)
           (     1.01376175     0.72715858) )
        (P (     0.27000582     1.00000000) )
        (D (     0.80000000     1.00000000) )
       )

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


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

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


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


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


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


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


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

    Nuclear Repulsion Energy (a.u.) =       8.804687290999

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.0000000   0.0000000
    3   1.0000000   1.5663022   0.0000000

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


******************************************************************************
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system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

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

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

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

  Using core guess to determine occupations


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

  reading integrals in the IWL format from files 33,35,36,37
  wrote 6516 integrals to file92

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

Orbital energies (a.u.):

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


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


      * SCF total energy   =     -76.017296571842
        kinetic energy     =      75.657182102721
        nuc. attr. energy  =    -198.046615211838
        elec. rep. energy  =      46.372136537275
        potential energy   =    -151.674478674563
        virial theorem     =       1.995262729861
        wavefunction norm  =       1.000000000000
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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*******************************************************
                   D E T C A S M A N

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



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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =      0.001    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      8.8046872910
One-electron energy:         -41.0924073951
Two-electron energy:          17.4879358141
Frozen core energy:          -61.2175122819
Total electronic energy:     -84.8219838628
Total SCF energy:            -76.0172965718

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.02993402

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 0.001

D file contains 0 not 1 vectors.  Attempting H0block guess.
Using 1 initial trial vectors
Iter  0  Root  1 = -76.029934018   Delta_E -2.362E+01   Delta_C  1.845E-13  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  1  Root  1 = -76.029934018   Delta_E  0.000E+00   Delta_C  1.935E-12 c

* ROOT 1 CI total energy = -76.0299340181545


The 20 most important determinants

    1   -0.995549  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.047925  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.028911  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    4    0.028911  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    5    0.027691  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    6    0.018759  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    7    0.018759  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
    8    0.018141  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
    9    0.016772  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
   10    0.016772  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
   11    0.015764  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   12    0.015464  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   13    0.015464  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   14    0.014888  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   15   -0.013447  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.013447  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.012904  (    3,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 X  
   18   -0.012904  (    4,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 X  
   19    0.011681  (    3,    8)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 A  2B2 B  
   20    0.011681  (    8,    3)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 B  2B2 A  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000144
 Write     0.000130
 Sigma1    0.000000
 Sigma2    0.000039
 Sigma3    0.000113
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:00 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

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

D E T C A S: C. David Sherrill, April 27 1998
Forming approximate diagonal orbital Hessian

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 = -76.058984723   Delta_E -2.365E+01   Delta_C  1.529E-01  
Iter  1  Root  1 = -76.069505661   Delta_E -1.052E-02   Delta_C  3.908E-02  
Iter  2  Root  1 = -76.070055011   Delta_E -5.494E-04   Delta_C  4.994E-03  
Iter  3  Root  1 = -76.070067107   Delta_E -1.210E-05   Delta_C  1.017E-03  
Iter  4  Root  1 = -76.070067571   Delta_E -4.641E-07   Delta_C  2.302E-04 c

* ROOT 1 CI total energy = -76.0700675712715

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.072878626   Delta_E -2.366E+01   Delta_C  1.108E-02  
Iter  1  Root  1 = -76.072938749   Delta_E -6.012E-05   Delta_C  1.918E-03  
Iter  2  Root  1 = -76.072940180   Delta_E -1.430E-06   Delta_C  4.603E-04 c

* ROOT 1 CI total energy = -76.0729401795207

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073541057   Delta_E -2.366E+01   Delta_C  5.397E-03  
Iter  1  Root  1 = -76.073554732   Delta_E -1.367E-05   Delta_C  2.143E-03  
Iter  2  Root  1 = -76.073556896   Delta_E -2.164E-06   Delta_C  3.868E-04  
Iter  3  Root  1 = -76.073556955   Delta_E -5.994E-08   Delta_C  1.014E-04 c

* ROOT 1 CI total energy = -76.0735569554941

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073729242   Delta_E -2.366E+01   Delta_C  3.179E-03  
Iter  1  Root  1 = -76.073734672   Delta_E -5.430E-06   Delta_C  1.218E-03  
Iter  2  Root  1 = -76.073735356   Delta_E -6.838E-07   Delta_C  3.198E-04  
Iter  3  Root  1 = -76.073735397   Delta_E -4.091E-08   Delta_C  8.202E-05 c

* ROOT 1 CI total energy = -76.0737353966676

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073815003   Delta_E -2.367E+01   Delta_C  3.918E-03  
Iter  1  Root  1 = -76.073824403   Delta_E -9.400E-06   Delta_C  1.517E-03  
Iter  2  Root  1 = -76.073825442   Delta_E -1.039E-06   Delta_C  4.525E-04  
Iter  3  Root  1 = -76.073825525   Delta_E -8.311E-08   Delta_C  1.221E-04  
Iter  4  Root  1 = -76.073825530   Delta_E -5.206E-09   Delta_C  2.031E-05 c

* ROOT 1 CI total energy = -76.0738255304261

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073835390   Delta_E -2.368E+01   Delta_C  6.159E-04  
Iter  1  Root  1 = -76.073835677   Delta_E -2.874E-07   Delta_C  1.648E-04  
Iter  2  Root  1 = -76.073835689   Delta_E -1.154E-08   Delta_C  4.254E-05 c

* ROOT 1 CI total energy = -76.0738356887862

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073845746   Delta_E -2.369E+01   Delta_C  9.433E-04  
Iter  1  Root  1 = -76.073846624   Delta_E -8.780E-07   Delta_C  3.730E-04  
Iter  2  Root  1 = -76.073846680   Delta_E -5.605E-08   Delta_C  1.271E-04  
Iter  3  Root  1 = -76.073846686   Delta_E -6.239E-09   Delta_C  3.381E-05 c

* ROOT 1 CI total energy = -76.0738466864233

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073858369   Delta_E -2.374E+01   Delta_C  1.454E-03  
Iter  1  Root  1 = -76.073860402   Delta_E -2.033E-06   Delta_C  4.299E-04  
Iter  2  Root  1 = -76.073860482   Delta_E -8.049E-08   Delta_C  1.181E-04  
Iter  3  Root  1 = -76.073860487   Delta_E -4.878E-09   Delta_C  3.653E-05  
Iter  4  Root  1 = -76.073860488   Delta_E -5.199E-10   Delta_C  7.308E-06 c

* ROOT 1 CI total energy = -76.0738604878919

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073864039   Delta_E -2.377E+01   Delta_C  7.739E-04  
Iter  1  Root  1 = -76.073864345   Delta_E -3.064E-07   Delta_C  1.850E-04  
Iter  2  Root  1 = -76.073864358   Delta_E -1.323E-08   Delta_C  5.432E-05  
Iter  3  Root  1 = -76.073864359   Delta_E -1.183E-09   Delta_C  1.389E-05 c

* ROOT 1 CI total energy = -76.0738643594847

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.073864813   Delta_E -2.379E+01   Delta_C  2.461E-04  
Iter  1  Root  1 = -76.073864841   Delta_E -2.801E-08   Delta_C  4.689E-05  
Iter  2  Root  1 = -76.073864842   Delta_E -8.765E-10   Delta_C  1.200E-05  
Iter  3  Root  1 = -76.073864842   Delta_E -5.166E-11   Delta_C  3.972E-06 c

* ROOT 1 CI total energy = -76.0738648415864

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

	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 ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.248E-20

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 = -76.073864796   Delta_E -2.379E+01   Delta_C  4.272E-04  
Iter  1  Root  1 = -76.073864983   Delta_E -1.866E-07   Delta_C  1.270E-04  
Iter  2  Root  1 = -76.073864989   Delta_E -6.039E-09   Delta_C  4.579E-05  
Iter  3  Root  1 = -76.073864990   Delta_E -7.676E-10   Delta_C  1.255E-05  
Iter  4  Root  1 = -76.073864990   Delta_E -5.998E-11   Delta_C  2.221E-06 c

* ROOT 1 CI total energy = -76.0738649898578

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

	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 ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.321E-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 = -76.073864998   Delta_E -2.379E+01   Delta_C  6.137E-05  
Iter  1  Root  1 = -76.073865001   Delta_E -3.243E-09   Delta_C  2.162E-05  
Iter  2  Root  1 = -76.073865001   Delta_E -1.701E-10   Delta_C  4.004E-06  
Iter  3  Root  1 = -76.073865001   Delta_E -5.322E-12   Delta_C  1.450E-06  
Iter  4  Root  1 = -76.073865001   Delta_E -7.319E-13   Delta_C  2.867E-07 c

* ROOT 1 CI total energy = -76.0738650010806

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

	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 ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -4.044E-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 = -76.073865001   Delta_E -2.379E+01   Delta_C  5.995E-05  
Iter  1  Root  1 = -76.073865005   Delta_E -3.357E-09   Delta_C  2.421E-05  
Iter  2  Root  1 = -76.073865005   Delta_E -2.219E-10   Delta_C  7.124E-06  
Iter  3  Root  1 = -76.073865005   Delta_E -2.024E-11   Delta_C  1.931E-06  
Iter  4  Root  1 = -76.073865005   Delta_E -1.283E-12   Delta_C  3.314E-07  
Iter  5  Root  1 = -76.073865005   Delta_E -3.908E-14   Delta_C  4.841E-08 c

* ROOT 1 CI total energy = -76.0738650049053

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

	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 ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -2.747E-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 = -76.073865005   Delta_E -2.379E+01   Delta_C  4.554E-05  
Iter  1  Root  1 = -76.073865006   Delta_E -1.788E-09   Delta_C  1.749E-05  
Iter  2  Root  1 = -76.073865006   Delta_E -1.052E-10   Delta_C  5.123E-06  
Iter  3  Root  1 = -76.073865006   Delta_E -1.017E-11   Delta_C  1.115E-06  
Iter  4  Root  1 = -76.073865006   Delta_E -4.228E-13   Delta_C  2.187E-07  
Iter  5  Root  1 = -76.073865006   Delta_E -1.421E-14   Delta_C  3.036E-08 c

* ROOT 1 CI total energy = -76.0738650064347

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.073865004905

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:09 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          9 seconds =       0.15 minutes

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

Cartesian geometry 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

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
 -0.00500  0.00000  0.00000
  0.00500  0.00000  0.00000
  0.00000 -0.00500  0.00000
  0.00000  0.00500  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001606185375  0.000000788686
    3  0.000000301222  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1319413983
  1.0  -0.0000000000   1.4853867704   1.0470028695
  1.0  -0.0000000000  -1.4853867704   1.0470028695

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001606185375  0.000000794260
    3  0.000000301228  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1310786999
  1.0  -0.0000000000   1.4744967776   1.0401570445
  1.0  -0.0000000000  -1.4744967776   1.0401570445

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001091758514  0.000002657751
    3  0.000001469611  0.000000000002
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1319588430
  1.0  -0.0000000000   1.4774136780   1.0471412997
  1.0  -0.0000000000  -1.4774136780   1.0471412997

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001091758514  0.000002655662
    3  0.000001469565  0.000000000002
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1310608972
  1.0  -0.0000000000   1.4824575110   1.0400157737
  1.0  -0.0000000000  -1.4824575110   1.0400157737
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1319414
    2  -0.0000000   1.4853868   1.0470029
    3  -0.0000000  -1.4853868   1.0470029

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:09 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131941398335
        HYDROGEN     -0.000000000000     1.485386770353     1.047002869545
        HYDROGEN     -0.000000000000    -1.485386770353     1.047002869545


  -Rotational constants (cm-1) :
    A =   24.19569  B =   13.53630  C =    8.68017
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131941398335
        HYDROGEN     -0.000000000000     1.485386770353     1.047002869545
        HYDROGEN     -0.000000000000    -1.485386770353     1.047002869545


  -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    -0.131941398335
        HYDROGEN     -0.000000000000     1.485386770353     1.047002869545


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131941398335
        HYDROGEN     -0.000000000000     1.485386770353     1.047002869545
        HYDROGEN     -0.000000000000    -1.485386770353     1.047002869545


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069820386200
        HYDROGEN     -0.000000000000     0.786032884836     0.554050098201
        HYDROGEN     -0.000000000000    -0.786032884836     0.554050098201


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131941398335
        HYDROGEN     -0.000000000000     1.485386770353     1.047002869545
        HYDROGEN     -0.000000000000    -1.485386770353     1.047002869545


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

    Nuclear Repulsion Energy (a.u.) =       8.773709347701

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.0035248   0.0000000
    3   1.0035248   1.5720658   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008

user time   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.7737093477012
  first run, so defaulting to core-hamiltonian guess

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.348511e-02


  Reading Occupations from checkpoint file.

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

  reading integrals in the IWL format from files 33,35,36,37
  wrote 6516 integrals to file92

  iter       total energy        delta E         delta P          diiser
    1       -68.3612148392    7.713492e+01    0.000000e+00    0.000000e+00
    2       -71.3815053502    3.020291e+00    1.392531e-01    1.174269e+00
    3       -75.8971279981    4.515623e+00    1.313762e-01    8.910027e-01
    4       -76.0100126680    1.128847e-01    3.316595e-03    1.753254e-01
    5       -76.0163665629    6.353895e-03    1.069228e-03    3.613320e-02
    6       -76.0165326278    1.660649e-04    1.638438e-04    1.103326e-02
    7       -76.0165534731    2.084524e-05    8.016979e-05    3.772650e-03
    8       -76.0165538828    4.097182e-07    1.098277e-05    3.053094e-04
    9       -76.0165538966    1.379162e-08    2.986292e-06    6.029061e-05
   10       -76.0165538973    6.862280e-10    7.403580e-07    1.132593e-05
   11       -76.0165538973    1.305978e-11    8.204090e-08    1.346560e-06
   12       -76.0165538973    2.046363e-12    4.729018e-08    4.899742e-07
   13       -76.0165538973    1.421085e-14    4.378775e-09    3.954187e-08
   14       -76.0165538973    1.421085e-14    5.056748e-10    8.746678e-09
   15       -76.0165538973    0.000000e+00    9.879433e-11    4.313526e-09

Orbital energies (a.u.):

  Doubly occupied orbitals
   1A1    -20.569603     2A1     -1.318974     1B2     -0.677006  
   3A1     -0.563251     1B1     -0.494795  


  Unoccupied orbitals
   4A1      0.201653     2B2      0.291693     3B2      0.979905  
   5A1      1.053392     6A1      1.129104     2B1      1.168614  
   4B2      1.295128     7A1      1.413004     1A2      1.802641  
   8A1      1.807235     3B1      1.918917     9A1      2.508343  
   5B2      2.534044     6B2      2.705932     2A2      2.917064  
   4B1      2.943021    10A1      3.284943    11A1      3.614109  
   7B2      3.870983    12A1      4.076109  


      * SCF total energy   =     -76.016553897283
        kinetic energy     =      75.645310739821
        nuc. attr. energy  =    -197.978578728103
        elec. rep. energy  =      46.316714091000
        potential energy   =    -151.661864637103
        virial theorem     =       1.995116285356
        wavefunction norm  =       1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =        7      MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      8.7737093477
One-electron energy:         -41.0523081805
Two-electron energy:          17.4721281209
Frozen core energy:          -61.2100831854
Total electronic energy:     -84.7902632450
Total SCF energy:            -76.0165538973

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.02943828

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-08
RMS CI vector convergence = 1e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -75.992385442   Delta_E -2.356E+01   Delta_C  2.786E-01  
Iter  1  Root  1 = -76.001764302   Delta_E -9.379E-03   Delta_C  2.372E-01  
Iter  2  Root  1 = -76.019473520   Delta_E -1.771E-02   Delta_C  1.304E-01  
Iter  3  Root  1 = -76.029006268   Delta_E -9.533E-03   Delta_C  2.919E-02  
Iter  4  Root  1 = -76.029417867   Delta_E -4.116E-04   Delta_C  7.005E-03  
Iter  5  Root  1 = -76.029437255   Delta_E -1.939E-05   Delta_C  1.226E-03  
Iter  6  Root  1 = -76.029438241   Delta_E -9.866E-07   Delta_C  3.044E-04  
Iter  7  Root  1 = -76.029438277   Delta_E -3.610E-08   Delta_C  5.438E-05  
Iter  8  Root  1 = -76.029438279   Delta_E -1.353E-09   Delta_C  1.140E-05  
Iter  9  Root  1 = -76.029438279   Delta_E -6.046E-11   Delta_C  2.225E-06  
Iter 10  Root  1 = -76.029438279   Delta_E -2.071E-12   Delta_C  3.059E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter 11  Root  1 = -76.029438279   Delta_E -4.263E-14   Delta_C  6.684E-08 c

* ROOT 1 CI total energy = -76.0294382788487


The 20 most important determinants

    1   -0.995438  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.048453  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.029369  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    4    0.029369  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    5    0.028189  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    6   -0.018855  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    7   -0.018855  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
    8    0.018401  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
    9   -0.016950  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
   10   -0.016950  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
   11    0.016002  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   12    0.015649  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   13    0.015649  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   14    0.014964  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   15   -0.013719  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.013719  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.013115  (    3,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 X  
   18    0.013115  (    4,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 X  
   19   -0.011720  (    3,    8)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 A  2B2 B  
   20   -0.011720  (    8,    3)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 B  2B2 A  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.002328
 Write     0.000677
 Sigma1    0.000000
 Sigma2    0.000221
 Sigma3    0.000702
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:10 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000005

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.058648432   Delta_E -2.362E+01   Delta_C  1.519E-01  
Iter  1  Root  1 = -76.069086930   Delta_E -1.044E-02   Delta_C  3.914E-02  
Iter  2  Root  1 = -76.069641190   Delta_E -5.543E-04   Delta_C  5.020E-03  
Iter  3  Root  1 = -76.069653538   Delta_E -1.235E-05   Delta_C  1.031E-03  
Iter  4  Root  1 = -76.069654019   Delta_E -4.803E-07   Delta_C  2.356E-04 c

* ROOT 1 CI total energy = -76.0696540187539

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.072655270   Delta_E -2.363E+01   Delta_C  1.256E-02  
Iter  1  Root  1 = -76.072731074   Delta_E -7.580E-05   Delta_C  2.823E-03  
Iter  2  Root  1 = -76.072734268   Delta_E -3.194E-06   Delta_C  5.515E-04 c

* ROOT 1 CI total energy = -76.0727342678865

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073313141   Delta_E -2.364E+01   Delta_C  8.609E-03  
Iter  1  Root  1 = -76.073347353   Delta_E -3.421E-05   Delta_C  3.485E-03  
Iter  2  Root  1 = -76.073353226   Delta_E -5.872E-06   Delta_C  6.893E-04  
Iter  3  Root  1 = -76.073353411   Delta_E -1.853E-07   Delta_C  1.678E-04 c

* ROOT 1 CI total energy = -76.0733534108427

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073400927   Delta_E -2.365E+01   Delta_C  2.807E-03  
Iter  1  Root  1 = -76.073406113   Delta_E -5.186E-06   Delta_C  8.121E-04  
Iter  2  Root  1 = -76.073406388   Delta_E -2.743E-07   Delta_C  2.376E-04  
Iter  3  Root  1 = -76.073406408   Delta_E -2.039E-08   Delta_C  8.455E-05 c

* ROOT 1 CI total energy = -76.0734064079951

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073428203   Delta_E -2.365E+01   Delta_C  1.178E-03  
Iter  1  Root  1 = -76.073429356   Delta_E -1.153E-06   Delta_C  4.941E-04  
Iter  2  Root  1 = -76.073429456   Delta_E -1.001E-07   Delta_C  1.637E-04  
Iter  3  Root  1 = -76.073429466   Delta_E -1.050E-08   Delta_C  4.376E-05 c

* ROOT 1 CI total energy = -76.0734294661831

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073439267   Delta_E -2.366E+01   Delta_C  9.250E-04  
Iter  1  Root  1 = -76.073440044   Delta_E -7.779E-07   Delta_C  3.633E-04  
Iter  2  Root  1 = -76.073440096   Delta_E -5.209E-08   Delta_C  1.206E-04  
Iter  3  Root  1 = -76.073440102   Delta_E -5.573E-09   Delta_C  2.118E-05 c

* ROOT 1 CI total energy = -76.0734401020677

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -7.035E-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 = -76.073452507   Delta_E -2.370E+01   Delta_C  1.325E-03  
Iter  1  Root  1 = -76.073454236   Delta_E -1.729E-06   Delta_C  3.310E-04  
Iter  2  Root  1 = -76.073454279   Delta_E -4.302E-08   Delta_C  1.068E-04  
Iter  3  Root  1 = -76.073454283   Delta_E -4.281E-09   Delta_C  3.096E-05 c

* ROOT 1 CI total energy = -76.0734542833765

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -4.142E-27

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 = -76.073460056   Delta_E -2.375E+01   Delta_C  1.099E-03  
Iter  1  Root  1 = -76.073460861   Delta_E -8.054E-07   Delta_C  3.277E-04  
Iter  2  Root  1 = -76.073460908   Delta_E -4.612E-08   Delta_C  1.080E-04  
Iter  3  Root  1 = -76.073460912   Delta_E -4.871E-09   Delta_C  3.179E-05  
Iter  4  Root  1 = -76.073460913   Delta_E -4.123E-10   Delta_C  5.452E-06 c

* ROOT 1 CI total energy = -76.0734609128872

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.529E-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 = -76.073461460   Delta_E -2.376E+01   Delta_C  3.938E-04  
Iter  1  Root  1 = -76.073461565   Delta_E -1.045E-07   Delta_C  9.236E-05  
Iter  2  Root  1 = -76.073461568   Delta_E -3.464E-09   Delta_C  2.585E-05  
Iter  3  Root  1 = -76.073461569   Delta_E -2.394E-10   Delta_C  8.821E-06  
Iter  4  Root  1 = -76.073461569   Delta_E -2.908E-11   Delta_C  1.826E-06 c

* ROOT 1 CI total energy = -76.0734615686140

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -5.877E-20

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 = -76.073461609   Delta_E -2.377E+01   Delta_C  3.728E-04  
Iter  1  Root  1 = -76.073461746   Delta_E -1.365E-07   Delta_C  8.869E-05  
Iter  2  Root  1 = -76.073461748   Delta_E -2.853E-09   Delta_C  1.718E-05  
Iter  3  Root  1 = -76.073461749   Delta_E -1.084E-10   Delta_C  5.359E-06  
Iter  4  Root  1 = -76.073461749   Delta_E -1.027E-11   Delta_C  1.464E-06 c

* ROOT 1 CI total energy = -76.0734617485866

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -2.875E-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 = -76.073461747   Delta_E -2.377E+01   Delta_C  1.401E-04  
Iter  1  Root  1 = -76.073461767   Delta_E -2.052E-08   Delta_C  5.389E-05  
Iter  2  Root  1 = -76.073461769   Delta_E -1.206E-09   Delta_C  1.633E-05  
Iter  3  Root  1 = -76.073461769   Delta_E -9.918E-11   Delta_C  5.542E-06  
Iter  4  Root  1 = -76.073461769   Delta_E -1.103E-11   Delta_C  8.047E-07 c

* ROOT 1 CI total energy = -76.0734617687254

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.720E-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 = -76.073461769   Delta_E -2.377E+01   Delta_C  5.944E-05  
Iter  1  Root  1 = -76.073461772   Delta_E -3.114E-09   Delta_C  2.364E-05  
Iter  2  Root  1 = -76.073461773   Delta_E -1.986E-10   Delta_C  7.186E-06  
Iter  3  Root  1 = -76.073461773   Delta_E -2.015E-11   Delta_C  1.585E-06  
Iter  4  Root  1 = -76.073461773   Delta_E -8.562E-13   Delta_C  2.990E-07  
Iter  5  Root  1 = -76.073461773   Delta_E -3.197E-14   Delta_C  4.306E-08 c

* ROOT 1 CI total energy = -76.0734617726615

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.967E-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 = -76.073461770   Delta_E -2.377E+01   Delta_C  7.072E-05  
Iter  1  Root  1 = -76.073461774   Delta_E -4.547E-09   Delta_C  2.842E-05  
Iter  2  Root  1 = -76.073461775   Delta_E -2.970E-10   Delta_C  8.458E-06  
Iter  3  Root  1 = -76.073461775   Delta_E -2.859E-11   Delta_C  2.103E-06  
Iter  4  Root  1 = -76.073461775   Delta_E -1.531E-12   Delta_C  3.846E-07  
Iter  5  Root  1 = -76.073461775   Delta_E -4.974E-14   Delta_C  5.537E-08 c

* ROOT 1 CI total energy = -76.0734617747592

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	*** Calculation Converged ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.073461772662

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:23 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         13 seconds =       0.22 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1319413983
  1.0     1.00782503  -0.0000000000   1.4853867704   1.0470028695
  1.0     1.00782503  -0.0000000000  -1.4853867704   1.0470028695

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00352483)
    (2 1 3) (1.00352483)
Bends
    (3 2 1 3) (103.12227890)
Saving energy.
Energy written:  -76.0734617748

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1310787
    2  -0.0000000   1.4744968   1.0401570
    3  -0.0000000  -1.4744968   1.0401570

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131078699912
        HYDROGEN     -0.000000000000     1.474496777584     1.040157044540
        HYDROGEN     -0.000000000000    -1.474496777584     1.040157044540


  -Rotational constants (cm-1) :
    A =   24.51522  B =   13.73699  C =    8.80381
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131078699912
        HYDROGEN     -0.000000000000     1.474496777584     1.040157044540
        HYDROGEN     -0.000000000000    -1.474496777584     1.040157044540


  -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    -0.131078699912
        HYDROGEN     -0.000000000000     1.474496777584     1.040157044540


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131078699912
        HYDROGEN     -0.000000000000     1.474496777584     1.040157044540
        HYDROGEN     -0.000000000000    -1.474496777584     1.040157044540


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069363865822
        HYDROGEN     -0.000000000000     0.780270148421     0.550427443358
        HYDROGEN     -0.000000000000    -0.780270148421     0.550427443358


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131078699912
        HYDROGEN     -0.000000000000     1.474496777584     1.040157044540
        HYDROGEN     -0.000000000000    -1.474496777584     1.040157044540


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

    Nuclear Repulsion Energy (a.u.) =       8.835884419508

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9964752   0.0000000
    3   0.9964752   1.5605403   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:23 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:23 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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Wed Mar 12 18:16:23 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:23 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.8358844195082

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.323736e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:23 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:23 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:24 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =        7      MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      8.8358844195
One-electron energy:         -41.3223913079
Two-electron energy:          17.5639732240
Frozen core energy:          -61.0939554632
Total electronic energy:     -84.8523735471
Total SCF energy:            -76.0164891276

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07420897

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-08
RMS CI vector convergence = 1e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.074196462   Delta_E -2.382E+01   Delta_C  4.496E-03  
Iter  1  Root  1 = -76.074207763   Delta_E -1.130E-05   Delta_C  1.585E-03  
Iter  2  Root  1 = -76.074208922   Delta_E -1.159E-06   Delta_C  3.547E-04  
Iter  3  Root  1 = -76.074208970   Delta_E -4.781E-08   Delta_C  5.889E-05  
Iter  4  Root  1 = -76.074208971   Delta_E -1.188E-09   Delta_C  7.876E-06  
Iter  5  Root  1 = -76.074208971   Delta_E -2.350E-11   Delta_C  1.117E-06  
Iter  6  Root  1 = -76.074208971   Delta_E -5.436E-13   Delta_C  2.113E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  7  Root  1 = -76.074208971   Delta_E -1.421E-14   Delta_C  2.890E-08 c

* ROOT 1 CI total energy = -76.0742089707259


The 20 most important determinants

    1   -0.986780  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.079832  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.052536  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.050790  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.050790  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.031977  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.031977  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.030748  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.030748  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.030651  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   11    0.029792  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   12    0.028871  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.026380  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   14   -0.026380  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   15    0.024411  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   16    0.024411  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   17    0.019668  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.019668  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.018402  (    3,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 X  
   20    0.018402  (    4,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001070
 Write     0.000331
 Sigma1    0.000000
 Sigma2    0.000137
 Sigma3    0.000442
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:24 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074229924   Delta_E -2.382E+01   Delta_C  7.731E-04  
Iter  1  Root  1 = -76.074230408   Delta_E -4.836E-07   Delta_C  2.967E-04  
Iter  2  Root  1 = -76.074230439   Delta_E -3.116E-08   Delta_C  8.565E-05  
Iter  3  Root  1 = -76.074230442   Delta_E -2.872E-09   Delta_C  1.841E-05 c

* ROOT 1 CI total energy = -76.0742304420281

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074231690   Delta_E -2.382E+01   Delta_C  5.372E-04  
Iter  1  Root  1 = -76.074231902   Delta_E -2.116E-07   Delta_C  2.143E-04  
Iter  2  Root  1 = -76.074231919   Delta_E -1.742E-08   Delta_C  6.627E-05  
Iter  3  Root  1 = -76.074231921   Delta_E -1.564E-09   Delta_C  9.766E-06 c

* ROOT 1 CI total energy = -76.0742319207238

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074232097   Delta_E -2.382E+01   Delta_C  2.931E-04  
Iter  1  Root  1 = -76.074232157   Delta_E -6.050E-08   Delta_C  1.310E-04  
Iter  2  Root  1 = -76.074232164   Delta_E -6.623E-09   Delta_C  3.722E-05  
Iter  3  Root  1 = -76.074232164   Delta_E -5.507E-10   Delta_C  7.361E-06  
Iter  4  Root  1 = -76.074232164   Delta_E -1.791E-11   Delta_C  1.365E-06 c

* ROOT 1 CI total energy = -76.0742321642052

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074232202   Delta_E -2.382E+01   Delta_C  7.790E-05  
Iter  1  Root  1 = -76.074232206   Delta_E -4.222E-09   Delta_C  3.414E-05  
Iter  2  Root  1 = -76.074232207   Delta_E -4.987E-10   Delta_C  9.725E-06  
Iter  3  Root  1 = -76.074232207   Delta_E -3.826E-11   Delta_C  2.078E-06 c

* ROOT 1 CI total energy = -76.0742322065783

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074232214   Delta_E -2.382E+01   Delta_C  6.281E-05  
Iter  1  Root  1 = -76.074232216   Delta_E -2.289E-09   Delta_C  2.460E-05  
Iter  2  Root  1 = -76.074232217   Delta_E -2.372E-10   Delta_C  6.919E-06  
Iter  3  Root  1 = -76.074232217   Delta_E -1.871E-11   Delta_C  1.565E-06  
Iter  4  Root  1 = -76.074232217   Delta_E -8.171E-13   Delta_C  2.520E-07 c

* ROOT 1 CI total energy = -76.0742322167467

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074232220   Delta_E -2.382E+01   Delta_C  2.997E-05  
Iter  1  Root  1 = -76.074232221   Delta_E -4.791E-10   Delta_C  8.901E-06  
Iter  2  Root  1 = -76.074232221   Delta_E -2.940E-11   Delta_C  2.852E-06  
Iter  3  Root  1 = -76.074232221   Delta_E -3.094E-12   Delta_C  6.382E-07 c

* ROOT 1 CI total energy = -76.0742322206939

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.074232223   Delta_E -2.382E+01   Delta_C  1.327E-05  
Iter  1  Root  1 = -76.074232223   Delta_E -7.588E-11   Delta_C  3.223E-06  
Iter  2  Root  1 = -76.074232223   Delta_E -3.816E-12   Delta_C  1.007E-06  
Iter  3  Root  1 = -76.074232223   Delta_E -3.801E-13   Delta_C  2.029E-07 c

* ROOT 1 CI total energy = -76.0742322229280

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	*** Calculation Converged ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.074232220694

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



******************************************************************************
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Wed Mar 12 18:16:31 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          8 seconds =       0.13 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1310786999
  1.0     1.00782503  -0.0000000000   1.4744967776   1.0401570445
  1.0     1.00782503  -0.0000000000  -1.4744967776   1.0401570445

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.99647517)
    (2 1 3) (0.99647517)
Bends
    (3 2 1 3) (103.07772110)
Saving energy.
Energy written:  -76.0742322229

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1319588
    2  -0.0000000   1.4774137   1.0471413
    3  -0.0000000  -1.4774137   1.0471413

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

******************************************************************************
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131958843050
        HYDROGEN     -0.000000000000     1.477413678034     1.047141299688
        HYDROGEN     -0.000000000000    -1.477413678034     1.047141299688


  -Rotational constants (cm-1) :
    A =   24.18929  B =   13.68280  C =    8.73934
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131958843050
        HYDROGEN     -0.000000000000     1.477413678034     1.047141299688
        HYDROGEN     -0.000000000000    -1.477413678034     1.047141299688


  -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    -0.131958843050
        HYDROGEN     -0.000000000000     1.477413678034     1.047141299688


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131958843050
        HYDROGEN     -0.000000000000     1.477413678034     1.047141299688
        HYDROGEN     -0.000000000000    -1.477413678034     1.047141299688


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069829617546
        HYDROGEN     -0.000000000000     0.781813705777     0.554123352283
        HYDROGEN     -0.000000000000    -0.781813705777     0.554123352283


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131958843050
        HYDROGEN     -0.000000000000     1.477413678034     1.047141299688
        HYDROGEN     -0.000000000000    -1.477413678034     1.047141299688


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

    Nuclear Repulsion Energy (a.u.) =       8.802937900498

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   1.0002750   0.0000000
    3   1.0002750   1.5636274   0.0000000

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


******************************************************************************
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Wed Mar 12 18:16:32 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:32 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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Wed Mar 12 18:16:32 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:32 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.8029379004979

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.336441e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
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Wed Mar 12 18:16:32 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:32 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:32 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    4.2e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      8.8029379005
One-electron energy:         -41.2900107986
Two-electron energy:          17.5541111659
Frozen core energy:          -61.0827004210
Total electronic energy:     -84.8186000536
Total SCF energy:            -76.0156621531

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07385530

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 4.24e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073850568   Delta_E -2.379E+01   Delta_C  2.682E-03  
Iter  1  Root  1 = -76.073854798   Delta_E -4.230E-06   Delta_C  1.008E-03  
Iter  2  Root  1 = -76.073855279   Delta_E -4.817E-07   Delta_C  2.416E-04  
Iter  3  Root  1 = -76.073855302   Delta_E -2.281E-08   Delta_C  4.810E-05  
Iter  4  Root  1 = -76.073855303   Delta_E -7.834E-10   Delta_C  6.576E-06  
Iter  5  Root  1 = -76.073855303   Delta_E -1.650E-11   Delta_C  1.003E-06  
Iter  6  Root  1 = -76.073855303   Delta_E -4.050E-13   Delta_C  1.718E-07 c

* ROOT 1 CI total energy = -76.0738553029242


The 20 most important determinants

    1   -0.986652  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.080344  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.052710  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.051053  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.051053  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.032046  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.032046  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.030922  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.030922  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.030777  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   11    0.029901  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   12    0.028904  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.026533  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   14   -0.026533  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   15    0.024520  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   16    0.024520  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   17    0.019835  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.019835  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.018488  (    3,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 X  
   20    0.018488  (    4,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000864
 Write     0.000283
 Sigma1    0.000000
 Sigma2    0.000120
 Sigma3    0.000384
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:32 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073861998   Delta_E -2.379E+01   Delta_C  4.935E-04  
Iter  1  Root  1 = -76.073862194   Delta_E -1.953E-07   Delta_C  1.960E-04  
Iter  2  Root  1 = -76.073862207   Delta_E -1.324E-08   Delta_C  5.799E-05  
Iter  3  Root  1 = -76.073862208   Delta_E -1.291E-09   Delta_C  1.089E-05 c

* ROOT 1 CI total energy = -76.0738622080435

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862688   Delta_E -2.379E+01   Delta_C  3.114E-04  
Iter  1  Root  1 = -76.073862759   Delta_E -7.060E-08   Delta_C  1.281E-04  
Iter  2  Root  1 = -76.073862765   Delta_E -6.161E-09   Delta_C  3.977E-05  
Iter  3  Root  1 = -76.073862765   Delta_E -5.617E-10   Delta_C  5.802E-06 c

* ROOT 1 CI total energy = -76.0738627654824

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862846   Delta_E -2.379E+01   Delta_C  1.898E-04  
Iter  1  Root  1 = -76.073862870   Delta_E -2.363E-08   Delta_C  8.421E-05  
Iter  2  Root  1 = -76.073862872   Delta_E -2.654E-09   Delta_C  2.361E-05  
Iter  3  Root  1 = -76.073862873   Delta_E -2.203E-10   Delta_C  4.781E-06 c

* ROOT 1 CI total energy = -76.0738628726536

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862892   Delta_E -2.379E+01   Delta_C  8.121E-05  
Iter  1  Root  1 = -76.073862896   Delta_E -4.187E-09   Delta_C  3.588E-05  
Iter  2  Root  1 = -76.073862897   Delta_E -5.200E-10   Delta_C  1.002E-05  
Iter  3  Root  1 = -76.073862897   Delta_E -4.086E-11   Delta_C  2.224E-06 c

* ROOT 1 CI total energy = -76.0738628966216

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862899   Delta_E -2.379E+01   Delta_C  4.427E-05  
Iter  1  Root  1 = -76.073862900   Delta_E -1.102E-09   Delta_C  1.602E-05  
Iter  2  Root  1 = -76.073862900   Delta_E -9.879E-11   Delta_C  4.861E-06  
Iter  3  Root  1 = -76.073862900   Delta_E -9.440E-12   Delta_C  1.098E-06  
Iter  4  Root  1 = -76.073862900   Delta_E -4.050E-13   Delta_C  1.782E-07 c

* ROOT 1 CI total energy = -76.0738629001877

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862901   Delta_E -2.379E+01   Delta_C  2.185E-05  
Iter  1  Root  1 = -76.073862901   Delta_E -2.461E-10   Delta_C  5.497E-06  
Iter  2  Root  1 = -76.073862901   Delta_E -1.095E-11   Delta_C  1.929E-06  
Iter  3  Root  1 = -76.073862901   Delta_E -1.467E-12   Delta_C  4.641E-07  
Iter  4  Root  1 = -76.073862901   Delta_E -7.105E-14   Delta_C  6.136E-08 c

* ROOT 1 CI total energy = -76.0738629008899

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	*** Calculation Converged ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.073862900188

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:38 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          6 seconds =       0.10 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1319588430
  1.0     1.00782503  -0.0000000000   1.4774136780   1.0471412997
  1.0     1.00782503  -0.0000000000  -1.4774136780   1.0471412997

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00027495)
    (2 1 3) (1.00027495)
Bends
    (3 2 1 3) (102.81438871)
Saving energy.
Energy written:  -76.0738629009

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1310609
    2  -0.0000000   1.4824575   1.0400158
    3  -0.0000000  -1.4824575   1.0400158

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131060897217
        HYDROGEN     -0.000000000000     1.482457511013     1.040015773693
        HYDROGEN     -0.000000000000    -1.482457511013     1.040015773693


  -Rotational constants (cm-1) :
    A =   24.52188  B =   13.58985  C =    8.74399
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131060897217
        HYDROGEN     -0.000000000000     1.482457511013     1.040015773693
        HYDROGEN     -0.000000000000    -1.482457511013     1.040015773693


  -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    -0.131060897217
        HYDROGEN     -0.000000000000     1.482457511013     1.040015773693


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131060897217
        HYDROGEN     -0.000000000000     1.482457511013     1.040015773693
        HYDROGEN     -0.000000000000    -1.482457511013     1.040015773693


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069354445041
        HYDROGEN     -0.000000000000     0.784482787437     0.550352686039
        HYDROGEN     -0.000000000000    -0.784482787437     0.550352686039


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.131060897217
        HYDROGEN     -0.000000000000     1.482457511013     1.040015773693
        HYDROGEN     -0.000000000000    -1.482457511013     1.040015773693


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

    Nuclear Repulsion Energy (a.u.) =       8.806442390299

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9997250   0.0000000
    3   0.9997250   1.5689656   0.0000000

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


******************************************************************************
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Wed Mar 12 18:16:38 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:38 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        8.8064423902991

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.335820e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:38 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:38 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:39 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.4e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      8.8064423903
One-electron energy:         -41.2932760494
Two-electron energy:          17.5554016013
Frozen core energy:          -61.0843719042
Total electronic energy:     -84.8222463524
Total SCF energy:            -76.0158039621

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07385996

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.42e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073858863   Delta_E -2.380E+01   Delta_C  1.173E-03  
Iter  1  Root  1 = -76.073859809   Delta_E -9.469E-07   Delta_C  5.585E-04  
Iter  2  Root  1 = -76.073859951   Delta_E -1.411E-07   Delta_C  1.462E-04  
Iter  3  Root  1 = -76.073859959   Delta_E -8.891E-09   Delta_C  3.810E-05  
Iter  4  Root  1 = -76.073859960   Delta_E -4.935E-10   Delta_C  5.200E-06  
Iter  5  Root  1 = -76.073859960   Delta_E -9.347E-12   Delta_C  8.018E-07  
Iter  6  Root  1 = -76.073859960   Delta_E -2.309E-13   Delta_C  1.146E-07 c

* ROOT 1 CI total energy = -76.0738599599385


The 20 most important determinants

    1   -0.986667  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.080099  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.052784  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.051004  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.051004  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.032115  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.032115  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.030887  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.030887  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.030863  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   11    0.029866  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   12    0.028939  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.026582  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   14   -0.026582  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   15    0.024423  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   16    0.024423  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   17    0.019782  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.019782  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.018413  (    3,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 X  
   20    0.018413  (    4,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000885
 Write     0.000290
 Sigma1    0.000000
 Sigma2    0.000125
 Sigma3    0.000381
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:39 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862631   Delta_E -2.380E+01   Delta_C  3.127E-04  
Iter  1  Root  1 = -76.073862700   Delta_E -6.836E-08   Delta_C  1.124E-04  
Iter  2  Root  1 = -76.073862704   Delta_E -4.425E-09   Delta_C  3.402E-05  
Iter  3  Root  1 = -76.073862705   Delta_E -4.230E-10   Delta_C  6.036E-06 c

* ROOT 1 CI total energy = -76.0738627046413

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862863   Delta_E -2.380E+01   Delta_C  1.348E-04  
Iter  1  Root  1 = -76.073862874   Delta_E -1.116E-08   Delta_C  5.199E-05  
Iter  2  Root  1 = -76.073862875   Delta_E -9.367E-10   Delta_C  1.523E-05  
Iter  3  Root  1 = -76.073862875   Delta_E -8.083E-11   Delta_C  2.397E-06 c

* ROOT 1 CI total energy = -76.0738628747787

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862900   Delta_E -2.380E+01   Delta_C  1.066E-04  
Iter  1  Root  1 = -76.073862905   Delta_E -5.797E-09   Delta_C  3.696E-05  
Iter  2  Root  1 = -76.073862906   Delta_E -4.709E-10   Delta_C  1.080E-05  
Iter  3  Root  1 = -76.073862906   Delta_E -4.481E-11   Delta_C  2.191E-06 c

* ROOT 1 CI total energy = -76.0738629058490

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862913   Delta_E -2.380E+01   Delta_C  9.846E-05  
Iter  1  Root  1 = -76.073862918   Delta_E -4.939E-09   Delta_C  3.423E-05  
Iter  2  Root  1 = -76.073862918   Delta_E -4.200E-10   Delta_C  1.002E-05  
Iter  3  Root  1 = -76.073862918   Delta_E -3.933E-11   Delta_C  2.125E-06  
Iter  4  Root  1 = -76.073862918   Delta_E -1.570E-12   Delta_C  3.680E-07 c

* ROOT 1 CI total energy = -76.0738629181999

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.073862919   Delta_E -2.380E+01   Delta_C  2.394E-05  
Iter  1  Root  1 = -76.073862919   Delta_E -2.862E-10   Delta_C  4.857E-06  
Iter  2  Root  1 = -76.073862919   Delta_E -9.521E-12   Delta_C  1.483E-06  
Iter  3  Root  1 = -76.073862919   Delta_E -7.816E-13   Delta_C  4.908E-07 c

* ROOT 1 CI total energy = -76.0738629189753

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

	Trace of one-pdm =  10.000000000001
	Trace of two-pdm =  45.000000000007

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

	*** Calculation Converged ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.073862918200

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:44 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          6 seconds =       0.10 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1310608972
  1.0     1.00782503  -0.0000000000   1.4824575110   1.0400157737
  1.0     1.00782503  -0.0000000000  -1.4824575110   1.0400157737

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.99972505)
    (2 1 3) (0.99972505)
Bends
    (3 2 1 3) (103.38561129)
Saving energy.
Energy written:  -76.0738629190
Last displacement done, resetting checkpoint prefix.

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


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

Cartesian geometry 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

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

 ** 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))
  )
Energies of displaced geometries. Check for precision!
Coordinate 0:  -76.0734617748 -76.0742322229
Coordinate 1:  -76.0738629009 -76.0738629190

Internal coordinate forces
 0.3358956635
 0.0000078848

******** 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  -0.0307803647
                      -0.0000000000   0.0244801353   0.0153901823
                      -0.0000000000  -0.0244801353   0.0153901823

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (1.00000000)
    (2 1 3) (1.00000000)
Bends
    (3 2 1 3) (103.10000000)
 
 ** 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 CASSCF energy before step       -76.0738650064

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   -1.54986918    0.33589566    0.04787896   -1.50199022
 2    1.68400424    0.00000788   -0.03381533    1.65018891
   MAX force:    0.3358956635   RMS force:    0.2375141015

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.017397814343  0.000887320267
    3  0.000266241621  0.000000244343
    4  0.000000100580  0.000000000000
    5  0.000000000000  0.000000000000
Convergence to displaced geometry took 5 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1302947357
  1.0   0.0000000000   1.4111967139   1.0339360043
  1.0   0.0000000000  -1.4111967139   1.0339360043

Geometry written to chkpt

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:44 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:44 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:45 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1000782851234

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

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.220216e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:45 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:45 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:45 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.5e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      9.1000782851
One-electron energy:         -41.6204383448
Two-electron energy:          17.6538627565
Frozen core energy:          -61.1538623570
Total electronic energy:     -85.1204379452
Total SCF energy:            -76.0203596601

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07518173

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.52e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.015300696   Delta_E -2.396E+01   Delta_C  4.074E-01  
Iter  1  Root  1 = -76.031351853   Delta_E -1.605E-02   Delta_C  3.369E-01  
Iter  2  Root  1 = -76.073821431   Delta_E -4.247E-02   Delta_C  6.125E-02  
Iter  3  Root  1 = -76.075132853   Delta_E -1.311E-03   Delta_C  1.100E-02  
Iter  4  Root  1 = -76.075180541   Delta_E -4.769E-05   Delta_C  1.678E-03  
Iter  5  Root  1 = -76.075181705   Delta_E -1.164E-06   Delta_C  2.852E-04  
Iter  6  Root  1 = -76.075181734   Delta_E -2.904E-08   Delta_C  3.802E-05  
Iter  7  Root  1 = -76.075181735   Delta_E -4.326E-10   Delta_C  4.548E-06  
Iter  8  Root  1 = -76.075181735   Delta_E -6.732E-12   Delta_C  5.070E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075181735   Delta_E -1.137E-13   Delta_C  6.203E-08 c

* ROOT 1 CI total energy = -76.0751817346528


The 20 most important determinants

    1    0.987982  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.077178  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.050082  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048611  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048611  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.030538  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.030538  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.029665  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.029665  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028961  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028443  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.027736  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024397  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024397  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.024214  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.024214  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.018831  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.018831  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016900  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015434  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001558
 Write     0.000416
 Sigma1    0.000000
 Sigma2    0.000176
 Sigma3    0.000548
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:45 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075660073   Delta_E -2.402E+01   Delta_C  3.343E-03  
Iter  1  Root  1 = -76.075668687   Delta_E -8.613E-06   Delta_C  1.126E-03  
Iter  2  Root  1 = -76.075669144   Delta_E -4.568E-07   Delta_C  2.668E-04  
Iter  3  Root  1 = -76.075669171   Delta_E -2.729E-08   Delta_C  7.635E-05 c

* ROOT 1 CI total energy = -76.0756691708585

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075690956   Delta_E -2.403E+01   Delta_C  2.293E-03  
Iter  1  Root  1 = -76.075694680   Delta_E -3.724E-06   Delta_C  8.169E-04  
Iter  2  Root  1 = -76.075694917   Delta_E -2.377E-07   Delta_C  2.362E-04  
Iter  3  Root  1 = -76.075694937   Delta_E -1.926E-08   Delta_C  3.568E-05 c

* ROOT 1 CI total energy = -76.0756949366402

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075697865   Delta_E -2.403E+01   Delta_C  1.245E-03  
Iter  1  Root  1 = -76.075698992   Delta_E -1.127E-06   Delta_C  4.924E-04  
Iter  2  Root  1 = -76.075699084   Delta_E -9.191E-08   Delta_C  1.397E-04  
Iter  3  Root  1 = -76.075699092   Delta_E -7.458E-09   Delta_C  2.634E-05 c

* ROOT 1 CI total energy = -76.0756990917336

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075699475   Delta_E -2.403E+01   Delta_C  1.916E-04  
Iter  1  Root  1 = -76.075699500   Delta_E -2.572E-08   Delta_C  7.054E-05  
Iter  2  Root  1 = -76.075699502   Delta_E -2.152E-09   Delta_C  2.194E-05  
Iter  3  Root  1 = -76.075699503   Delta_E -1.869E-10   Delta_C  4.128E-06 c

* ROOT 1 CI total energy = -76.0756995026302

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075699624   Delta_E -2.403E+01   Delta_C  1.923E-04  
Iter  1  Root  1 = -76.075699648   Delta_E -2.373E-08   Delta_C  7.863E-05  
Iter  2  Root  1 = -76.075699650   Delta_E -2.372E-09   Delta_C  2.031E-05  
Iter  3  Root  1 = -76.075699650   Delta_E -1.565E-10   Delta_C  4.765E-06  
Iter  4  Root  1 = -76.075699650   Delta_E -7.027E-12   Delta_C  7.214E-07 c

* ROOT 1 CI total energy = -76.0756996501721

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075699698   Delta_E -2.403E+01   Delta_C  6.321E-05  
Iter  1  Root  1 = -76.075699700   Delta_E -2.250E-09   Delta_C  1.973E-05  
Iter  2  Root  1 = -76.075699701   Delta_E -1.423E-10   Delta_C  5.586E-06  
Iter  3  Root  1 = -76.075699701   Delta_E -1.097E-11   Delta_C  1.274E-06 c

* ROOT 1 CI total energy = -76.0756997006355

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian

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 = -76.075699755   Delta_E -2.404E+01   Delta_C  6.986E-05  
Iter  1  Root  1 = -76.075699757   Delta_E -2.045E-09   Delta_C  1.645E-05  
Iter  2  Root  1 = -76.075699757   Delta_E -9.690E-11   Delta_C  4.632E-06  
Iter  3  Root  1 = -76.075699757   Delta_E -7.226E-12   Delta_C  8.350E-07 c

* ROOT 1 CI total energy = -76.0756997570363

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -8.723E-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 = -76.075699801   Delta_E -2.404E+01   Delta_C  7.588E-05  
Iter  1  Root  1 = -76.075699803   Delta_E -2.185E-09   Delta_C  1.640E-05  
Iter  2  Root  1 = -76.075699803   Delta_E -1.035E-10   Delta_C  3.857E-06  
Iter  3  Root  1 = -76.075699803   Delta_E -5.620E-12   Delta_C  7.769E-07 c

* ROOT 1 CI total energy = -76.0756998029059

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	... calculation continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -8.204E-20

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 = -76.075699812   Delta_E -2.404E+01   Delta_C  4.006E-05  
Iter  1  Root  1 = -76.075699812   Delta_E -6.145E-10   Delta_C  7.991E-06  
Iter  2  Root  1 = -76.075699812   Delta_E -2.400E-11   Delta_C  2.075E-06  
Iter  3  Root  1 = -76.075699812   Delta_E -1.691E-12   Delta_C  3.790E-07 c

* ROOT 1 CI total energy = -76.0756998121779

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

	Trace of one-pdm =  10.000000000000
	Trace of two-pdm =  45.000000000001

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

	*** Calculation Converged ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075699802906

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:55 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         10 seconds =       0.17 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1302947357
  1.0     1.00782503   0.0000000000   1.4111967139   1.0339360043
  1.0     1.00782503   0.0000000000  -1.4111967139   1.0339360043

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96810651)
    (2 1 3) (0.96810651)
Bends
    (3 2 1 3) (100.95505388)

  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
 -0.00500  0.00000  0.00000
  0.00500  0.00000  0.00000
  0.00000 -0.00500  0.00000
  0.00000  0.00500  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001602592410  0.000000814556
    3  0.000000301886  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1307383124
  1.0   0.0000000000   1.4165619564   1.0374559464
  1.0   0.0000000000  -1.4165619564   1.0374559464

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001602592410  0.000000820503
    3  0.000000301893  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1298509305
  1.0   0.0000000000   1.4058330664   1.0304142488
  1.0   0.0000000000  -1.4058330664   1.0304142488

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001059107417  0.000002588868
    3  0.000001423524  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1307250863
  1.0   0.0000000000   1.4086905399   1.0373509920
  1.0   0.0000000000  -1.4086905399   1.0373509920

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001059107417  0.000002586573
    3  0.000001423475  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1298637994
  1.0   0.0000000000   1.4136924731   1.0305163679
  1.0   0.0000000000  -1.4136924731   1.0305163679
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1307383
    2   0.0000000   1.4165620   1.0374559
    3   0.0000000  -1.4165620   1.0374559

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130738312437
        HYDROGEN      0.000000000000     1.416561956437     1.037455946419
        HYDROGEN      0.000000000000    -1.416561956437     1.037455946419


  -Rotational constants (cm-1) :
    A =   24.64304  B =   14.88360  C =    9.27924
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130738312437
        HYDROGEN      0.000000000000     1.416561956437     1.037455946419
        HYDROGEN      0.000000000000    -1.416561956437     1.037455946419


  -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    -0.130738312437
        HYDROGEN      0.000000000000     1.416561956437     1.037455946419


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130738312437
        HYDROGEN      0.000000000000     1.416561956437     1.037455946419
        HYDROGEN      0.000000000000    -1.416561956437     1.037455946419


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069183740515
        HYDROGEN      0.000000000000     0.749612359146     0.548998083685
        HYDROGEN      0.000000000000    -0.749612359146     0.548998083685


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130738312437
        HYDROGEN      0.000000000000     1.416561956437     1.037455946419
        HYDROGEN      0.000000000000    -1.416561956437     1.037455946419


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

    Nuclear Repulsion Energy (a.u.) =       9.067008953717

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9716313   0.0000000
    3   0.9716313   1.4992247   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.0670089537169

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.232559e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:56 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:57 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =      3e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.0670089537
One-electron energy:         -41.5795476716
Two-electron energy:          17.6380620246
Frozen core energy:          -61.1456454973
Total electronic energy:     -85.0871311442
Total SCF energy:            -76.0201221905

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07526077

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2.96e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020370973   Delta_E -2.394E+01   Delta_C  3.907E-01  
Iter  1  Root  1 = -76.040853659   Delta_E -2.048E-02   Delta_C  2.946E-01  
Iter  2  Root  1 = -76.074166017   Delta_E -3.331E-02   Delta_C  5.537E-02  
Iter  3  Root  1 = -76.075228253   Delta_E -1.062E-03   Delta_C  8.773E-03  
Iter  4  Root  1 = -76.075259837   Delta_E -3.158E-05   Delta_C  1.490E-03  
Iter  5  Root  1 = -76.075260749   Delta_E -9.116E-07   Delta_C  2.715E-04  
Iter  6  Root  1 = -76.075260775   Delta_E -2.581E-08   Delta_C  3.965E-05  
Iter  7  Root  1 = -76.075260775   Delta_E -4.804E-10   Delta_C  4.114E-06  
Iter  8  Root  1 = -76.075260775   Delta_E -5.727E-12   Delta_C  4.511E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075260775   Delta_E -8.527E-14   Delta_C  5.970E-08 c

* ROOT 1 CI total energy = -76.0752607749889


The 20 most important determinants

    1    0.987867  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.077589  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.050427  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048927  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048927  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030672  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030672  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029755  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029755  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.029013  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028681  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.027841  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024473  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   14    0.024473  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   15   -0.024454  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   16   -0.024454  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   17   -0.018918  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018918  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016974  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015468  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001558
 Write     0.000425
 Sigma1    0.000000
 Sigma2    0.000175
 Sigma3    0.000563
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:16:57 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075648011   Delta_E -2.400E+01   Delta_C  2.890E-03  
Iter  1  Root  1 = -76.075654423   Delta_E -6.413E-06   Delta_C  9.527E-04  
Iter  2  Root  1 = -76.075654761   Delta_E -3.374E-07   Delta_C  2.177E-04  
Iter  3  Root  1 = -76.075654779   Delta_E -1.824E-08   Delta_C  6.846E-05 c

* ROOT 1 CI total energy = -76.0756547790799

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075671340   Delta_E -2.400E+01   Delta_C  1.981E-03  
Iter  1  Root  1 = -76.075674112   Delta_E -2.772E-06   Delta_C  6.983E-04  
Iter  2  Root  1 = -76.075674288   Delta_E -1.756E-07   Delta_C  2.002E-04  
Iter  3  Root  1 = -76.075674302   Delta_E -1.401E-08   Delta_C  3.111E-05 c

* ROOT 1 CI total energy = -76.0756743018320

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075676455   Delta_E -2.400E+01   Delta_C  1.067E-03  
Iter  1  Root  1 = -76.075677286   Delta_E -8.306E-07   Delta_C  4.144E-04  
Iter  2  Root  1 = -76.075677352   Delta_E -6.624E-08   Delta_C  1.181E-04  
Iter  3  Root  1 = -76.075677357   Delta_E -5.369E-09   Delta_C  2.228E-05 c

* ROOT 1 CI total energy = -76.0756773574633

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075677606   Delta_E -2.400E+01   Delta_C  1.494E-04  
Iter  1  Root  1 = -76.075677622   Delta_E -1.533E-08   Delta_C  5.298E-05  
Iter  2  Root  1 = -76.075677623   Delta_E -1.228E-09   Delta_C  1.671E-05  
Iter  3  Root  1 = -76.075677623   Delta_E -1.084E-10   Delta_C  3.086E-06 c

* ROOT 1 CI total energy = -76.0756776229579

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075677708   Delta_E -2.401E+01   Delta_C  1.433E-04  
Iter  1  Root  1 = -76.075677721   Delta_E -1.373E-08   Delta_C  6.024E-05  
Iter  2  Root  1 = -76.075677723   Delta_E -1.412E-09   Delta_C  1.549E-05  
Iter  3  Root  1 = -76.075677723   Delta_E -9.230E-11   Delta_C  3.624E-06 c

* ROOT 1 CI total energy = -76.0756777229399

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075677756   Delta_E -2.401E+01   Delta_C  4.406E-05  
Iter  1  Root  1 = -76.075677757   Delta_E -1.150E-09   Delta_C  1.485E-05  
Iter  2  Root  1 = -76.075677758   Delta_E -8.238E-11   Delta_C  4.101E-06  
Iter  3  Root  1 = -76.075677758   Delta_E -5.972E-12   Delta_C  9.735E-07 c

* ROOT 1 CI total energy = -76.0756777575299

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075677798   Delta_E -2.401E+01   Delta_C  5.358E-05  
Iter  1  Root  1 = -76.075677799   Delta_E -1.189E-09   Delta_C  1.245E-05  
Iter  2  Root  1 = -76.075677799   Delta_E -5.627E-11   Delta_C  3.424E-06  
Iter  3  Root  1 = -76.075677799   Delta_E -3.933E-12   Delta_C  5.954E-07 c

* ROOT 1 CI total energy = -76.0756777988663

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

	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 ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -3.598E-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 = -76.075677833   Delta_E -2.402E+01   Delta_C  7.392E-05  
Iter  1  Root  1 = -76.075677836   Delta_E -2.048E-09   Delta_C  1.644E-05  
Iter  2  Root  1 = -76.075677836   Delta_E -1.040E-10   Delta_C  3.729E-06  
Iter  3  Root  1 = -76.075677836   Delta_E -5.151E-12   Delta_C  6.915E-07 c

* ROOT 1 CI total energy = -76.0756778356488

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

	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 ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -3.737E-20

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 = -76.075677840   Delta_E -2.402E+01   Delta_C  2.941E-05  
Iter  1  Root  1 = -76.075677840   Delta_E -3.440E-10   Delta_C  5.450E-06  
Iter  2  Root  1 = -76.075677840   Delta_E -1.110E-11   Delta_C  1.604E-06  
Iter  3  Root  1 = -76.075677840   Delta_E -1.037E-12   Delta_C  3.285E-07 c

* ROOT 1 CI total energy = -76.0756778401907

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075677835649

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:06 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         10 seconds =       0.17 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1307383124
  1.0     1.00782503   0.0000000000   1.4165619564   1.0374559464
  1.0     1.00782503   0.0000000000  -1.4165619564   1.0374559464

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.97163134)
    (2 1 3) (0.97163134)
Bends
    (3 2 1 3) (100.97733278)
Saving energy.
Energy written:  -76.0756778402

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1298509
    2   0.0000000   1.4058331   1.0304142
    3   0.0000000  -1.4058331   1.0304142

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129850930508
        HYDROGEN      0.000000000000     1.405833066354     1.030414248829
        HYDROGEN      0.000000000000    -1.405833066354     1.030414248829


  -Rotational constants (cm-1) :
    A =   24.98101  B =   15.11164  C =    9.41579
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129850930508
        HYDROGEN      0.000000000000     1.405833066354     1.030414248829
        HYDROGEN      0.000000000000    -1.405833066354     1.030414248829


  -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    -0.129850930508
        HYDROGEN      0.000000000000     1.405833066354     1.030414248829


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129850930508
        HYDROGEN      0.000000000000     1.405833066354     1.030414248829
        HYDROGEN      0.000000000000    -1.405833066354     1.030414248829


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068714158186
        HYDROGEN      0.000000000000     0.743934874606     0.545271777526
        HYDROGEN      0.000000000000    -0.743934874606     0.545271777526


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129850930508
        HYDROGEN      0.000000000000     1.405833066354     1.030414248829
        HYDROGEN      0.000000000000    -1.405833066354     1.030414248829


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

    Nuclear Repulsion Energy (a.u.) =       9.133389335741

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9645817   0.0000000
    3   0.9645817   1.4878697   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1333893357411

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.207878e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:07 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    2.1e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1333893357
One-electron energy:         -41.6812332578
Two-electron energy:          17.6682524252
Frozen core energy:          -61.1416820056
Total electronic energy:     -85.1546628381
Total SCF energy:            -76.0212735024

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07565103

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2.14e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075638818   Delta_E -2.407E+01   Delta_C  4.581E-03  
Iter  1  Root  1 = -76.075649984   Delta_E -1.117E-05   Delta_C  1.524E-03  
Iter  2  Root  1 = -76.075650984   Delta_E -1.001E-06   Delta_C  3.438E-04  
Iter  3  Root  1 = -76.075651027   Delta_E -4.279E-08   Delta_C  5.089E-05  
Iter  4  Root  1 = -76.075651028   Delta_E -8.427E-10   Delta_C  6.982E-06  
Iter  5  Root  1 = -76.075651028   Delta_E -1.678E-11   Delta_C  9.244E-07  
Iter  6  Root  1 = -76.075651028   Delta_E -3.624E-13   Delta_C  1.634E-07 c

* ROOT 1 CI total energy = -76.0756510279537


The 20 most important determinants

    1    0.988366  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076670  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049641  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048175  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048175  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030028  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030028  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029484  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029484  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028512  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.027789  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.027157  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024557  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024557  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023618  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023618  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018785  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018785  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016865  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015091  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000874
 Write     0.000288
 Sigma1    0.000000
 Sigma2    0.000124
 Sigma3    0.000394
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:08 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075673556   Delta_E -2.407E+01   Delta_C  7.756E-04  
Iter  1  Root  1 = -76.075674028   Delta_E -4.723E-07   Delta_C  2.673E-04  
Iter  2  Root  1 = -76.075674053   Delta_E -2.456E-08   Delta_C  5.209E-05  
Iter  3  Root  1 = -76.075674054   Delta_E -9.753E-10   Delta_C  1.539E-05 c

* ROOT 1 CI total energy = -76.0756740540137

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075675330   Delta_E -2.407E+01   Delta_C  5.172E-04  
Iter  1  Root  1 = -76.075675520   Delta_E -1.903E-07   Delta_C  1.852E-04  
Iter  2  Root  1 = -76.075675532   Delta_E -1.179E-08   Delta_C  5.222E-05  
Iter  3  Root  1 = -76.075675533   Delta_E -9.330E-10   Delta_C  7.905E-06 c

* ROOT 1 CI total energy = -76.0756755330235

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075675756   Delta_E -2.407E+01   Delta_C  3.318E-04  
Iter  1  Root  1 = -76.075675833   Delta_E -7.660E-08   Delta_C  1.315E-04  
Iter  2  Root  1 = -76.075675839   Delta_E -6.270E-09   Delta_C  3.572E-05  
Iter  3  Root  1 = -76.075675840   Delta_E -4.800E-10   Delta_C  6.931E-06 c

* ROOT 1 CI total energy = -76.0756758395543

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075675877   Delta_E -2.407E+01   Delta_C  7.095E-05  
Iter  1  Root  1 = -76.075675880   Delta_E -3.556E-09   Delta_C  2.743E-05  
Iter  2  Root  1 = -76.075675880   Delta_E -3.092E-10   Delta_C  7.950E-06  
Iter  3  Root  1 = -76.075675880   Delta_E -2.440E-11   Delta_C  1.621E-06 c

* ROOT 1 CI total energy = -76.0756758803906

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075675890   Delta_E -2.407E+01   Delta_C  6.385E-05  
Iter  1  Root  1 = -76.075675892   Delta_E -2.452E-09   Delta_C  2.373E-05  
Iter  2  Root  1 = -76.075675893   Delta_E -2.121E-10   Delta_C  6.293E-06  
Iter  3  Root  1 = -76.075675893   Delta_E -1.474E-11   Delta_C  1.476E-06  
Iter  4  Root  1 = -76.075675893   Delta_E -6.821E-13   Delta_C  2.308E-07 c

* ROOT 1 CI total energy = -76.0756758926697

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075675897   Delta_E -2.407E+01   Delta_C  2.537E-05  
Iter  1  Root  1 = -76.075675897   Delta_E -3.425E-10   Delta_C  7.381E-06  
Iter  2  Root  1 = -76.075675897   Delta_E -1.944E-11   Delta_C  2.129E-06  
Iter  3  Root  1 = -76.075675897   Delta_E -1.592E-12   Delta_C  4.741E-07 c

* ROOT 1 CI total energy = -76.0756758971070

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075675901   Delta_E -2.407E+01   Delta_C  2.123E-05  
Iter  1  Root  1 = -76.075675901   Delta_E -1.828E-10   Delta_C  4.629E-06  
Iter  2  Root  1 = -76.075675901   Delta_E -7.581E-12   Delta_C  1.337E-06  
Iter  3  Root  1 = -76.075675901   Delta_E -6.040E-13   Delta_C  2.496E-07 c

* ROOT 1 CI total energy = -76.0756759012463

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075675897107

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         11 seconds =       0.18 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1298509305
  1.0     1.00782503   0.0000000000   1.4058330664   1.0304142488
  1.0     1.00782503   0.0000000000  -1.4058330664   1.0304142488

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96458168)
    (2 1 3) (0.96458168)
Bends
    (3 2 1 3) (100.93277498)
Saving energy.
Energy written:  -76.0756759012

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1307251
    2   0.0000000   1.4086905   1.0373510
    3   0.0000000  -1.4086905   1.0373510

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130725086269
        HYDROGEN      0.000000000000     1.408690539874     1.037350991976
        HYDROGEN      0.000000000000    -1.408690539874     1.037350991976


  -Rotational constants (cm-1) :
    A =   24.64803  B =   15.05040  C =    9.34452
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130725086269
        HYDROGEN      0.000000000000     1.408690539874     1.037350991976
        HYDROGEN      0.000000000000    -1.408690539874     1.037350991976


  -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    -0.130725086269
        HYDROGEN      0.000000000000     1.408690539874     1.037350991976


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130725086269
        HYDROGEN      0.000000000000     1.408690539874     1.037350991976
        HYDROGEN      0.000000000000    -1.408690539874     1.037350991976


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.069176741527
        HYDROGEN      0.000000000000     0.745446984583     0.548942544181
        HYDROGEN      0.000000000000    -0.745446984583     0.548942544181


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.130725086269
        HYDROGEN      0.000000000000     1.408690539874     1.037350991976
        HYDROGEN      0.000000000000    -1.408690539874     1.037350991976


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

    Nuclear Repulsion Energy (a.u.) =       9.098225450783

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9683815   0.0000000
    3   0.9683815   1.4908940   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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Wed Mar 12 18:17:18 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.0982254507829

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.220664e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:18 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:19 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    4.5e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.0982254508
One-electron energy:         -41.6486552928
Two-electron energy:          17.6583356945
Frozen core energy:          -61.1287460346
Total electronic energy:     -85.1190656329
Total SCF energy:            -76.0208401821

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07566651

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 4.5e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075661835   Delta_E -2.405E+01   Delta_C  2.747E-03  
Iter  1  Root  1 = -76.075666084   Delta_E -4.249E-06   Delta_C  9.624E-04  
Iter  2  Root  1 = -76.075666489   Delta_E -4.049E-07   Delta_C  2.287E-04  
Iter  3  Root  1 = -76.075666508   Delta_E -1.941E-08   Delta_C  4.186E-05  
Iter  4  Root  1 = -76.075666509   Delta_E -5.595E-10   Delta_C  5.749E-06  
Iter  5  Root  1 = -76.075666509   Delta_E -1.157E-11   Delta_C  8.199E-07  
Iter  6  Root  1 = -76.075666509   Delta_E -2.700E-13   Delta_C  1.352E-07 c

* ROOT 1 CI total energy = -76.0756665090466


The 20 most important determinants

    1    0.988249  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.077166  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049810  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048430  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048430  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030095  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030095  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029655  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029655  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028617  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.027915  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.027192  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024665  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024665  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023765  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023765  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018949  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018949  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016946  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015052  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000873
 Write     0.000285
 Sigma1    0.000000
 Sigma2    0.000130
 Sigma3    0.000393
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:19 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075673659   Delta_E -2.405E+01   Delta_C  4.841E-04  
Iter  1  Root  1 = -76.075673841   Delta_E -1.815E-07   Delta_C  1.725E-04  
Iter  2  Root  1 = -76.075673850   Delta_E -9.937E-09   Delta_C  3.558E-05  
Iter  3  Root  1 = -76.075673851   Delta_E -4.534E-10   Delta_C  8.867E-06 c

* ROOT 1 CI total energy = -76.0756738509175

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075674345   Delta_E -2.404E+01   Delta_C  3.008E-04  
Iter  1  Root  1 = -76.075674409   Delta_E -6.406E-08   Delta_C  1.115E-04  
Iter  2  Root  1 = -76.075674413   Delta_E -4.234E-09   Delta_C  3.168E-05  
Iter  3  Root  1 = -76.075674413   Delta_E -3.417E-10   Delta_C  4.708E-06 c

* ROOT 1 CI total energy = -76.0756744133071

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075674508   Delta_E -2.405E+01   Delta_C  2.083E-04  
Iter  1  Root  1 = -76.075674536   Delta_E -2.806E-08   Delta_C  8.283E-05  
Iter  2  Root  1 = -76.075674538   Delta_E -2.406E-09   Delta_C  2.209E-05  
Iter  3  Root  1 = -76.075674538   Delta_E -1.820E-10   Delta_C  4.402E-06 c

* ROOT 1 CI total energy = -76.0756745382061

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075674558   Delta_E -2.404E+01   Delta_C  7.433E-05  
Iter  1  Root  1 = -76.075674561   Delta_E -3.624E-09   Delta_C  2.974E-05  
Iter  2  Root  1 = -76.075674561   Delta_E -3.403E-10   Delta_C  8.131E-06  
Iter  3  Root  1 = -76.075674562   Delta_E -2.548E-11   Delta_C  1.769E-06 c

* ROOT 1 CI total energy = -76.0756745615083

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075674564   Delta_E -2.404E+01   Delta_C  4.887E-05  
Iter  1  Root  1 = -76.075674565   Delta_E -1.337E-09   Delta_C  1.647E-05  
Iter  2  Root  1 = -76.075674565   Delta_E -1.006E-10   Delta_C  4.676E-06  
Iter  3  Root  1 = -76.075674565   Delta_E -8.193E-12   Delta_C  1.074E-06  
Iter  4  Root  1 = -76.075674565   Delta_E -3.730E-13   Delta_C  1.692E-07 c

* ROOT 1 CI total energy = -76.0756745654388

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075674566   Delta_E -2.404E+01   Delta_C  1.987E-05  
Iter  1  Root  1 = -76.075674566   Delta_E -1.991E-10   Delta_C  4.882E-06  
Iter  2  Root  1 = -76.075674566   Delta_E -8.331E-12   Delta_C  1.544E-06  
Iter  3  Root  1 = -76.075674566   Delta_E -8.598E-13   Delta_C  3.641E-07 c

* ROOT 1 CI total energy = -76.0756745661082

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075674565439

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:26 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          8 seconds =       0.13 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1307250863
  1.0     1.00782503   0.0000000000   1.4086905399   1.0373509920
  1.0     1.00782503   0.0000000000  -1.4086905399   1.0373509920

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96838146)
    (2 1 3) (0.96838146)
Bends
    (3 2 1 3) (100.66944259)
Saving energy.
Energy written:  -76.0756745661

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1298638
    2   0.0000000   1.4136925   1.0305164
    3   0.0000000  -1.4136925   1.0305164

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:27 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129863799373
        HYDROGEN      0.000000000000     1.413692473114     1.030516367946
        HYDROGEN      0.000000000000    -1.413692473114     1.030516367946


  -Rotational constants (cm-1) :
    A =   24.97606  B =   14.94408  C =    9.34977
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129863799373
        HYDROGEN      0.000000000000     1.413692473114     1.030516367946
        HYDROGEN      0.000000000000    -1.413692473114     1.030516367946


  -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    -0.129863799373
        HYDROGEN      0.000000000000     1.413692473114     1.030516367946


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129863799373
        HYDROGEN      0.000000000000     1.413692473114     1.030516367946
        HYDROGEN      0.000000000000    -1.413692473114     1.030516367946


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068720968097
        HYDROGEN      0.000000000000     0.748093893854     0.545325816639
        HYDROGEN      0.000000000000    -0.748093893854     0.545325816639


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.129863799373
        HYDROGEN      0.000000000000     1.413692473114     1.030516367946
        HYDROGEN      0.000000000000    -1.413692473114     1.030516367946


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

    Nuclear Repulsion Energy (a.u.) =       9.101937370898

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9678316   0.0000000
    3   0.9678316   1.4961878   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:27 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:27 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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Wed Mar 12 18:17:27 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:27 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1019373708976

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219780e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:27 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:27 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:30 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.9e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1019373709
One-electron energy:         -41.6516635349
Two-electron energy:          17.6591778119
Frozen core energy:          -61.1304807263
Total electronic energy:     -85.1229664493
Total SCF energy:            -76.0210290784

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07571741

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.91e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075716304   Delta_E -2.405E+01   Delta_C  1.214E-03  
Iter  1  Root  1 = -76.075717295   Delta_E -9.913E-07   Delta_C  5.188E-04  
Iter  2  Root  1 = -76.075717407   Delta_E -1.120E-07   Delta_C  1.321E-04  
Iter  3  Root  1 = -76.075717414   Delta_E -6.917E-09   Delta_C  3.439E-05  
Iter  4  Root  1 = -76.075717414   Delta_E -3.776E-10   Delta_C  4.508E-06  
Iter  5  Root  1 = -76.075717414   Delta_E -6.402E-12   Delta_C  6.686E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  6  Root  1 = -76.075717414   Delta_E -1.563E-13   Delta_C  9.215E-08 c

* ROOT 1 CI total energy = -76.0757174141668


The 20 most important determinants

    1    0.988268  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076936  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049867  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048382  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048382  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030155  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030155  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029618  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029618  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028581  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.027982  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.027225  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024573  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024573  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023808  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023808  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018896  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018896  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016944  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015096  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000868
 Write     0.000289
 Sigma1    0.000000
 Sigma2    0.000125
 Sigma3    0.000391
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:31 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075720318   Delta_E -2.405E+01   Delta_C  3.128E-04  
Iter  1  Root  1 = -76.075720383   Delta_E -6.505E-08   Delta_C  9.425E-05  
Iter  2  Root  1 = -76.075720387   Delta_E -3.079E-09   Delta_C  2.361E-05  
Iter  3  Root  1 = -76.075720387   Delta_E -1.928E-10   Delta_C  5.013E-06 c

* ROOT 1 CI total energy = -76.0757203867058

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075720564   Delta_E -2.405E+01   Delta_C  1.537E-04  
Iter  1  Root  1 = -76.075720577   Delta_E -1.361E-08   Delta_C  5.119E-05  
Iter  2  Root  1 = -76.075720578   Delta_E -8.437E-10   Delta_C  1.395E-05  
Iter  3  Root  1 = -76.075720578   Delta_E -6.475E-11   Delta_C  2.212E-06 c

* ROOT 1 CI total energy = -76.0757205782334

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075720598   Delta_E -2.405E+01   Delta_C  1.041E-04  
Iter  1  Root  1 = -76.075720603   Delta_E -5.138E-09   Delta_C  3.155E-05  
Iter  2  Root  1 = -76.075720603   Delta_E -3.232E-10   Delta_C  8.789E-06  
Iter  3  Root  1 = -76.075720603   Delta_E -2.778E-11   Delta_C  1.742E-06 c

* ROOT 1 CI total energy = -76.0757206031650

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075720609   Delta_E -2.405E+01   Delta_C  8.277E-05  
Iter  1  Root  1 = -76.075720612   Delta_E -3.307E-09   Delta_C  2.561E-05  
Iter  2  Root  1 = -76.075720612   Delta_E -2.253E-10   Delta_C  7.184E-06  
Iter  3  Root  1 = -76.075720612   Delta_E -1.906E-11   Delta_C  1.519E-06 c

* ROOT 1 CI total energy = -76.0757206122299

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075720613   Delta_E -2.405E+01   Delta_C  2.994E-05  
Iter  1  Root  1 = -76.075720613   Delta_E -4.244E-10   Delta_C  6.753E-06  
Iter  2  Root  1 = -76.075720613   Delta_E -1.661E-11   Delta_C  2.286E-06  
Iter  3  Root  1 = -76.075720613   Delta_E -1.933E-12   Delta_C  5.355E-07 c

* ROOT 1 CI total energy = -76.0757206131009

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075720612230

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:38 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         11 seconds =       0.18 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1298637994
  1.0     1.00782503   0.0000000000   1.4136924731   1.0305163679
  1.0     1.00782503   0.0000000000  -1.4136924731   1.0305163679

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96783156)
    (2 1 3) (0.96783156)
Bends
    (3 2 1 3) (101.24066517)
Saving energy.
Energy written:  -76.0757206131
Last displacement done, resetting checkpoint prefix.

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


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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1302947357
  1.0     1.00782503   0.0000000000   1.4111967139   1.0339360043
  1.0     1.00782503   0.0000000000  -1.4111967139   1.0339360043

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96810651)
    (2 1 3) (0.96810651)
Bends
    (3 2 1 3) (100.95505388)

 ** 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))
  )
Energies of displaced geometries. Check for precision!
Coordinate 0:  -76.0756778402 -76.0756759012
Coordinate 1:  -76.0756745661 -76.0757206131

Internal coordinate forces
-0.0008453301
 0.0200753091

******** 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  -0.1302947357
  1.0     1.00782503   0.0000000000   1.4111967139   1.0339360043
  1.0     1.00782503   0.0000000000  -1.4111967139   1.0339360043
                      -0.0000000000  -0.0000000000  -0.0039625041
                      -0.0000000000  -0.0015545855   0.0019812521
                      -0.0000000000   0.0015545855   0.0019812521

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96810651)
    (2 1 3) (0.96810651)
Bends
    (3 2 1 3) (100.95505388)
 
 ** 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 CASSCF energy before step       -76.0756998122

Taking geometry step number 2

BuB^t Determinant: 2.365695e+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   -1.50199022   -0.00084533   -0.00060623   -1.50259645
 2    1.65018891    0.02007531    0.02567258    1.67586149
   MAX force:    0.0200753091   RMS force:    0.0142079664

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.005450643033  0.000081536325
    3  0.000036963057  0.000000001440
    4  0.000000000431  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1281288001
  1.0   0.0000000000   1.4245569481   1.0167485193
  1.0   0.0000000000  -1.4245569481   1.0167485193

Geometry written to chkpt

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:39 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:39 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:39 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1056571282977

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

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219603e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:39 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:39 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:40 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.7e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      9.1056571283
One-electron energy:         -41.6583294884
Two-electron energy:          17.6644967875
Frozen core energy:          -61.1330957502
Total electronic energy:     -85.1269284511
Total SCF energy:            -76.0212713228

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07573965

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.71e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020896227   Delta_E -2.399E+01   Delta_C  3.961E-01  
Iter  1  Root  1 = -76.041492409   Delta_E -2.060E-02   Delta_C  2.978E-01  
Iter  2  Root  1 = -76.074703023   Delta_E -3.321E-02   Delta_C  5.453E-02  
Iter  3  Root  1 = -76.075711107   Delta_E -1.008E-03   Delta_C  8.280E-03  
Iter  4  Root  1 = -76.075738774   Delta_E -2.767E-05   Delta_C  1.460E-03  
Iter  5  Root  1 = -76.075739622   Delta_E -8.481E-07   Delta_C  2.667E-04  
Iter  6  Root  1 = -76.075739646   Delta_E -2.433E-08   Delta_C  3.906E-05  
Iter  7  Root  1 = -76.075739646   Delta_E -4.508E-10   Delta_C  3.969E-06  
Iter  8  Root  1 = -76.075739646   Delta_E -5.262E-12   Delta_C  4.302E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075739646   Delta_E -8.882E-14   Delta_C  5.529E-08 c

* ROOT 1 CI total energy = -76.0757396464998


The 20 most important determinants

    1   -0.988336  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076478  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049626  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.048085  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.048085  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030344  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030344  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029740  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029740  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028657  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028117  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.027001  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024313  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024313  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023772  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023772  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018908  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018908  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016973  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015108  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001562
 Write     0.000433
 Sigma1    0.000000
 Sigma2    0.000174
 Sigma3    0.000549
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:40 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075758259   Delta_E -2.405E+01   Delta_C  7.896E-04  
Iter  1  Root  1 = -76.075758671   Delta_E -4.117E-07   Delta_C  2.336E-04  
Iter  2  Root  1 = -76.075758690   Delta_E -1.885E-08   Delta_C  6.019E-05  
Iter  3  Root  1 = -76.075758691   Delta_E -1.252E-09   Delta_C  1.254E-05 c

* ROOT 1 CI total energy = -76.0757586909118

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075759784   Delta_E -2.405E+01   Delta_C  3.794E-04  
Iter  1  Root  1 = -76.075759865   Delta_E -8.118E-08   Delta_C  1.228E-04  
Iter  2  Root  1 = -76.075759870   Delta_E -4.835E-09   Delta_C  3.368E-05  
Iter  3  Root  1 = -76.075759871   Delta_E -3.770E-10   Delta_C  5.308E-06 c

* ROOT 1 CI total energy = -76.0757598706415

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075759984   Delta_E -2.405E+01   Delta_C  2.570E-04  
Iter  1  Root  1 = -76.075760014   Delta_E -3.082E-08   Delta_C  7.571E-05  
Iter  2  Root  1 = -76.075760016   Delta_E -1.853E-09   Delta_C  2.138E-05  
Iter  3  Root  1 = -76.075760016   Delta_E -1.641E-10   Delta_C  4.190E-06 c

* ROOT 1 CI total energy = -76.0757600164994

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760051   Delta_E -2.405E+01   Delta_C  1.962E-04  
Iter  1  Root  1 = -76.075760069   Delta_E -1.828E-08   Delta_C  5.936E-05  
Iter  2  Root  1 = -76.075760071   Delta_E -1.207E-09   Delta_C  1.681E-05  
Iter  3  Root  1 = -76.075760071   Delta_E -1.040E-10   Delta_C  3.503E-06 c

* ROOT 1 CI total energy = -76.0757600707834

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760075   Delta_E -2.405E+01   Delta_C  7.581E-05  
Iter  1  Root  1 = -76.075760078   Delta_E -2.695E-09   Delta_C  1.718E-05  
Iter  2  Root  1 = -76.075760078   Delta_E -1.073E-10   Delta_C  5.844E-06  
Iter  3  Root  1 = -76.075760078   Delta_E -1.259E-11   Delta_C  1.343E-06 c

* ROOT 1 CI total energy = -76.0757600779399

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760080   Delta_E -2.405E+01   Delta_C  1.269E-05  
Iter  1  Root  1 = -76.075760080   Delta_E -7.302E-11   Delta_C  3.198E-06  
Iter  2  Root  1 = -76.075760080   Delta_E -4.132E-12   Delta_C  8.748E-07  
Iter  3  Root  1 = -76.075760080   Delta_E -3.055E-13   Delta_C  2.440E-07 c

* ROOT 1 CI total energy = -76.0757600795818

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760081   Delta_E -2.405E+01   Delta_C  7.653E-06  
Iter  1  Root  1 = -76.075760081   Delta_E -2.253E-11   Delta_C  1.323E-06  
Iter  2  Root  1 = -76.075760081   Delta_E -6.644E-13   Delta_C  3.655E-07 c

* ROOT 1 CI total energy = -76.0757600807691

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075760079582

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:49 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         10 seconds =       0.17 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1281288001
  1.0     1.00782503   0.0000000000   1.4245569481   1.0167485193
  1.0     1.00782503   0.0000000000  -1.4245569481   1.0167485193

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96712214)
    (2 1 3) (0.96712214)
Bends
    (3 2 1 3) (102.42423088)

  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
 -0.00500  0.00000  0.00000
  0.00500  0.00000  0.00000
  0.00000 -0.00500  0.00000
  0.00000  0.00500  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001604739401  0.000000815381
    3  0.000000301447  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1285646738
  1.0   0.0000000000   1.4299723379   1.0202073348
  1.0   0.0000000000  -1.4299723379   1.0202073348

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001604739401  0.000000821341
    3  0.000000301453  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1276926957
  1.0   0.0000000000   1.4191431269   1.0132878724
  1.0   0.0000000000  -1.4191431269   1.0132878724

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001056553826  0.000002586766
    3  0.000001423725  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1285623071
  1.0   0.0000000000   1.4221031886   1.0201885549
  1.0   0.0000000000  -1.4221031886   1.0201885549

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001056553826  0.000002584464
    3  0.000001423672  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1276947231
  1.0   0.0000000000   1.4270002355   1.0133039604
  1.0   0.0000000000  -1.4270002355   1.0133039604
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1285647
    2   0.0000000   1.4299723   1.0202073
    3   0.0000000  -1.4299723   1.0202073

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

******************************************************************************
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128564673758
        HYDROGEN      0.000000000000     1.429972337946     1.020207334810
        HYDROGEN      0.000000000000    -1.429972337946     1.020207334810


  -Rotational constants (cm-1) :
    A =   25.48337  B =   14.60575  C =    9.28441
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128564673758
        HYDROGEN      0.000000000000     1.429972337946     1.020207334810
        HYDROGEN      0.000000000000    -1.429972337946     1.020207334810


  -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    -0.128564673758
        HYDROGEN      0.000000000000     1.429972337946     1.020207334810


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128564673758
        HYDROGEN      0.000000000000     1.429972337946     1.020207334810
        HYDROGEN      0.000000000000    -1.429972337946     1.020207334810


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068033500378
        HYDROGEN      0.000000000000     0.756708827941     0.539870510844
        HYDROGEN      0.000000000000    -0.756708827941     0.539870510844


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128564673758
        HYDROGEN      0.000000000000     1.429972337946     1.020207334810
        HYDROGEN      0.000000000000    -1.429972337946     1.020207334810


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

    Nuclear Repulsion Energy (a.u.) =       9.072536038731

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9706470   0.0000000
    3   0.9706470   1.5134177   0.0000000

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


******************************************************************************
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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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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** 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

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.0725360387311

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.231973e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
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user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:17:50 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:17:51 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =      3e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.0725360387
One-electron energy:         -41.6180527180
Two-electron energy:          17.6487680323
Frozen core energy:          -61.1241741299
Total electronic energy:     -85.0934588156
Total SCF energy:            -76.0209227768

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07572043

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 3.03e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020603514   Delta_E -2.397E+01   Delta_C  3.965E-01  
Iter  1  Root  1 = -76.041808194   Delta_E -2.120E-02   Delta_C  2.953E-01  
Iter  2  Root  1 = -76.074684434   Delta_E -3.288E-02   Delta_C  5.447E-02  
Iter  3  Root  1 = -76.075692817   Delta_E -1.008E-03   Delta_C  8.121E-03  
Iter  4  Root  1 = -76.075719557   Delta_E -2.674E-05   Delta_C  1.457E-03  
Iter  5  Root  1 = -76.075720408   Delta_E -8.515E-07   Delta_C  2.707E-04  
Iter  6  Root  1 = -76.075720433   Delta_E -2.507E-08   Delta_C  4.003E-05  
Iter  7  Root  1 = -76.075720434   Delta_E -4.755E-10   Delta_C  4.011E-06  
Iter  8  Root  1 = -76.075720434   Delta_E -5.407E-12   Delta_C  4.358E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075720434   Delta_E -9.592E-14   Delta_C  5.686E-08 c

* ROOT 1 CI total energy = -76.0757204337748


The 20 most important determinants

    1    0.988219  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076884  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049964  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048395  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048395  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030482  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030482  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029834  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029834  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028713  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028355  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.027101  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024368  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024368  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.024027  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.024027  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018999  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018999  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.017047  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015142  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001585
 Write     0.000409
 Sigma1    0.000000
 Sigma2    0.000173
 Sigma3    0.000549
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:17:51 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736358   Delta_E -2.402E+01   Delta_C  5.668E-04  
Iter  1  Root  1 = -76.075736564   Delta_E -2.058E-07   Delta_C  1.198E-04  
Iter  2  Root  1 = -76.075736569   Delta_E -5.223E-09   Delta_C  3.330E-05  
Iter  3  Root  1 = -76.075736570   Delta_E -3.895E-10   Delta_C  9.472E-06 c

* ROOT 1 CI total energy = -76.0757365695377

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737135   Delta_E -2.402E+01   Delta_C  2.719E-04  
Iter  1  Root  1 = -76.075737171   Delta_E -3.601E-08   Delta_C  5.697E-05  
Iter  2  Root  1 = -76.075737173   Delta_E -1.250E-09   Delta_C  1.405E-05  
Iter  3  Root  1 = -76.075737173   Delta_E -7.284E-11   Delta_C  3.824E-06 c

* ROOT 1 CI total energy = -76.0757371726519

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737206   Delta_E -2.402E+01   Delta_C  1.804E-04  
Iter  1  Root  1 = -76.075737219   Delta_E -1.249E-08   Delta_C  3.111E-05  
Iter  2  Root  1 = -76.075737219   Delta_E -3.318E-10   Delta_C  6.413E-06  
Iter  3  Root  1 = -76.075737219   Delta_E -1.282E-11   Delta_C  1.880E-06 c

* ROOT 1 CI total energy = -76.0757372190002

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737229   Delta_E -2.402E+01   Delta_C  5.107E-05  
Iter  1  Root  1 = -76.075737231   Delta_E -1.032E-09   Delta_C  8.902E-06  
Iter  2  Root  1 = -76.075737231   Delta_E -2.915E-11   Delta_C  1.725E-06 c

* ROOT 1 CI total energy = -76.0757372305407

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737232   Delta_E -2.402E+01   Delta_C  5.465E-05  
Iter  1  Root  1 = -76.075737233   Delta_E -1.191E-09   Delta_C  1.020E-05  
Iter  2  Root  1 = -76.075737233   Delta_E -4.090E-11   Delta_C  2.357E-06  
Iter  3  Root  1 = -76.075737233   Delta_E -1.940E-12   Delta_C  5.014E-07 c

* ROOT 1 CI total energy = -76.0757372332840

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737233   Delta_E -2.402E+01   Delta_C  7.408E-06  
Iter  1  Root  1 = -76.075737233   Delta_E -2.913E-11   Delta_C  1.653E-06  
Iter  2  Root  1 = -76.075737233   Delta_E -1.048E-12   Delta_C  5.496E-07  
Iter  3  Root  1 = -76.075737233   Delta_E -1.137E-13   Delta_C  1.422E-07 c

* ROOT 1 CI total energy = -76.0757372334424

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075737233284

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



******************************************************************************
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user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          9 seconds =       0.15 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1285646738
  1.0     1.00782503   0.0000000000   1.4299723379   1.0202073348
  1.0     1.00782503   0.0000000000  -1.4299723379   1.0202073348

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.97064697)
    (2 1 3) (0.97064697)
Bends
    (3 2 1 3) (102.44650978)
Saving energy.
Energy written:  -76.0757372334

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1276927
    2   0.0000000   1.4191431   1.0132879
    3   0.0000000  -1.4191431   1.0132879

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

******************************************************************************
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  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127692695687
        HYDROGEN      0.000000000000     1.419143126911     1.013287872433
        HYDROGEN      0.000000000000    -1.419143126911     1.013287872433


  -Rotational constants (cm-1) :
    A =   25.83259  B =   14.82951  C =    9.42117
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127692695687
        HYDROGEN      0.000000000000     1.419143126911     1.013287872433
        HYDROGEN      0.000000000000    -1.419143126911     1.013287872433


  -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    -0.127692695687
        HYDROGEN      0.000000000000     1.419143126911     1.013287872433


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127692695687
        HYDROGEN      0.000000000000     1.419143126911     1.013287872433
        HYDROGEN      0.000000000000    -1.419143126911     1.013287872433


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067572069421
        HYDROGEN      0.000000000000     0.750978255836     0.536208888779
        HYDROGEN      0.000000000000    -0.750978255836     0.536208888779


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127692695687
        HYDROGEN      0.000000000000     1.419143126911     1.013287872433
        HYDROGEN      0.000000000000    -1.419143126911     1.013287872433


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

    Nuclear Repulsion Energy (a.u.) =       9.139020561412

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9635973   0.0000000
    3   0.9635973   1.5019565   0.0000000

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


******************************************************************************
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user time   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1390205614122

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.207239e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
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user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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Wed Mar 12 18:18:00 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:00 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =        7      MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1390205614
One-electron energy:         -41.6875714630
Two-electron energy:          17.6674705834
Frozen core energy:          -61.1406181894
Total electronic energy:     -85.1607190689
Total SCF energy:            -76.0216985075

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07571192

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-08
RMS CI vector convergence = 1e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075699684   Delta_E -2.407E+01   Delta_C  4.588E-03  
Iter  1  Root  1 = -76.075710877   Delta_E -1.119E-05   Delta_C  1.525E-03  
Iter  2  Root  1 = -76.075711879   Delta_E -1.002E-06   Delta_C  3.470E-04  
Iter  3  Root  1 = -76.075711922   Delta_E -4.344E-08   Delta_C  5.049E-05  
Iter  4  Root  1 = -76.075711923   Delta_E -8.288E-10   Delta_C  7.061E-06  
Iter  5  Root  1 = -76.075711923   Delta_E -1.704E-11   Delta_C  9.333E-07  
Iter  6  Root  1 = -76.075711923   Delta_E -3.659E-13   Delta_C  1.646E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  7  Root  1 = -76.075711923   Delta_E -1.421E-14   Delta_C  2.148E-08 c

* ROOT 1 CI total energy = -76.0757119230030


The 20 most important determinants

    1    0.988499  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076102  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049289  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.047764  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.047764  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030310  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030310  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029639  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029639  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028588  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028003  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026673  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024196  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024196  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023568  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023568  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018791  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018791  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016898  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015095  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001077
 Write     0.000333
 Sigma1    0.000000
 Sigma2    0.000143
 Sigma3    0.000447
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:01 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075734467   Delta_E -2.407E+01   Delta_C  7.710E-04  
Iter  1  Root  1 = -76.075734935   Delta_E -4.686E-07   Delta_C  2.646E-04  
Iter  2  Root  1 = -76.075734959   Delta_E -2.417E-08   Delta_C  4.797E-05  
Iter  3  Root  1 = -76.075734960   Delta_E -8.065E-10   Delta_C  1.483E-05 c

* ROOT 1 CI total energy = -76.0757349602141

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736252   Delta_E -2.408E+01   Delta_C  5.121E-04  
Iter  1  Root  1 = -76.075736439   Delta_E -1.871E-07   Delta_C  1.822E-04  
Iter  2  Root  1 = -76.075736450   Delta_E -1.137E-08   Delta_C  5.080E-05  
Iter  3  Root  1 = -76.075736451   Delta_E -8.879E-10   Delta_C  7.822E-06 c

* ROOT 1 CI total energy = -76.0757364513866

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736683   Delta_E -2.408E+01   Delta_C  3.423E-04  
Iter  1  Root  1 = -76.075736765   Delta_E -8.183E-08   Delta_C  1.341E-04  
Iter  2  Root  1 = -76.075736771   Delta_E -6.506E-09   Delta_C  3.634E-05  
Iter  3  Root  1 = -76.075736772   Delta_E -4.961E-10   Delta_C  7.020E-06 c

* ROOT 1 CI total energy = -76.0757367718464

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736809   Delta_E -2.408E+01   Delta_C  7.105E-05  
Iter  1  Root  1 = -76.075736812   Delta_E -3.592E-09   Delta_C  2.706E-05  
Iter  2  Root  1 = -76.075736813   Delta_E -3.013E-10   Delta_C  7.876E-06  
Iter  3  Root  1 = -76.075736813   Delta_E -2.391E-11   Delta_C  1.595E-06 c

* ROOT 1 CI total energy = -76.0757368127823

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736822   Delta_E -2.408E+01   Delta_C  6.300E-05  
Iter  1  Root  1 = -76.075736825   Delta_E -2.429E-09   Delta_C  2.327E-05  
Iter  2  Root  1 = -76.075736825   Delta_E -2.044E-10   Delta_C  6.184E-06  
Iter  3  Root  1 = -76.075736825   Delta_E -1.419E-11   Delta_C  1.451E-06  
Iter  4  Root  1 = -76.075736825   Delta_E -6.608E-13   Delta_C  2.230E-07 c

* ROOT 1 CI total energy = -76.0757368248228

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736829   Delta_E -2.408E+01   Delta_C  2.326E-05  
Iter  1  Root  1 = -76.075736829   Delta_E -2.932E-10   Delta_C  6.746E-06  
Iter  2  Root  1 = -76.075736829   Delta_E -1.623E-11   Delta_C  1.942E-06  
Iter  3  Root  1 = -76.075736829   Delta_E -1.322E-12   Delta_C  4.368E-07 c

* ROOT 1 CI total energy = -76.0757368288778

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736833   Delta_E -2.408E+01   Delta_C  2.066E-05  
Iter  1  Root  1 = -76.075736833   Delta_E -1.741E-10   Delta_C  4.449E-06  
Iter  2  Root  1 = -76.075736833   Delta_E -6.981E-12   Delta_C  1.289E-06  
Iter  3  Root  1 = -76.075736833   Delta_E -5.578E-13   Delta_C  2.407E-07 c

* ROOT 1 CI total energy = -76.0757368329401

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075736828878

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



******************************************************************************
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Wed Mar 12 18:18:11 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         11 seconds =       0.18 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276926957
  1.0     1.00782503   0.0000000000   1.4191431269   1.0132878724
  1.0     1.00782503   0.0000000000  -1.4191431269   1.0132878724

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96359732)
    (2 1 3) (0.96359732)
Bends
    (3 2 1 3) (102.40195198)
Saving energy.
Energy written:  -76.0757368329

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1285623
    2   0.0000000   1.4221032   1.0201886
    3   0.0000000  -1.4221032   1.0201886

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

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


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128562307144
        HYDROGEN      0.000000000000     1.422103188610     1.020188554870
        HYDROGEN      0.000000000000    -1.422103188610     1.020188554870


  -Rotational constants (cm-1) :
    A =   25.48431  B =   14.76784  C =    9.34976
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128562307144
        HYDROGEN      0.000000000000     1.422103188610     1.020188554870
        HYDROGEN      0.000000000000    -1.422103188610     1.020188554870


  -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    -0.128562307144
        HYDROGEN      0.000000000000     1.422103188610     1.020188554870


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128562307144
        HYDROGEN      0.000000000000     1.422103188610     1.020188554870
        HYDROGEN      0.000000000000    -1.422103188610     1.020188554870


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068032248019
        HYDROGEN      0.000000000000     0.752544653143     0.539860572927
        HYDROGEN      0.000000000000    -0.752544653143     0.539860572927


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128562307144
        HYDROGEN      0.000000000000     1.422103188610     1.020188554870
        HYDROGEN      0.000000000000    -1.422103188610     1.020188554870


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

    Nuclear Repulsion Energy (a.u.) =       9.103774499770

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9673971   0.0000000
    3   0.9673971   1.5050893   0.0000000

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


******************************************************************************
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Wed Mar 12 18:18:12 2008

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

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

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


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1037744997701

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219990e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
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user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:12 2008


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

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



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


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    4.1e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1037744998
One-electron energy:         -41.6545836200
Two-electron energy:          17.6574796990
Frozen core energy:          -61.1279632870
Total electronic energy:     -85.1250672080
Total SCF energy:            -76.0212927083

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07574933

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 4.12e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075744665   Delta_E -2.405E+01   Delta_C  2.745E-03  
Iter  1  Root  1 = -76.075748903   Delta_E -4.238E-06   Delta_C  9.607E-04  
Iter  2  Root  1 = -76.075749306   Delta_E -4.031E-07   Delta_C  2.292E-04  
Iter  3  Root  1 = -76.075749326   Delta_E -1.947E-08   Delta_C  4.133E-05  
Iter  4  Root  1 = -76.075749326   Delta_E -5.446E-10   Delta_C  5.731E-06  
Iter  5  Root  1 = -76.075749326   Delta_E -1.144E-11   Delta_C  8.153E-07  
Iter  6  Root  1 = -76.075749326   Delta_E -2.629E-13   Delta_C  1.335E-07 c

* ROOT 1 CI total energy = -76.0757493261287


The 20 most important determinants

    1    0.988384  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076592  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049452  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048015  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048015  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030377  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030377  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029812  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029812  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028695  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028132  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026705  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024301  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024301  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023714  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023714  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018956  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018956  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016981  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015056  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000876
 Write     0.000292
 Sigma1    0.000000
 Sigma2    0.000125
 Sigma3    0.000396
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:13 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075756473   Delta_E -2.405E+01   Delta_C  4.871E-04  
Iter  1  Root  1 = -76.075756657   Delta_E -1.835E-07   Delta_C  1.718E-04  
Iter  2  Root  1 = -76.075756667   Delta_E -9.860E-09   Delta_C  3.314E-05  
Iter  3  Root  1 = -76.075756667   Delta_E -3.866E-10   Delta_C  8.625E-06 c

* ROOT 1 CI total energy = -76.0757566669782

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757165   Delta_E -2.405E+01   Delta_C  3.009E-04  
Iter  1  Root  1 = -76.075757229   Delta_E -6.423E-08   Delta_C  1.106E-04  
Iter  2  Root  1 = -76.075757233   Delta_E -4.137E-09   Delta_C  3.107E-05  
Iter  3  Root  1 = -76.075757233   Delta_E -3.303E-10   Delta_C  4.666E-06 c

* ROOT 1 CI total energy = -76.0757572332410

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757329   Delta_E -2.405E+01   Delta_C  2.130E-04  
Iter  1  Root  1 = -76.075757359   Delta_E -2.961E-08   Delta_C  8.384E-05  
Iter  2  Root  1 = -76.075757361   Delta_E -2.464E-09   Delta_C  2.235E-05  
Iter  3  Root  1 = -76.075757361   Delta_E -1.863E-10   Delta_C  4.421E-06 c

* ROOT 1 CI total energy = -76.0757573614936

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757380   Delta_E -2.405E+01   Delta_C  7.208E-05  
Iter  1  Root  1 = -76.075757384   Delta_E -3.479E-09   Delta_C  2.860E-05  
Iter  2  Root  1 = -76.075757384   Delta_E -3.168E-10   Delta_C  7.878E-06  
Iter  3  Root  1 = -76.075757384   Delta_E -2.392E-11   Delta_C  1.695E-06 c

* ROOT 1 CI total energy = -76.0757573841884

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757387   Delta_E -2.405E+01   Delta_C  4.682E-05  
Iter  1  Root  1 = -76.075757388   Delta_E -1.248E-09   Delta_C  1.574E-05  
Iter  2  Root  1 = -76.075757388   Delta_E -9.234E-11   Delta_C  4.460E-06  
Iter  3  Root  1 = -76.075757388   Delta_E -7.415E-12   Delta_C  1.025E-06  
Iter  4  Root  1 = -76.075757388   Delta_E -3.340E-13   Delta_C  1.588E-07 c

* ROOT 1 CI total energy = -76.0757573879484

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757388   Delta_E -2.405E+01   Delta_C  1.835E-05  
Iter  1  Root  1 = -76.075757389   Delta_E -1.726E-10   Delta_C  4.546E-06  
Iter  2  Root  1 = -76.075757389   Delta_E -7.230E-12   Delta_C  1.420E-06  
Iter  3  Root  1 = -76.075757389   Delta_E -7.248E-13   Delta_C  3.357E-07 c

* ROOT 1 CI total energy = -76.0757573886003

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075757387948

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:20 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          8 seconds =       0.13 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1285623071
  1.0     1.00782503   0.0000000000   1.4221031886   1.0201885549
  1.0     1.00782503   0.0000000000  -1.4221031886   1.0201885549

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96739709)
    (2 1 3) (0.96739709)
Bends
    (3 2 1 3) (102.13861959)
Saving energy.
Energy written:  -76.0757573886

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1276947
    2   0.0000000   1.4270002   1.0133040
    3   0.0000000  -1.4270002   1.0133040

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:21 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127694723065
        HYDROGEN      0.000000000000     1.427000235452     1.013303960411
        HYDROGEN      0.000000000000    -1.427000235452     1.013303960411


  -Rotational constants (cm-1) :
    A =   25.83177  B =   14.66665  C =    9.35507
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127694723065
        HYDROGEN      0.000000000000     1.427000235452     1.013303960411
        HYDROGEN      0.000000000000    -1.427000235452     1.013303960411


  -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    -0.127694723065
        HYDROGEN      0.000000000000     1.427000235452     1.013303960411


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127694723065
        HYDROGEN      0.000000000000     1.427000235452     1.013303960411
        HYDROGEN      0.000000000000    -1.427000235452     1.013303960411


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067573142263
        HYDROGEN      0.000000000000     0.755136058919     0.536217402171
        HYDROGEN      0.000000000000    -0.755136058919     0.536217402171


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127694723065
        HYDROGEN      0.000000000000     1.427000235452     1.013303960411
        HYDROGEN      0.000000000000    -1.427000235452     1.013303960411


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

    Nuclear Repulsion Energy (a.u.) =       9.107545826036

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9668472   0.0000000
    3   0.9668472   1.5102721   0.0000000

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


******************************************************************************
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Wed Mar 12 18:18:21 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:21 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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Wed Mar 12 18:18:21 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:21 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1075458260361

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219227e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:21 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:21 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:22 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =      2e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1075458260
One-electron energy:         -41.6577833134
Two-electron energy:          17.6584618897
Frozen core energy:          -61.1296558598
Total electronic energy:     -85.1289772835
Total SCF energy:            -76.0214314575

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07575525

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075754163   Delta_E -2.405E+01   Delta_C  1.206E-03  
Iter  1  Root  1 = -76.075755139   Delta_E -9.766E-07   Delta_C  5.091E-04  
Iter  2  Root  1 = -76.075755246   Delta_E -1.067E-07   Delta_C  1.297E-04  
Iter  3  Root  1 = -76.075755253   Delta_E -6.609E-09   Delta_C  3.349E-05  
Iter  4  Root  1 = -76.075755253   Delta_E -3.572E-10   Delta_C  4.390E-06  
Iter  5  Root  1 = -76.075755253   Delta_E -6.114E-12   Delta_C  6.521E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  6  Root  1 = -76.075755253   Delta_E -1.492E-13   Delta_C  8.934E-08 c

* ROOT 1 CI total energy = -76.0757552529951


The 20 most important determinants

    1    0.988401  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076365  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049512  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.047968  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.047968  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030440  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030440  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029776  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029776  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028661  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028200  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026737  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024212  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024212  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023756  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023756  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018903  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018903  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016977  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015101  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000876
 Write     0.000291
 Sigma1    0.000000
 Sigma2    0.000128
 Sigma3    0.000388
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:22 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075758111   Delta_E -2.405E+01   Delta_C  3.208E-04  
Iter  1  Root  1 = -76.075758180   Delta_E -6.828E-08   Delta_C  9.653E-05  
Iter  2  Root  1 = -76.075758183   Delta_E -3.178E-09   Delta_C  2.335E-05  
Iter  3  Root  1 = -76.075758183   Delta_E -1.875E-10   Delta_C  4.921E-06 c

* ROOT 1 CI total energy = -76.0757581829216

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075758361   Delta_E -2.405E+01   Delta_C  1.575E-04  
Iter  1  Root  1 = -76.075758376   Delta_E -1.447E-08   Delta_C  5.239E-05  
Iter  2  Root  1 = -76.075758376   Delta_E -8.770E-10   Delta_C  1.415E-05  
Iter  3  Root  1 = -76.075758376   Delta_E -6.695E-11   Delta_C  2.260E-06 c

* ROOT 1 CI total energy = -76.0757583764519

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075758395   Delta_E -2.405E+01   Delta_C  1.021E-04  
Iter  1  Root  1 = -76.075758400   Delta_E -5.023E-09   Delta_C  3.121E-05  
Iter  2  Root  1 = -76.075758400   Delta_E -3.168E-10   Delta_C  8.634E-06  
Iter  3  Root  1 = -76.075758401   Delta_E -2.685E-11   Delta_C  1.724E-06 c

* ROOT 1 CI total energy = -76.0757584005034

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075758406   Delta_E -2.405E+01   Delta_C  7.469E-05  
Iter  1  Root  1 = -76.075758409   Delta_E -2.756E-09   Delta_C  2.350E-05  
Iter  2  Root  1 = -76.075758409   Delta_E -1.916E-10   Delta_C  6.563E-06  
Iter  3  Root  1 = -76.075758409   Delta_E -1.596E-11   Delta_C  1.406E-06 c

* ROOT 1 CI total energy = -76.0757584087872

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075758409   Delta_E -2.405E+01   Delta_C  3.060E-05  
Iter  1  Root  1 = -76.075758410   Delta_E -4.493E-10   Delta_C  7.234E-06  
Iter  2  Root  1 = -76.075758410   Delta_E -1.898E-11   Delta_C  2.418E-06  
Iter  3  Root  1 = -76.075758410   Delta_E -2.160E-12   Delta_C  5.426E-07 c

* ROOT 1 CI total energy = -76.0757584096786

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075758408787

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



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

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          8 seconds =       0.13 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276947231
  1.0     1.00782503   0.0000000000   1.4270002355   1.0133039604
  1.0     1.00782503   0.0000000000  -1.4270002355   1.0133039604

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96684719)
    (2 1 3) (0.96684719)
Bends
    (3 2 1 3) (102.70984217)
Saving energy.
Energy written:  -76.0757584097
Last displacement done, resetting checkpoint prefix.

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


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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1281288001
  1.0     1.00782503   0.0000000000   1.4245569481   1.0167485193
  1.0     1.00782503   0.0000000000  -1.4245569481   1.0167485193

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96712214)
    (2 1 3) (0.96712214)
Bends
    (3 2 1 3) (102.42423088)

 ** 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))
  )
Energies of displaced geometries. Check for precision!
Coordinate 0:  -76.0757372334 -76.0757368329
Coordinate 1:  -76.0757573886 -76.0757584097

Internal coordinate forces
-0.0001746088
 0.0004451640

******** 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  -0.1281288001
  1.0     1.00782503   0.0000000000   1.4245569481   1.0167485193
  1.0     1.00782503   0.0000000000  -1.4245569481   1.0167485193
                      -0.0000000000  -0.0000000000  -0.0000744947
                      -0.0000000000  -0.0000452906   0.0000372474
                      -0.0000000000   0.0000452906   0.0000372474

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96712214)
    (2 1 3) (0.96712214)
Bends
    (3 2 1 3) (102.42423088)
 
 ** 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 CASSCF energy before step       -76.0757600808

Taking geometry step number 3

BuB^t Determinant: 2.370514e+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   -1.50259645   -0.00017461   -0.00003619   -1.50263264
 2    1.67586149    0.00044516    0.00058635    1.67644784
   MAX force:    0.0004451640   RMS force:    0.0003381266

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000124975724  0.000000041809
    3  0.000000018972  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1280810797
  1.0   0.0000000000   1.4248832099   1.0163698408
  1.0   0.0000000000  -1.4248832099   1.0163698408

Geometry written to chkpt

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:30 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:30 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1056377065482

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

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219648e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
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Wed Mar 12 18:18:30 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:30 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:30 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.7e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      9.1056377065
One-electron energy:         -41.6577896449
Two-electron energy:          17.6620139572
Frozen core energy:          -61.1312031809
Total electronic energy:     -85.1269788687
Total SCF energy:            -76.0213411621

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07576010

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.75e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020643586   Delta_E -2.400E+01   Delta_C  3.976E-01  
Iter  1  Root  1 = -76.040979109   Delta_E -2.034E-02   Delta_C  3.004E-01  
Iter  2  Root  1 = -76.074718923   Delta_E -3.374E-02   Delta_C  5.471E-02  
Iter  3  Root  1 = -76.075732248   Delta_E -1.013E-03   Delta_C  8.177E-03  
Iter  4  Root  1 = -76.075759221   Delta_E -2.697E-05   Delta_C  1.464E-03  
Iter  5  Root  1 = -76.075760074   Delta_E -8.534E-07   Delta_C  2.676E-04  
Iter  6  Root  1 = -76.075760099   Delta_E -2.446E-08   Delta_C  3.928E-05  
Iter  7  Root  1 = -76.075760099   Delta_E -4.539E-10   Delta_C  3.979E-06  
Iter  8  Root  1 = -76.075760099   Delta_E -5.269E-12   Delta_C  4.313E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075760099   Delta_E -8.882E-14   Delta_C  5.491E-08 c

* ROOT 1 CI total energy = -76.0757600993236


The 20 most important determinants

    1    0.988365  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076467  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049394  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.047945  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.047945  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.030459  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.030459  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.029859  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.029859  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028778  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028196  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026741  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024215  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024215  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023731  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023731  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.018956  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.018956  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016979  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015097  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001564
 Write     0.000417
 Sigma1    0.000000
 Sigma2    0.000173
 Sigma3    0.000559
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:30 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760109   Delta_E -2.405E+01   Delta_C  1.745E-05  
Iter  1  Root  1 = -76.075760110   Delta_E -2.016E-10   Delta_C  5.118E-06  
Iter  2  Root  1 = -76.075760110   Delta_E -9.251E-12   Delta_C  1.409E-06  
Iter  3  Root  1 = -76.075760110   Delta_E -6.821E-13   Delta_C  2.829E-07 c

* ROOT 1 CI total energy = -76.0757601095524

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760111   Delta_E -2.405E+01   Delta_C  1.016E-05  
Iter  1  Root  1 = -76.075760111   Delta_E -5.193E-11   Delta_C  3.049E-06  
Iter  2  Root  1 = -76.075760111   Delta_E -3.098E-12   Delta_C  8.160E-07  
Iter  3  Root  1 = -76.075760111   Delta_E -2.203E-13   Delta_C  1.234E-07 c

* ROOT 1 CI total energy = -76.0757601105796

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760111   Delta_E -2.405E+01   Delta_C  9.722E-06  
Iter  1  Root  1 = -76.075760111   Delta_E -4.123E-11   Delta_C  2.851E-06  
Iter  2  Root  1 = -76.075760111   Delta_E -2.771E-12   Delta_C  7.305E-07  
Iter  3  Root  1 = -76.075760111   Delta_E -1.847E-13   Delta_C  1.276E-07 c

* ROOT 1 CI total energy = -76.0757601111939

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075760110580

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:35 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          5 seconds =       0.08 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1280810797
  1.0     1.00782503   0.0000000000   1.4248832099   1.0163698408
  1.0     1.00782503   0.0000000000  -1.4248832099   1.0163698408

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96711541)
    (2 1 3) (0.96711541)
Bends
    (3 2 1 3) (102.45788562)

  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
 -0.00500  0.00000  0.00000
  0.00500  0.00000  0.00000
  0.00000 -0.00500  0.00000
  0.00000  0.00500  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001604788559  0.000000815387
    3  0.000000301437  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1285167756
  1.0   0.0000000000   1.4302997418   1.0198272454
  1.0   0.0000000000  -1.4302997418   1.0198272454

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001604788559  0.000000821346
    3  0.000000301443  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1276451531
  1.0   0.0000000000   1.4194682461   1.0129106044
  1.0   0.0000000000  -1.4194682461   1.0129106044

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001056512818  0.000002586752
    3  0.000001423751  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1285146646
  1.0   0.0000000000   1.4224306081   1.0198104943
  1.0   0.0000000000  -1.4224306081   1.0198104943

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001056512818  0.000002584450
    3  0.000001423698  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1276469252
  1.0   0.0000000000   1.4273253382   1.0129246668
  1.0   0.0000000000  -1.4273253382   1.0129246668
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1285168
    2   0.0000000   1.4302997   1.0198272
    3   0.0000000  -1.4302997   1.0198272

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516775581
        HYDROGEN      0.000000000000     1.430299741838     1.019827245402
        HYDROGEN      0.000000000000    -1.430299741838     1.019827245402


  -Rotational constants (cm-1) :
    A =   25.50237  B =   14.59906  C =    9.28422
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516775581
        HYDROGEN      0.000000000000     1.430299741838     1.019827245402
        HYDROGEN      0.000000000000    -1.430299741838     1.019827245402


  -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    -0.128516775581
        HYDROGEN      0.000000000000     1.430299741838     1.019827245402


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516775581
        HYDROGEN      0.000000000000     1.430299741838     1.019827245402
        HYDROGEN      0.000000000000    -1.430299741838     1.019827245402


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068008153753
        HYDROGEN      0.000000000000     0.756882082631     0.539669376177
        HYDROGEN      0.000000000000    -0.756882082631     0.539669376177


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516775581
        HYDROGEN      0.000000000000     1.430299741838     1.019827245402
        HYDROGEN      0.000000000000    -1.430299741838     1.019827245402


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

    Nuclear Repulsion Energy (a.u.) =       9.072516503506

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9706402   0.0000000
    3   0.9706402   1.5137642   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.0725165035062

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.232018e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:36 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.3e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.0725165035
One-electron energy:         -41.6184147552
Two-electron energy:          17.6461512331
Frozen core energy:          -61.1212351510
Total electronic energy:     -85.0934986731
Total SCF energy:            -76.0209821696

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07572923

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.29e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020439364   Delta_E -2.397E+01   Delta_C  3.974E-01  
Iter  1  Root  1 = -76.041527181   Delta_E -2.109E-02   Delta_C  2.968E-01  
Iter  2  Root  1 = -76.074690756   Delta_E -3.316E-02   Delta_C  5.457E-02  
Iter  3  Root  1 = -76.075701866   Delta_E -1.011E-03   Delta_C  8.088E-03  
Iter  4  Root  1 = -76.075728356   Delta_E -2.649E-05   Delta_C  1.460E-03  
Iter  5  Root  1 = -76.075729209   Delta_E -8.528E-07   Delta_C  2.697E-04  
Iter  6  Root  1 = -76.075729234   Delta_E -2.489E-08   Delta_C  3.983E-05  
Iter  7  Root  1 = -76.075729234   Delta_E -4.680E-10   Delta_C  4.017E-06  
Iter  8  Root  1 = -76.075729234   Delta_E -5.407E-12   Delta_C  4.368E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075729234   Delta_E -7.816E-14   Delta_C  5.629E-08 c

* ROOT 1 CI total energy = -76.0757292344224


The 20 most important determinants

    1    0.988249  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076871  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049727  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048253  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048253  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030599  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030599  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029956  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029956  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028834  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028435  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026834  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024269  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024269  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023984  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023984  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.019048  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.019048  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.017052  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015131  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001561
 Write     0.000419
 Sigma1    0.000000
 Sigma2    0.000181
 Sigma3    0.000580
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:37 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736160   Delta_E -2.403E+01   Delta_C  4.771E-04  
Iter  1  Root  1 = -76.075736337   Delta_E -1.772E-07   Delta_C  1.696E-04  
Iter  2  Root  1 = -76.075736347   Delta_E -9.651E-09   Delta_C  3.433E-05  
Iter  3  Root  1 = -76.075736347   Delta_E -4.228E-10   Delta_C  8.696E-06 c

* ROOT 1 CI total energy = -76.0757363469776

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736825   Delta_E -2.403E+01   Delta_C  3.003E-04  
Iter  1  Root  1 = -76.075736889   Delta_E -6.417E-08   Delta_C  1.111E-04  
Iter  2  Root  1 = -76.075736894   Delta_E -4.232E-09   Delta_C  3.157E-05  
Iter  3  Root  1 = -76.075736894   Delta_E -3.421E-10   Delta_C  4.696E-06 c

* ROOT 1 CI total energy = -76.0757368938607

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736983   Delta_E -2.403E+01   Delta_C  2.072E-04  
Iter  1  Root  1 = -76.075737012   Delta_E -2.831E-08   Delta_C  8.269E-05  
Iter  2  Root  1 = -76.075737014   Delta_E -2.426E-09   Delta_C  2.216E-05  
Iter  3  Root  1 = -76.075737014   Delta_E -1.841E-10   Delta_C  4.358E-06 c

* ROOT 1 CI total energy = -76.0757370143939

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737033   Delta_E -2.403E+01   Delta_C  6.611E-05  
Iter  1  Root  1 = -76.075737035   Delta_E -2.949E-09   Delta_C  2.654E-05  
Iter  2  Root  1 = -76.075737036   Delta_E -2.775E-10   Delta_C  7.355E-06  
Iter  3  Root  1 = -76.075737036   Delta_E -2.094E-11   Delta_C  1.569E-06 c

* ROOT 1 CI total energy = -76.0757370357625

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737039   Delta_E -2.403E+01   Delta_C  4.482E-05  
Iter  1  Root  1 = -76.075737040   Delta_E -1.151E-09   Delta_C  1.550E-05  
Iter  2  Root  1 = -76.075737040   Delta_E -9.045E-11   Delta_C  4.345E-06  
Iter  3  Root  1 = -76.075737040   Delta_E -7.034E-12   Delta_C  9.913E-07  
Iter  4  Root  1 = -76.075737040   Delta_E -3.126E-13   Delta_C  1.538E-07 c

* ROOT 1 CI total energy = -76.0757370401816

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737041   Delta_E -2.403E+01   Delta_C  1.959E-05  
Iter  1  Root  1 = -76.075737042   Delta_E -1.959E-10   Delta_C  5.113E-06  
Iter  2  Root  1 = -76.075737042   Delta_E -9.230E-12   Delta_C  1.585E-06  
Iter  3  Root  1 = -76.075737042   Delta_E -9.024E-13   Delta_C  3.544E-07 c

* ROOT 1 CI total energy = -76.0757370415975

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075737040182

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:44 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          8 seconds =       0.13 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1285167756
  1.0     1.00782503   0.0000000000   1.4302997418   1.0198272454
  1.0     1.00782503   0.0000000000  -1.4302997418   1.0198272454

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.97064024)
    (2 1 3) (0.97064024)
Bends
    (3 2 1 3) (102.48016452)
Saving energy.
Energy written:  -76.0757370416

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1276452
    2   0.0000000   1.4194682   1.0129106
    3   0.0000000  -1.4194682   1.0129106

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

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


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127645153058
        HYDROGEN      0.000000000000     1.419468246076     1.012910604421
        HYDROGEN      0.000000000000    -1.419468246076     1.012910604421


  -Rotational constants (cm-1) :
    A =   25.85184  B =   14.82271  C =    9.42099
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127645153058
        HYDROGEN      0.000000000000     1.419468246076     1.012910604421
        HYDROGEN      0.000000000000    -1.419468246076     1.012910604421


  -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    -0.127645153058
        HYDROGEN      0.000000000000     1.419468246076     1.012910604421


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127645153058
        HYDROGEN      0.000000000000     1.419468246076     1.012910604421
        HYDROGEN      0.000000000000    -1.419468246076     1.012910604421


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067546910944
        HYDROGEN      0.000000000000     0.751150301501     0.536009247130
        HYDROGEN      0.000000000000    -0.751150301501     0.536009247130


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127645153058
        HYDROGEN      0.000000000000     1.419468246076     1.012910604421
        HYDROGEN      0.000000000000    -1.419468246076     1.012910604421


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

    Nuclear Repulsion Energy (a.u.) =       9.139001255634

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9635906   0.0000000
    3   0.9635906   1.5023006   0.0000000

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


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

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:45 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:45 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:45 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1390012556336

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.207283e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:45 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:45 2008


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

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



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


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    3.4e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1390012556
One-electron energy:         -41.6892946147
Two-electron energy:          17.6672990123
Frozen core energy:          -61.1387118298
Total electronic energy:     -85.1607074323
Total SCF energy:            -76.0217061766

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07571218

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 3.45e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075699947   Delta_E -2.408E+01   Delta_C  4.588E-03  
Iter  1  Root  1 = -76.075711139   Delta_E -1.119E-05   Delta_C  1.524E-03  
Iter  2  Root  1 = -76.075712139   Delta_E -1.001E-06   Delta_C  3.470E-04  
Iter  3  Root  1 = -76.075712183   Delta_E -4.341E-08   Delta_C  5.033E-05  
Iter  4  Root  1 = -76.075712184   Delta_E -8.229E-10   Delta_C  7.058E-06  
Iter  5  Root  1 = -76.075712184   Delta_E -1.701E-11   Delta_C  9.324E-07  
Iter  6  Root  1 = -76.075712184   Delta_E -3.659E-13   Delta_C  1.644E-07 c

* ROOT 1 CI total energy = -76.0757121836929


The 20 most important determinants

    1    0.988501  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076091  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049281  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.047755  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.047755  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030318  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030318  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029644  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029644  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028590  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028010  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026655  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024187  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024187  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023568  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023568  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018791  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018791  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016896  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015095  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000867
 Write     0.000292
 Sigma1    0.000000
 Sigma2    0.000124
 Sigma3    0.000399
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:46 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075734729   Delta_E -2.408E+01   Delta_C  7.708E-04  
Iter  1  Root  1 = -76.075735197   Delta_E -4.683E-07   Delta_C  2.643E-04  
Iter  2  Root  1 = -76.075735221   Delta_E -2.413E-08   Delta_C  4.764E-05  
Iter  3  Root  1 = -76.075735222   Delta_E -7.938E-10   Delta_C  1.478E-05 c

* ROOT 1 CI total energy = -76.0757352217020

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736512   Delta_E -2.408E+01   Delta_C  5.111E-04  
Iter  1  Root  1 = -76.075736698   Delta_E -1.864E-07   Delta_C  1.816E-04  
Iter  2  Root  1 = -76.075736710   Delta_E -1.128E-08   Delta_C  5.060E-05  
Iter  3  Root  1 = -76.075736710   Delta_E -8.808E-10   Delta_C  7.775E-06 c

* ROOT 1 CI total energy = -76.0757367103879

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736940   Delta_E -2.408E+01   Delta_C  3.400E-04  
Iter  1  Root  1 = -76.075737021   Delta_E -8.080E-08   Delta_C  1.330E-04  
Iter  2  Root  1 = -76.075737027   Delta_E -6.398E-09   Delta_C  3.607E-05  
Iter  3  Root  1 = -76.075737028   Delta_E -4.889E-10   Delta_C  6.958E-06 c

* ROOT 1 CI total energy = -76.0757370276983

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737064   Delta_E -2.408E+01   Delta_C  7.260E-05  
Iter  1  Root  1 = -76.075737068   Delta_E -3.763E-09   Delta_C  2.758E-05  
Iter  2  Root  1 = -76.075737068   Delta_E -3.123E-10   Delta_C  8.042E-06  
Iter  3  Root  1 = -76.075737068   Delta_E -2.495E-11   Delta_C  1.625E-06 c

* ROOT 1 CI total energy = -76.0757370681604

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737076   Delta_E -2.408E+01   Delta_C  6.177E-05  
Iter  1  Root  1 = -76.075737078   Delta_E -2.352E-09   Delta_C  2.277E-05  
Iter  2  Root  1 = -76.075737078   Delta_E -1.954E-10   Delta_C  6.080E-06  
Iter  3  Root  1 = -76.075737078   Delta_E -1.376E-11   Delta_C  1.434E-06  
Iter  4  Root  1 = -76.075737078   Delta_E -6.501E-13   Delta_C  2.205E-07 c

* ROOT 1 CI total energy = -76.0757370781850

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737080   Delta_E -2.408E+01   Delta_C  2.090E-05  
Iter  1  Root  1 = -76.075737081   Delta_E -2.433E-10   Delta_C  6.067E-06  
Iter  2  Root  1 = -76.075737081   Delta_E -1.311E-11   Delta_C  1.766E-06  
Iter  3  Root  1 = -76.075737081   Delta_E -1.105E-12   Delta_C  4.085E-07 c

* ROOT 1 CI total energy = -76.0757370806639

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737083   Delta_E -2.408E+01   Delta_C  1.571E-05  
Iter  1  Root  1 = -76.075737083   Delta_E -1.044E-10   Delta_C  3.409E-06  
Iter  2  Root  1 = -76.075737083   Delta_E -4.039E-12   Delta_C  1.032E-06  
Iter  3  Root  1 = -76.075737083   Delta_E -3.624E-13   Delta_C  2.046E-07 c

* ROOT 1 CI total energy = -76.0757370827338

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075737080664

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:56 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         11 seconds =       0.18 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276451531
  1.0     1.00782503   0.0000000000   1.4194682461   1.0129106044
  1.0     1.00782503   0.0000000000  -1.4194682461   1.0129106044

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96359058)
    (2 1 3) (0.96359058)
Bends
    (3 2 1 3) (102.43560672)
Saving energy.
Energy written:  -76.0757370827

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1285147
    2   0.0000000   1.4224306   1.0198105
    3   0.0000000  -1.4224306   1.0198105

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128514664636
        HYDROGEN      0.000000000000     1.422430608068     1.019810494282
        HYDROGEN      0.000000000000    -1.422430608068     1.019810494282


  -Rotational constants (cm-1) :
    A =   25.50320  B =   14.76104  C =    9.34958
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128514664636
        HYDROGEN      0.000000000000     1.422430608068     1.019810494282
        HYDROGEN      0.000000000000    -1.422430608068     1.019810494282


  -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    -0.128514664636
        HYDROGEN      0.000000000000     1.422430608068     1.019810494282


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128514664636
        HYDROGEN      0.000000000000     1.422430608068     1.019810494282
        HYDROGEN      0.000000000000    -1.422430608068     1.019810494282


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068007036688
        HYDROGEN      0.000000000000     0.752717916071     0.539660511866
        HYDROGEN      0.000000000000    -0.752717916071     0.539660511866


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128514664636
        HYDROGEN      0.000000000000     1.422430608068     1.019810494282
        HYDROGEN      0.000000000000    -1.422430608068     1.019810494282


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

    Nuclear Repulsion Energy (a.u.) =       9.103754479765

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9673904   0.0000000
    3   0.9673904   1.5054358   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1037544797645

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.220033e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:57 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:18:58 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    2.9e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1037544798
One-electron energy:         -41.6549162190
Two-electron energy:          17.6573154623
Frozen core energy:          -61.1274543846
Total electronic energy:     -85.1250551414
Total SCF energy:            -76.0213006616

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07574987

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2.87e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075745210   Delta_E -2.405E+01   Delta_C  2.745E-03  
Iter  1  Root  1 = -76.075749446   Delta_E -4.237E-06   Delta_C  9.605E-04  
Iter  2  Root  1 = -76.075749849   Delta_E -4.029E-07   Delta_C  2.292E-04  
Iter  3  Root  1 = -76.075749869   Delta_E -1.947E-08   Delta_C  4.129E-05  
Iter  4  Root  1 = -76.075749869   Delta_E -5.435E-10   Delta_C  5.731E-06  
Iter  5  Root  1 = -76.075749869   Delta_E -1.144E-11   Delta_C  8.152E-07  
Iter  6  Root  1 = -76.075749869   Delta_E -2.593E-13   Delta_C  1.334E-07 c

* ROOT 1 CI total energy = -76.0757498694239


The 20 most important determinants

    1    0.988387  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076580  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049446  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.048008  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.048008  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030385  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030385  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029816  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029816  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028698  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028137  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026693  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024294  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024294  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023714  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023714  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018956  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018956  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016981  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015056  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000871
 Write     0.000294
 Sigma1    0.000000
 Sigma2    0.000125
 Sigma3    0.000386
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:18:58 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757009   Delta_E -2.405E+01   Delta_C  4.867E-04  
Iter  1  Root  1 = -76.075757192   Delta_E -1.832E-07   Delta_C  1.716E-04  
Iter  2  Root  1 = -76.075757202   Delta_E -9.835E-09   Delta_C  3.302E-05  
Iter  3  Root  1 = -76.075757202   Delta_E -3.836E-10   Delta_C  8.599E-06 c

* ROOT 1 CI total energy = -76.0757572024713

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757699   Delta_E -2.405E+01   Delta_C  3.009E-04  
Iter  1  Root  1 = -76.075757763   Delta_E -6.419E-08   Delta_C  1.105E-04  
Iter  2  Root  1 = -76.075757768   Delta_E -4.133E-09   Delta_C  3.105E-05  
Iter  3  Root  1 = -76.075757768   Delta_E -3.296E-10   Delta_C  4.656E-06 c

* ROOT 1 CI total energy = -76.0757577679515

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757864   Delta_E -2.405E+01   Delta_C  2.131E-04  
Iter  1  Root  1 = -76.075757893   Delta_E -2.965E-08   Delta_C  8.389E-05  
Iter  2  Root  1 = -76.075757896   Delta_E -2.468E-09   Delta_C  2.236E-05  
Iter  3  Root  1 = -76.075757896   Delta_E -1.863E-10   Delta_C  4.416E-06 c

* ROOT 1 CI total energy = -76.0757578960261

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757915   Delta_E -2.405E+01   Delta_C  7.136E-05  
Iter  1  Root  1 = -76.075757918   Delta_E -3.411E-09   Delta_C  2.831E-05  
Iter  2  Root  1 = -76.075757919   Delta_E -3.108E-10   Delta_C  7.800E-06  
Iter  3  Root  1 = -76.075757919   Delta_E -2.343E-11   Delta_C  1.675E-06 c

* ROOT 1 CI total energy = -76.0757579186376

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757921   Delta_E -2.405E+01   Delta_C  4.674E-05  
Iter  1  Root  1 = -76.075757922   Delta_E -1.245E-09   Delta_C  1.577E-05  
Iter  2  Root  1 = -76.075757923   Delta_E -9.282E-11   Delta_C  4.456E-06  
Iter  3  Root  1 = -76.075757923   Delta_E -7.379E-12   Delta_C  1.023E-06  
Iter  4  Root  1 = -76.075757923   Delta_E -3.375E-13   Delta_C  1.582E-07 c

* ROOT 1 CI total energy = -76.0757579225592

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757923   Delta_E -2.405E+01   Delta_C  1.859E-05  
Iter  1  Root  1 = -76.075757923   Delta_E -1.766E-10   Delta_C  4.644E-06  
Iter  2  Root  1 = -76.075757923   Delta_E -7.546E-12   Delta_C  1.450E-06  
Iter  3  Root  1 = -76.075757923   Delta_E -7.603E-13   Delta_C  3.377E-07 c

* ROOT 1 CI total energy = -76.0757579233523

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075757922559

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:05 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          8 seconds =       0.13 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1285146646
  1.0     1.00782503   0.0000000000   1.4224306081   1.0198104943
  1.0     1.00782503   0.0000000000  -1.4224306081   1.0198104943

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96739036)
    (2 1 3) (0.96739036)
Bends
    (3 2 1 3) (102.17227433)
Saving energy.
Energy written:  -76.0757579234

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1276469
    2   0.0000000   1.4273253   1.0129247
    3   0.0000000  -1.4273253   1.0129247

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646925169
        HYDROGEN      0.000000000000     1.427325338223     1.012924666762
        HYDROGEN      0.000000000000    -1.427325338223     1.012924666762


  -Rotational constants (cm-1) :
    A =   25.85112  B =   14.65997  C =    9.35489
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646925169
        HYDROGEN      0.000000000000     1.427325338223     1.012924666762
        HYDROGEN      0.000000000000    -1.427325338223     1.012924666762


  -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    -0.127646925169
        HYDROGEN      0.000000000000     1.427325338223     1.012924666762


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646925169
        HYDROGEN      0.000000000000     1.427325338223     1.012924666762
        HYDROGEN      0.000000000000    -1.427325338223     1.012924666762


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067547848704
        HYDROGEN      0.000000000000     0.755308095909     0.536016688602
        HYDROGEN      0.000000000000    -0.755308095909     0.536016688602


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646925169
        HYDROGEN      0.000000000000     1.427325338223     1.012924666762
        HYDROGEN      0.000000000000    -1.427325338223     1.012924666762


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

    Nuclear Repulsion Energy (a.u.) =       9.107526998359

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9668405   0.0000000
    3   0.9668405   1.5106162   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1075269983592

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219273e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:06 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:07 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    2.4e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1075269984
One-electron energy:         -41.6578579308
Two-electron energy:          17.6582978335
Frozen core energy:          -61.1294052264
Total electronic energy:     -85.1289653237
Total SCF energy:            -76.0214383254

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07575478

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2.38e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075753689   Delta_E -2.405E+01   Delta_C  1.206E-03  
Iter  1  Root  1 = -76.075754665   Delta_E -9.763E-07   Delta_C  5.088E-04  
Iter  2  Root  1 = -76.075754772   Delta_E -1.066E-07   Delta_C  1.296E-04  
Iter  3  Root  1 = -76.075754778   Delta_E -6.603E-09   Delta_C  3.347E-05  
Iter  4  Root  1 = -76.075754779   Delta_E -3.567E-10   Delta_C  4.388E-06  
Iter  5  Root  1 = -76.075754779   Delta_E -6.111E-12   Delta_C  6.518E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  6  Root  1 = -76.075754779   Delta_E -1.457E-13   Delta_C  8.929E-08 c

* ROOT 1 CI total energy = -76.0757547787917


The 20 most important determinants

    1    0.988403  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.076354  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.049506  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4   -0.047960  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5   -0.047960  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030447  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030447  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029780  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029780  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10   -0.028663  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11   -0.028206  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12   -0.026726  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13   -0.024204  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14   -0.024204  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15    0.023756  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16    0.023756  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018904  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018904  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19   -0.016978  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20   -0.015102  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000880
 Write     0.000293
 Sigma1    0.000000
 Sigma2    0.000125
 Sigma3    0.000401
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:07 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757636   Delta_E -2.405E+01   Delta_C  3.211E-04  
Iter  1  Root  1 = -76.075757705   Delta_E -6.838E-08   Delta_C  9.659E-05  
Iter  2  Root  1 = -76.075757708   Delta_E -3.181E-09   Delta_C  2.333E-05  
Iter  3  Root  1 = -76.075757708   Delta_E -1.872E-10   Delta_C  4.918E-06 c

* ROOT 1 CI total energy = -76.0757577081080

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757886   Delta_E -2.405E+01   Delta_C  1.574E-04  
Iter  1  Root  1 = -76.075757901   Delta_E -1.447E-08   Delta_C  5.236E-05  
Iter  2  Root  1 = -76.075757902   Delta_E -8.758E-10   Delta_C  1.414E-05  
Iter  3  Root  1 = -76.075757902   Delta_E -6.690E-11   Delta_C  2.259E-06 c

* ROOT 1 CI total energy = -76.0757579017158

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757920   Delta_E -2.405E+01   Delta_C  1.019E-04  
Iter  1  Root  1 = -76.075757925   Delta_E -5.006E-09   Delta_C  3.115E-05  
Iter  2  Root  1 = -76.075757926   Delta_E -3.153E-10   Delta_C  8.617E-06  
Iter  3  Root  1 = -76.075757926   Delta_E -2.674E-11   Delta_C  1.721E-06 c

* ROOT 1 CI total energy = -76.0757579257660

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757931   Delta_E -2.405E+01   Delta_C  7.468E-05  
Iter  1  Root  1 = -76.075757934   Delta_E -2.758E-09   Delta_C  2.349E-05  
Iter  2  Root  1 = -76.075757934   Delta_E -1.914E-10   Delta_C  6.565E-06  
Iter  3  Root  1 = -76.075757934   Delta_E -1.598E-11   Delta_C  1.408E-06 c

* ROOT 1 CI total energy = -76.0757579340197

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757934   Delta_E -2.405E+01   Delta_C  3.058E-05  
Iter  1  Root  1 = -76.075757935   Delta_E -4.492E-10   Delta_C  7.218E-06  
Iter  2  Root  1 = -76.075757935   Delta_E -1.889E-11   Delta_C  2.413E-06  
Iter  3  Root  1 = -76.075757935   Delta_E -2.153E-12   Delta_C  5.428E-07 c

* ROOT 1 CI total energy = -76.0757579348827

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075757934020

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:13 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          7 seconds =       0.12 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276469252
  1.0     1.00782503   0.0000000000   1.4273253382   1.0129246668
  1.0     1.00782503   0.0000000000  -1.4273253382   1.0129246668

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96684046)
    (2 1 3) (0.96684046)
Bends
    (3 2 1 3) (102.74349691)
Saving energy.
Energy written:  -76.0757579349
Last displacement done, resetting checkpoint prefix.

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


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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1280810797
  1.0     1.00782503   0.0000000000   1.4248832099   1.0163698408
  1.0     1.00782503   0.0000000000  -1.4248832099   1.0163698408

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96711541)
    (2 1 3) (0.96711541)
Bends
    (3 2 1 3) (102.45788562)

 ** 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))
  )
Energies of displaced geometries. Check for precision!
Coordinate 0:  -76.0757370416 -76.0757370827
Coordinate 1:  -76.0757579234 -76.0757579349

Internal coordinate forces
 0.0000179344
 0.0000050270

******** 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  -0.1280810797
  1.0     1.00782503   0.0000000000   1.4248832099   1.0163698408
  1.0     1.00782503   0.0000000000  -1.4248832099   1.0163698408
                      -0.0000000000  -0.0000000000  -0.0000026718
                      -0.0000000000   0.0000009383   0.0000013359
                      -0.0000000000  -0.0000009383   0.0000013359

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96711541)
    (2 1 3) (0.96711541)
Bends
    (3 2 1 3) (102.45788562)
 
 ** 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 CASSCF energy before step       -76.0757601112

Taking geometry step number 4

BuB^t Determinant: 2.370547e+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   -1.50263264    0.00001793    0.00000241   -1.50263023
 2    1.67644784    0.00000503    0.00000628    1.67645411
   MAX force:    0.0000179344   RMS force:    0.0000131703

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000001503653  0.000000000010
    3  0.000000000004  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1280803254
  1.0   0.0000000000   1.4248836743   1.0163638547
  1.0   0.0000000000  -1.4248836743   1.0163638547

Geometry written to chkpt

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:14 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:15 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:15 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1056560775815

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

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219641e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:15 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:15 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:15 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.6e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0172965718
Nuclear repulsion energy:      9.1056560776
One-electron energy:         -41.6583863322
Two-electron energy:          17.6619571596
Frozen core energy:          -61.1305693725
Total electronic energy:     -85.1269985451
Total SCF energy:            -76.0213424675

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07576011

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.63e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020632740   Delta_E -2.400E+01   Delta_C  3.977E-01  
Iter  1  Root  1 = -76.040958511   Delta_E -2.033E-02   Delta_C  3.005E-01  
Iter  2  Root  1 = -76.074718657   Delta_E -3.376E-02   Delta_C  5.472E-02  
Iter  3  Root  1 = -76.075732263   Delta_E -1.014E-03   Delta_C  8.176E-03  
Iter  4  Root  1 = -76.075759233   Delta_E -2.697E-05   Delta_C  1.465E-03  
Iter  5  Root  1 = -76.075760086   Delta_E -8.536E-07   Delta_C  2.677E-04  
Iter  6  Root  1 = -76.075760111   Delta_E -2.447E-08   Delta_C  3.929E-05  
Iter  7  Root  1 = -76.075760111   Delta_E -4.541E-10   Delta_C  3.982E-06  
Iter  8  Root  1 = -76.075760111   Delta_E -5.286E-12   Delta_C  4.315E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075760111   Delta_E -7.461E-14   Delta_C  5.493E-08 c

* ROOT 1 CI total energy = -76.0757601112881


The 20 most important determinants

    1   -0.988365  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076466  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049390  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.047943  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.047943  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030462  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030462  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029862  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029862  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028780  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028197  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026733  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024213  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024213  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023729  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023729  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018957  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018957  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016978  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015097  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001561
 Write     0.000412
 Sigma1    0.000000
 Sigma2    0.000178
 Sigma3    0.000551
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:16 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075760111   Delta_E -2.405E+01   Delta_C  1.806E-06  
Iter  1  Root  1 = -76.075760111   Delta_E -1.290E-12   Delta_C  3.982E-07  
Iter  2  Root  1 = -76.075760111   Delta_E -6.395E-14   Delta_C  9.725E-08 c

* ROOT 1 CI total energy = -76.0757601114916

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075760111288

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



******************************************************************************
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Wed Mar 12 18:19:17 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          2 seconds =       0.03 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1280803254
  1.0     1.00782503   0.0000000000   1.4248836743   1.0163638547
  1.0     1.00782503   0.0000000000  -1.4248836743   1.0163638547

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96711337)
    (2 1 3) (0.96711337)
Bends
    (3 2 1 3) (102.45823336)

  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
 -0.00500  0.00000  0.00000
  0.00500  0.00000  0.00000
  0.00000 -0.00500  0.00000
  0.00000  0.00500  0.00000

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001604789040  0.000000815388
    3  0.000000301437  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 1 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1285160195
  1.0   0.0000000000   1.4303002175   1.0198212452
  1.0   0.0000000000  -1.4303002175   1.0198212452

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001604789040  0.000000821348
    3  0.000000301443  0.000000000000
    4  0.000000000000  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 2 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1276444005
  1.0   0.0000000000   1.4194686991   1.0129046324
  1.0   0.0000000000  -1.4194686991   1.0129046324

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001056510241  0.000002586747
    3  0.000001423749  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 3 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1285139103
  1.0   0.0000000000   1.4224310902   1.0198045082
  1.0   0.0000000000  -1.4224310902   1.0198045082

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.001056510241  0.000002584446
    3  0.000001423696  0.000000000003
    4  0.000000000001  0.000000000000
Convergence to displaced geometry took 4 iterations.

Displaced geometry 4 in a.u.

  8.0   0.0000000000   0.0000000000  -0.1276461708
  1.0   0.0000000000   1.4273257848   1.0129186808
  1.0   0.0000000000  -1.4273257848   1.0129186808
Produced a total of 4 displacements.

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1285160
    2   0.0000000   1.4303002   1.0198212
    3   0.0000000  -1.4303002   1.0198212

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:18 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516019452
        HYDROGEN      0.000000000000     1.430300217533     1.019821245244
        HYDROGEN      0.000000000000    -1.430300217533     1.019821245244


  -Rotational constants (cm-1) :
    A =   25.50267  B =   14.59905  C =    9.28426
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516019452
        HYDROGEN      0.000000000000     1.430300217533     1.019821245244
        HYDROGEN      0.000000000000    -1.430300217533     1.019821245244


  -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    -0.128516019452
        HYDROGEN      0.000000000000     1.430300217533     1.019821245244


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516019452
        HYDROGEN      0.000000000000     1.430300217533     1.019821245244
        HYDROGEN      0.000000000000    -1.430300217533     1.019821245244


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068007753626
        HYDROGEN      0.000000000000     0.756882334358     0.539666201030
        HYDROGEN      0.000000000000    -0.756882334358     0.539666201030


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128516019452
        HYDROGEN      0.000000000000     1.430300217533     1.019821245244
        HYDROGEN      0.000000000000    -1.430300217533     1.019821245244


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

    Nuclear Repulsion Energy (a.u.) =       9.072534738618

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9706382   0.0000000
    3   0.9706382   1.5137647   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:18 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:18 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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

******************************************************************************
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Wed Mar 12 18:19:18 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:18 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.0725347386177

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.232012e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
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user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:18 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:19 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    1.1e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.0725347386
One-electron energy:         -41.6184382481
Two-electron energy:          17.6459945008
Frozen core energy:          -61.1210752664
Total electronic energy:     -85.0935190137
Total SCF energy:            -76.0209842751

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07572907

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 1.05e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.020436055   Delta_E -2.397E+01   Delta_C  3.974E-01  
Iter  1  Root  1 = -76.041521832   Delta_E -2.109E-02   Delta_C  2.969E-01  
Iter  2  Root  1 = -76.074690785   Delta_E -3.317E-02   Delta_C  5.457E-02  
Iter  3  Root  1 = -76.075701737   Delta_E -1.011E-03   Delta_C  8.083E-03  
Iter  4  Root  1 = -76.075728195   Delta_E -2.646E-05   Delta_C  1.459E-03  
Iter  5  Root  1 = -76.075729047   Delta_E -8.525E-07   Delta_C  2.697E-04  
Iter  6  Root  1 = -76.075729072   Delta_E -2.488E-08   Delta_C  3.982E-05  
Iter  7  Root  1 = -76.075729073   Delta_E -4.676E-10   Delta_C  4.017E-06  
Iter  8  Root  1 = -76.075729073   Delta_E -5.418E-12   Delta_C  4.368E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  9  Root  1 = -76.075729073   Delta_E -7.816E-14   Delta_C  5.628E-08 c

* ROOT 1 CI total energy = -76.0757290725991


The 20 most important determinants

    1   -0.988250  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076871  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049722  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.048250  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.048250  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.030602  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.030602  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.029958  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.029958  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028837  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028437  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026827  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024267  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024267  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023983  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023983  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.019049  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.019049  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.017052  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015131  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.001557
 Write     0.000424
 Sigma1    0.000000
 Sigma2    0.000179
 Sigma3    0.000580
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:19 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736148   Delta_E -2.403E+01   Delta_C  4.880E-04  
Iter  1  Root  1 = -76.075736332   Delta_E -1.847E-07   Delta_C  1.736E-04  
Iter  2  Root  1 = -76.075736343   Delta_E -1.008E-08   Delta_C  3.531E-05  
Iter  3  Root  1 = -76.075736343   Delta_E -4.467E-10   Delta_C  8.794E-06 c

* ROOT 1 CI total energy = -76.0757363429513

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736840   Delta_E -2.403E+01   Delta_C  3.046E-04  
Iter  1  Root  1 = -76.075736906   Delta_E -6.590E-08   Delta_C  1.129E-04  
Iter  2  Root  1 = -76.075736910   Delta_E -4.360E-09   Delta_C  3.205E-05  
Iter  3  Root  1 = -76.075736910   Delta_E -3.523E-10   Delta_C  4.764E-06 c

* ROOT 1 CI total energy = -76.0757369102862

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737004   Delta_E -2.403E+01   Delta_C  2.113E-04  
Iter  1  Root  1 = -76.075737033   Delta_E -2.920E-08   Delta_C  8.411E-05  
Iter  2  Root  1 = -76.075737035   Delta_E -2.502E-09   Delta_C  2.250E-05  
Iter  3  Root  1 = -76.075737036   Delta_E -1.896E-10   Delta_C  4.435E-06 c

* ROOT 1 CI total energy = -76.0757370355568

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737055   Delta_E -2.403E+01   Delta_C  6.997E-05  
Iter  1  Root  1 = -76.075737058   Delta_E -3.273E-09   Delta_C  2.807E-05  
Iter  2  Root  1 = -76.075737058   Delta_E -3.087E-10   Delta_C  7.742E-06  
Iter  3  Root  1 = -76.075737058   Delta_E -2.316E-11   Delta_C  1.660E-06 c

* ROOT 1 CI total energy = -76.0757370583613

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737062   Delta_E -2.403E+01   Delta_C  4.640E-05  
Iter  1  Root  1 = -76.075737063   Delta_E -1.226E-09   Delta_C  1.591E-05  
Iter  2  Root  1 = -76.075737063   Delta_E -9.516E-11   Delta_C  4.479E-06  
Iter  3  Root  1 = -76.075737063   Delta_E -7.471E-12   Delta_C  1.019E-06  
Iter  4  Root  1 = -76.075737063   Delta_E -3.304E-13   Delta_C  1.577E-07 c

* ROOT 1 CI total energy = -76.0757370630458

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737064   Delta_E -2.403E+01   Delta_C  2.042E-05  
Iter  1  Root  1 = -76.075737065   Delta_E -2.105E-10   Delta_C  5.223E-06  
Iter  2  Root  1 = -76.075737065   Delta_E -9.614E-12   Delta_C  1.631E-06  
Iter  3  Root  1 = -76.075737065   Delta_E -9.521E-13   Delta_C  3.640E-07 c

* ROOT 1 CI total energy = -76.0757370645908

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075737063046

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:27 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          9 seconds =       0.15 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1285160195
  1.0     1.00782503   0.0000000000   1.4303002175   1.0198212452
  1.0     1.00782503   0.0000000000  -1.4303002175   1.0198212452

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.97063819)
    (2 1 3) (0.97063819)
Bends
    (3 2 1 3) (102.48051226)
Saving energy.
Energy written:  -76.0757370646

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1276444
    2   0.0000000   1.4194687   1.0129046
    3   0.0000000  -1.4194687   1.0129046

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127644400477
        HYDROGEN      0.000000000000     1.419468699077     1.012904632415
        HYDROGEN      0.000000000000    -1.419468699077     1.012904632415


  -Rotational constants (cm-1) :
    A =   25.85214  B =   14.82270  C =    9.42102
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127644400477
        HYDROGEN      0.000000000000     1.419468699077     1.012904632415
        HYDROGEN      0.000000000000    -1.419468699077     1.012904632415


  -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    -0.127644400477
        HYDROGEN      0.000000000000     1.419468699077     1.012904632415


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127644400477
        HYDROGEN      0.000000000000     1.419468699077     1.012904632415
        HYDROGEN      0.000000000000    -1.419468699077     1.012904632415


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067546512695
        HYDROGEN      0.000000000000     0.751150541219     0.536006086881
        HYDROGEN      0.000000000000    -0.751150541219     0.536006086881


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127644400477
        HYDROGEN      0.000000000000     1.419468699077     1.012904632415
        HYDROGEN      0.000000000000    -1.419468699077     1.012904632415


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

    Nuclear Repulsion Energy (a.u.) =       9.139019764096

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9635885   0.0000000
    3   0.9635885   1.5023011   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1390197640965

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.207276e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:28 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    3.6e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1390197641
One-electron energy:         -41.6892948004
Two-electron energy:          17.6672045348
Frozen core energy:          -61.1386368485
Total electronic energy:     -85.1607271141
Total SCF energy:            -76.0217073500

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07571216

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 3.6e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075699922   Delta_E -2.408E+01   Delta_C  4.588E-03  
Iter  1  Root  1 = -76.075711114   Delta_E -1.119E-05   Delta_C  1.524E-03  
Iter  2  Root  1 = -76.075712114   Delta_E -1.001E-06   Delta_C  3.470E-04  
Iter  3  Root  1 = -76.075712158   Delta_E -4.341E-08   Delta_C  5.032E-05  
Iter  4  Root  1 = -76.075712158   Delta_E -8.225E-10   Delta_C  7.058E-06  
Iter  5  Root  1 = -76.075712159   Delta_E -1.701E-11   Delta_C  9.323E-07  
Iter  6  Root  1 = -76.075712159   Delta_E -3.659E-13   Delta_C  1.644E-07 c

* ROOT 1 CI total energy = -76.0757121585125


The 20 most important determinants

    1   -0.988502  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076090  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049281  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.047755  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.047755  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.030318  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.030318  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.029644  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.029644  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028591  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028009  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026654  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024187  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024187  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023568  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023568  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.018791  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.018791  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016896  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015095  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000872
 Write     0.000300
 Sigma1    0.000000
 Sigma2    0.000127
 Sigma3    0.000391
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:29 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075734705   Delta_E -2.408E+01   Delta_C  7.709E-04  
Iter  1  Root  1 = -76.075735173   Delta_E -4.684E-07   Delta_C  2.643E-04  
Iter  2  Root  1 = -76.075735197   Delta_E -2.413E-08   Delta_C  4.759E-05  
Iter  3  Root  1 = -76.075735198   Delta_E -7.918E-10   Delta_C  1.477E-05 c

* ROOT 1 CI total energy = -76.0757351980373

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736488   Delta_E -2.408E+01   Delta_C  5.110E-04  
Iter  1  Root  1 = -76.075736675   Delta_E -1.863E-07   Delta_C  1.815E-04  
Iter  2  Root  1 = -76.075736686   Delta_E -1.127E-08   Delta_C  5.059E-05  
Iter  3  Root  1 = -76.075736687   Delta_E -8.803E-10   Delta_C  7.774E-06 c

* ROOT 1 CI total energy = -76.0757366868255

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075736917   Delta_E -2.408E+01   Delta_C  3.401E-04  
Iter  1  Root  1 = -76.075736997   Delta_E -8.086E-08   Delta_C  1.331E-04  
Iter  2  Root  1 = -76.075737004   Delta_E -6.400E-09   Delta_C  3.608E-05  
Iter  3  Root  1 = -76.075737004   Delta_E -4.892E-10   Delta_C  6.960E-06 c

* ROOT 1 CI total energy = -76.0757370043238

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737041   Delta_E -2.408E+01   Delta_C  7.262E-05  
Iter  1  Root  1 = -76.075737044   Delta_E -3.767E-09   Delta_C  2.758E-05  
Iter  2  Root  1 = -76.075737045   Delta_E -3.124E-10   Delta_C  8.044E-06  
Iter  3  Root  1 = -76.075737045   Delta_E -2.498E-11   Delta_C  1.626E-06 c

* ROOT 1 CI total energy = -76.0757370447540

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737052   Delta_E -2.408E+01   Delta_C  6.177E-05  
Iter  1  Root  1 = -76.075737055   Delta_E -2.353E-09   Delta_C  2.276E-05  
Iter  2  Root  1 = -76.075737055   Delta_E -1.953E-10   Delta_C  6.079E-06  
Iter  3  Root  1 = -76.075737055   Delta_E -1.376E-11   Delta_C  1.434E-06  
Iter  4  Root  1 = -76.075737055   Delta_E -6.466E-13   Delta_C  2.206E-07 c

* ROOT 1 CI total energy = -76.0757370547129

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737057   Delta_E -2.408E+01   Delta_C  2.082E-05  
Iter  1  Root  1 = -76.075737057   Delta_E -2.417E-10   Delta_C  6.042E-06  
Iter  2  Root  1 = -76.075737057   Delta_E -1.300E-11   Delta_C  1.760E-06  
Iter  3  Root  1 = -76.075737057   Delta_E -1.094E-12   Delta_C  4.075E-07 c

* ROOT 1 CI total energy = -76.0757370571388

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075737059   Delta_E -2.408E+01   Delta_C  1.554E-05  
Iter  1  Root  1 = -76.075737059   Delta_E -1.023E-10   Delta_C  3.370E-06  
Iter  2  Root  1 = -76.075737059   Delta_E -3.947E-12   Delta_C  1.022E-06  
Iter  3  Root  1 = -76.075737059   Delta_E -3.553E-13   Delta_C  2.033E-07 c

* ROOT 1 CI total energy = -76.0757370591436

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075737057139

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:40 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         12 seconds =       0.20 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276444005
  1.0     1.00782503   0.0000000000   1.4194686991   1.0129046324
  1.0     1.00782503   0.0000000000  -1.4194686991   1.0129046324

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96358854)
    (2 1 3) (0.96358854)
Bends
    (3 2 1 3) (102.43595446)
Saving energy.
Energy written:  -76.0757370591

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1285139
    2   0.0000000   1.4224311   1.0198045
    3   0.0000000  -1.4224311   1.0198045

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:40 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128513910275
        HYDROGEN      0.000000000000     1.422431090208     1.019804508159
        HYDROGEN      0.000000000000    -1.422431090208     1.019804508159


  -Rotational constants (cm-1) :
    A =   25.50350  B =   14.76103  C =    9.34962
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128513910275
        HYDROGEN      0.000000000000     1.422431090208     1.019804508159
        HYDROGEN      0.000000000000    -1.422431090208     1.019804508159


  -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    -0.128513910275
        HYDROGEN      0.000000000000     1.422431090208     1.019804508159


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128513910275
        HYDROGEN      0.000000000000     1.422431090208     1.019804508159
        HYDROGEN      0.000000000000    -1.422431090208     1.019804508159


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.068006637498
        HYDROGEN      0.000000000000     0.752718171208     0.539657344146
        HYDROGEN      0.000000000000    -0.752718171208     0.539657344146


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.128513910275
        HYDROGEN      0.000000000000     1.422431090208     1.019804508159
        HYDROGEN      0.000000000000    -1.422431090208     1.019804508159


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

    Nuclear Repulsion Energy (a.u.) =       9.103772835501

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9673883   0.0000000
    3   0.9673883   1.5054363   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:40 2008

user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:40 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:41 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:41 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1037728355008

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.220027e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:41 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:41 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:41 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    2.8e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1037728355
One-electron energy:         -41.6548610541
Two-electron energy:          17.6572205878
Frozen core energy:          -61.1274342358
Total electronic energy:     -85.1250747021
Total SCF energy:            -76.0213018666

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07574988

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2.82e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075745216   Delta_E -2.405E+01   Delta_C  2.745E-03  
Iter  1  Root  1 = -76.075749453   Delta_E -4.237E-06   Delta_C  9.605E-04  
Iter  2  Root  1 = -76.075749856   Delta_E -4.029E-07   Delta_C  2.292E-04  
Iter  3  Root  1 = -76.075749875   Delta_E -1.947E-08   Delta_C  4.129E-05  
Iter  4  Root  1 = -76.075749876   Delta_E -5.434E-10   Delta_C  5.731E-06  
Iter  5  Root  1 = -76.075749876   Delta_E -1.144E-11   Delta_C  8.152E-07  
Iter  6  Root  1 = -76.075749876   Delta_E -2.593E-13   Delta_C  1.334E-07 c

* ROOT 1 CI total energy = -76.0757498757466


The 20 most important determinants

    1   -0.988387  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076580  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049446  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.048007  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.048007  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.030385  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.030385  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.029816  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.029816  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028698  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028137  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026693  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024294  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024294  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023714  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023714  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.018956  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.018956  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016981  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015056  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000877
 Write     0.000291
 Sigma1    0.000000
 Sigma2    0.000128
 Sigma3    0.000386
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:41 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757015   Delta_E -2.405E+01   Delta_C  4.867E-04  
Iter  1  Root  1 = -76.075757198   Delta_E -1.831E-07   Delta_C  1.716E-04  
Iter  2  Root  1 = -76.075757208   Delta_E -9.832E-09   Delta_C  3.298E-05  
Iter  3  Root  1 = -76.075757209   Delta_E -3.827E-10   Delta_C  8.596E-06 c

* ROOT 1 CI total energy = -76.0757572085142

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757705   Delta_E -2.405E+01   Delta_C  3.008E-04  
Iter  1  Root  1 = -76.075757769   Delta_E -6.418E-08   Delta_C  1.105E-04  
Iter  2  Root  1 = -76.075757774   Delta_E -4.132E-09   Delta_C  3.104E-05  
Iter  3  Root  1 = -76.075757774   Delta_E -3.295E-10   Delta_C  4.655E-06 c

* ROOT 1 CI total energy = -76.0757577739437

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757870   Delta_E -2.405E+01   Delta_C  2.131E-04  
Iter  1  Root  1 = -76.075757899   Delta_E -2.968E-08   Delta_C  8.391E-05  
Iter  2  Root  1 = -76.075757902   Delta_E -2.469E-09   Delta_C  2.236E-05  
Iter  3  Root  1 = -76.075757902   Delta_E -1.864E-10   Delta_C  4.416E-06 c

* ROOT 1 CI total energy = -76.0757579020604

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757921   Delta_E -2.405E+01   Delta_C  7.129E-05  
Iter  1  Root  1 = -76.075757924   Delta_E -3.405E-09   Delta_C  2.828E-05  
Iter  2  Root  1 = -76.075757925   Delta_E -3.102E-10   Delta_C  7.792E-06  
Iter  3  Root  1 = -76.075757925   Delta_E -2.339E-11   Delta_C  1.673E-06 c

* ROOT 1 CI total energy = -76.0757579246611

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757927   Delta_E -2.405E+01   Delta_C  4.674E-05  
Iter  1  Root  1 = -76.075757928   Delta_E -1.245E-09   Delta_C  1.577E-05  
Iter  2  Root  1 = -76.075757929   Delta_E -9.284E-11   Delta_C  4.456E-06  
Iter  3  Root  1 = -76.075757929   Delta_E -7.390E-12   Delta_C  1.023E-06  
Iter  4  Root  1 = -76.075757929   Delta_E -3.340E-13   Delta_C  1.582E-07 c

* ROOT 1 CI total energy = -76.0757579285914

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757929   Delta_E -2.405E+01   Delta_C  1.860E-05  
Iter  1  Root  1 = -76.075757929   Delta_E -1.767E-10   Delta_C  4.648E-06  
Iter  2  Root  1 = -76.075757929   Delta_E -7.557E-12   Delta_C  1.451E-06  
Iter  3  Root  1 = -76.075757929   Delta_E -7.567E-13   Delta_C  3.377E-07 c

* ROOT 1 CI total energy = -76.0757579293915

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075757928591

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:52 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         11 seconds =       0.18 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1285139103
  1.0     1.00782503   0.0000000000   1.4224310902   1.0198045082
  1.0     1.00782503   0.0000000000  -1.4224310902   1.0198045082

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96738832)
    (2 1 3) (0.96738832)
Bends
    (3 2 1 3) (102.17262207)
Saving energy.
Energy written:  -76.0757579294

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


******* OPTKING: --disp_load 
Reading symmetry information from root area of checkpoint.

Setting chkpt prefix to irrep A1 .

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

           1           2           3

    1   0.0000000   0.0000000  -0.1276462
    2   0.0000000   1.4273258   1.0129187
    3   0.0000000  -1.4273258   1.0129187

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008


  -Geometry before Center-of-Mass shift (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646170825
        HYDROGEN      0.000000000000     1.427325784788     1.012918680767
        HYDROGEN      0.000000000000    -1.427325784788     1.012918680767


  -Rotational constants (cm-1) :
    A =   25.85143  B =   14.65996  C =    9.35492
    It is an asymmetric top.

  -Geometry after Center-of-Mass shift and reorientation (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646170825
        HYDROGEN      0.000000000000     1.427325784788     1.012918680767
        HYDROGEN      0.000000000000    -1.427325784788     1.012918680767


  -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    -0.127646170825
        HYDROGEN      0.000000000000     1.427325784788     1.012918680767


  -Geometry in the canonical coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646170825
        HYDROGEN      0.000000000000     1.427325784788     1.012918680767
        HYDROGEN      0.000000000000    -1.427325784788     1.012918680767


  -Geometry in the canonical coordinate system (Angstrom):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.067547449522
        HYDROGEN      0.000000000000     0.755308332221     0.536013520949
        HYDROGEN      0.000000000000    -0.755308332221     0.536013520949


  -Geometry in the reference coordinate system (a.u.):
       Center              X                  Y                   Z
    ------------   -----------------  -----------------  -----------------
          OXYGEN      0.000000000000     0.000000000000    -0.127646170825
        HYDROGEN      0.000000000000     1.427325784788     1.012918680767
        HYDROGEN      0.000000000000    -1.427325784788     1.012918680767


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

    Nuclear Repulsion Energy (a.u.) =       9.107545384664

  -The Interatomic Distances in angstroms:

           1           2           3

    1   0.0000000
    2   0.9668384   0.0000000
    3   0.9668384   1.5106167   0.0000000

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


******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008

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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008

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


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008


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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

  label        = 6-31G** CASSCF H2O
  wfn          = CASSCF
  reference    = RHF
  multiplicity = 1
  charge       = 0
  direct       = false
  dertype      = NONE
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1075453846639

  using old vector from file30 as initial guess
  energy from old vector:   -76.01655390

  level shift                      = 0.100000

  level shifting will stop after 10 cycles
  diis scale factor                = 1.000000
  iterations before extrapolation  = 0
  6 error matrices will be kept

  keeping integrals in 114320 bytes of core

  The lowest eigenvalue of the overlap matrix was 2.219266e-02


  Reading Occupations from checkpoint file.

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

Only orbital orthogonalization has been performed
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008


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

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



******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:19:53 2008


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

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



Note: Calculation requested is a full CI.
Resetting EX_LVL to 8 and turning on all excitations


PARAMETERS: 
   EX LVL        =        8      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          =      yes
   CONV          =    2.4e-07    MIXED        =      yes
   E CONV        =        8      MIXED4       =      yes
   OEI FILE      =       35      R4S          =       no
   OEI ERASE     =       no      REPL OTF     =       no
   TEI FILE      =       72      DIAG METHOD  =      SEM
   PRECONDITIONER= DAVIDSON      UPDATE       =   DAVIDSON
   S             =   0.000000     Ms0          =      yes
   TEI ERASE     =       no      MAXNVECT     =       13
   RESTART       =       no      RESTART VECS =        0
   GUESS VECTOR  =   D FILE      OPENTYPE     =     NONE
      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
 ZAPTN           =       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
   OPDM          =      yes      TRANS DENSITY=       no

   FILES         =  50 51 52 53

   EX_TYPE       =  1  1  1  1  1  1  1  1 
   STATE AVERAGE =  1(1.00) 
   STATE AVERAGE =  1(1.00) 

ORBITALS:
   NMO          =       25      NUM ALP      =        5
   ORBS IN CI   =        6      NUM ALP EXPL =        4
   FROZEN CORE  =        1      NUM BET      =        5
   RESTR CORE   =        0      NUM BET EXPL =        4
   IOPEN        =       no
   RAS1 LVL     =       -1      A RAS3 MAX   =        0
   RAS1 MIN     =        2      B RAS3 MAX   =        0
   A RAS1 LVL   =       -1      RAS4 LVL     =        6
   A RAS1 MIN   =        1      A RAS4 MAX   =        0
   A RAS1 MAX   =        1      B RAS4 MAX   =        0
   B RAS1 LVL   =       -1      RAS4 MAX     =        0
   B RAS1 MIN   =        1      A RAS34 MAX  =        0
   B RAS1 MAX   =        1      B RAS34 MAX  =        0
   RAS3 LVL     =        6      RAS34 MAX    =        0
   RAS3 MAX     =        0

   DOCC         =  3  0  1  1 
   SOCC         =  0  0  0  0 
   FROZEN DOCC  =  1  0  0  0 
   FROZEN UOCC  =  8  2  3  5 
   RAS 1        =  0  0  0  0 
   RAS 2        =  3  0  1  2 
   RAS 3        =  0  0  0  0 
   RAS 4        =  0  0  0  0 
*******************************************************


There are 15 alpha strings
There are 15 beta strings
CI space contains    4 blocks

CI space requires 65 determinants

Check SCF Energy from 1- and 2-electron integrals

SCF Energy (ref):            -76.0165538973
Nuclear repulsion energy:      9.1075453847
One-electron energy:         -41.6577900301
Two-electron energy:          17.6582028582
Frozen core energy:          -61.1293977511
Total electronic energy:     -85.1289849230
Total SCF energy:            -76.0214395383

*** Calculated Energy Differs from SCF Energy in CHKPT ! ***

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07575477

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 0.00316228
RMS CI vector convergence = 2.39e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075753683   Delta_E -2.405E+01   Delta_C  1.206E-03  
Iter  1  Root  1 = -76.075754659   Delta_E -9.764E-07   Delta_C  5.088E-04  
Iter  2  Root  1 = -76.075754766   Delta_E -1.066E-07   Delta_C  1.296E-04  
Iter  3  Root  1 = -76.075754773   Delta_E -6.603E-09   Delta_C  3.347E-05  
Iter  4  Root  1 = -76.075754773   Delta_E -3.567E-10   Delta_C  4.388E-06  
Iter  5  Root  1 = -76.075754773   Delta_E -6.111E-12   Delta_C  6.518E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  6  Root  1 = -76.075754773   Delta_E -1.492E-13   Delta_C  8.930E-08 c

* ROOT 1 CI total energy = -76.0757547729306


The 20 most important determinants

    1   -0.988404  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076354  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049506  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.047960  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.047960  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6   -0.030447  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7   -0.030447  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8   -0.029780  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9   -0.029780  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028663  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028206  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026726  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024204  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024204  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023756  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023756  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17    0.018904  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18    0.018904  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016978  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015102  (   13,   13)  2A1 X  3A1 X  4A1 X  1B2 X  




Wrote MO-basis OPDM 1 to disk
Wrote MO-basis OPDM to disk


        Total Time (s)     %Time 		%Relative
 -----------------------------------------------------
 Read      0.000861
 Write     0.000287
 Sigma1    0.000000
 Sigma2    0.000127
 Sigma3    0.000395
 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 augustus.chemistry.gatech.edu
Wed Mar 12 18:19:54 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY
WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757631   Delta_E -2.405E+01   Delta_C  3.211E-04  
Iter  1  Root  1 = -76.075757699   Delta_E -6.839E-08   Delta_C  9.658E-05  
Iter  2  Root  1 = -76.075757702   Delta_E -3.180E-09   Delta_C  2.332E-05  
Iter  3  Root  1 = -76.075757702   Delta_E -1.870E-10   Delta_C  4.918E-06 c

* ROOT 1 CI total energy = -76.0757577022631

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757880   Delta_E -2.405E+01   Delta_C  1.574E-04  
Iter  1  Root  1 = -76.075757895   Delta_E -1.448E-08   Delta_C  5.237E-05  
Iter  2  Root  1 = -76.075757896   Delta_E -8.759E-10   Delta_C  1.414E-05  
Iter  3  Root  1 = -76.075757896   Delta_E -6.692E-11   Delta_C  2.260E-06 c

* ROOT 1 CI total energy = -76.0757578958975

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757915   Delta_E -2.405E+01   Delta_C  1.019E-04  
Iter  1  Root  1 = -76.075757920   Delta_E -5.004E-09   Delta_C  3.114E-05  
Iter  2  Root  1 = -76.075757920   Delta_E -3.152E-10   Delta_C  8.615E-06  
Iter  3  Root  1 = -76.075757920   Delta_E -2.674E-11   Delta_C  1.721E-06 c

* ROOT 1 CI total energy = -76.0757579199332

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757925   Delta_E -2.405E+01   Delta_C  7.461E-05  
Iter  1  Root  1 = -76.075757928   Delta_E -2.753E-09   Delta_C  2.347E-05  
Iter  2  Root  1 = -76.075757928   Delta_E -1.911E-10   Delta_C  6.559E-06  
Iter  3  Root  1 = -76.075757928   Delta_E -1.596E-11   Delta_C  1.407E-06 c

* ROOT 1 CI total energy = -76.0757579281789

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

	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 ...
Forming approximate diagonal orbital Hessian

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 = -76.075757929   Delta_E -2.405E+01   Delta_C  3.059E-05  
Iter  1  Root  1 = -76.075757929   Delta_E -4.498E-10   Delta_C  7.224E-06  
Iter  2  Root  1 = -76.075757929   Delta_E -1.892E-11   Delta_C  2.414E-06  
Iter  3  Root  1 = -76.075757929   Delta_E -2.156E-12   Delta_C  5.432E-07 c

* ROOT 1 CI total energy = -76.0757579290411

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

	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 ***
Forming approximate diagonal orbital Hessian

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

  * CASSCF total energy =  -76.075757928179

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:04 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =         11 seconds =       0.18 minutes

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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1276461708
  1.0     1.00782503   0.0000000000   1.4273257848   1.0129186808
  1.0     1.00782503   0.0000000000  -1.4273257848   1.0129186808

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96683842)
    (2 1 3) (0.96683842)
Bends
    (3 2 1 3) (102.74384465)
Saving energy.
Energy written:  -76.0757579290
Last displacement done, resetting checkpoint prefix.

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


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

Cartesian geometry in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1280803254
  1.0     1.00782503   0.0000000000   1.4248836743   1.0163638547
  1.0     1.00782503   0.0000000000  -1.4248836743   1.0163638547

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96711337)
    (2 1 3) (0.96711337)
Bends
    (3 2 1 3) (102.45823336)

 ** 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))
  )
Energies of displaced geometries. Check for precision!
Coordinate 0:  -76.0757370646 -76.0757370591
Coordinate 1:  -76.0757579294 -76.0757579290

Internal coordinate forces
-0.0000023749
-0.0000001527

******** 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  -0.1280803254
  1.0     1.00782503   0.0000000000   1.4248836743   1.0163638547
  1.0     1.00782503   0.0000000000  -1.4248836743   1.0163638547
                      -0.0000000000  -0.0000000000   0.0000002494
                      -0.0000000000  -0.0000001618  -0.0000001247
                      -0.0000000000   0.0000001618  -0.0000001247

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96711337)
    (2 1 3) (0.96711337)
Bends
    (3 2 1 3) (102.45823336)
 
 ** 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 CASSCF energy before step       -76.0757601115

Taking geometry step number 5

BuB^t Determinant: 2.370557e+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   -1.50263023   -0.00000237   -0.00000030   -1.50263053
 2    1.67645411   -0.00000015   -0.00000013    1.67645399
   MAX force:    0.0000023749   RMS force:    0.0000016828

MAX force is < 1.0e-05.  Optimization is complete.
Final CASSCF energy is  -76.0757601115
The Optimized geometry in a.u.
  (  O   0.0000000000   0.0000000000  -0.1280803254 )
  (  H   0.0000000000   1.4248836743   1.0163638547 )
  (  H   0.0000000000  -1.4248836743   1.0163638547 )
  zmat = ( 
    ( O )
    ( H  1    0.96711)
    ( H  1    0.96711 2  102.45823)
  )


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


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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:20:05 2008

Total PSI3 wall time        245 seconds =       4.08 minutes
******************************************************************************