******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:20:05 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 analytic gradients.

The following programs will be executed:

 input
 REPEAT 20
 20
  cints
  cscf
  detcasman
  transqt --backtr
  oeprop
  cints --deriv1
  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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user time   =       0.04 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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             ------------------------------------------

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

  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      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

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

  level shift                      = 0.100000

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

  keeping integrals in 114320 bytes of core

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

  Using core guess to determine occupations


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

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

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

Orbital energies (a.u.):

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


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


      * SCF total energy   =     -76.017296571842
        kinetic energy     =      75.657182102721
        nuc. attr. energy  =    -198.046615211838
        elec. rep. energy  =      46.372136537275
        potential energy   =    -151.674478674563
        virial theorem     =       1.995262729861
        wavefunction norm  =       1.000000000000
******************************************************************************
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Wed Mar 12 18:20:06 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 18:20:06 2008


*******************************************************
                   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      0.000146
 Write     0.000126
 Sigma1    0.000000
 Sigma2    0.000043
 Sigma3    0.000121
 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 18:20:07 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
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 continuing ...
Forming approximate diagonal orbital Hessian
Warning: diis matrix near-singular
Determinant is -1.808E-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 = -76.073865005   Delta_E -2.379E+01   Delta_C  4.086E-05  
Iter  1  Root  1 = -76.073865007   Delta_E -1.461E-09   Delta_C  1.607E-05  
Iter  2  Root  1 = -76.073865007   Delta_E -9.080E-11   Delta_C  4.840E-06  
Iter  3  Root  1 = -76.073865007   Delta_E -9.074E-12   Delta_C  1.054E-06  
Iter  4  Root  1 = -76.073865007   Delta_E -3.730E-13   Delta_C  2.016E-07  
Iter  5  Root  1 = -76.073865007   Delta_E -1.421E-14   Delta_C  2.861E-08 c

* ROOT 1 CI total energy = -76.0738650069023

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 -2.009E-21

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999
Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.073865007   Delta_E -2.379E+01   Delta_C  1.724E-06  
Iter  1  Root  1 = -76.073865007   Delta_E -2.206E-12   Delta_C  6.660E-07  
Iter  2  Root  1 = -76.073865007   Delta_E -1.457E-13   Delta_C  2.110E-07  
Iter  3  Root  1 = -76.073865007   Delta_E -1.421E-14   Delta_C  3.298E-08 c

* ROOT 1 CI total energy = -76.0738650069038

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 =  -76.073865006902

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



******************************************************************************
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user time   =       0.00 seconds =       0.00 minutes
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total time  =         22 seconds =       0.37 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:28 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CASSCF
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    8
	 A2 	   2	   2	    0	    0	    0	    2	    2
	 B1 	   4	   4	    0	    1	    0	    3	    3
	 B2 	   7	   7	    0	    1	    0	    6	    5

	Nuclear Repulsion Energy    =         8.8046872910
	Total SCF Energy            =       -76.0172965718

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:28 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:28 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '6-31G** CASSCF H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99545434
     1      2          0        0.91275899
     1      3          0        0.90432056
     1      4          1        1.14758235
     1      5          1        0.78923608
     1      6          1        0.91582518
     1      7          1        0.83218273
     1      8          1        0.46003014
     1      9          1        0.63295824
     1     10          2        0.00500316
     1     11          2        0.00000000
     1     12          2        0.00187311
     1     13          2        0.01037898
     1     14          2        0.01428589
     1     15          2        0.00426083
     2     16          0        0.47842352
     2     17          0        0.17387919
     2     18          1        0.00885123
     2     19          1        0.01434770
     2     20          1        0.01142307
     3     21          0        0.47842352
     3     22          0        0.17387919
     3     23          1        0.00885123
     3     24          1        0.01434770
     3     25          1        0.01142307


 -Atomic bond populations :

           1           2           3

    1   7.0917891   0.2746759   0.2746759
    2   0.2746759   0.3597726  -0.0245092
    3   0.2746759  -0.0245092   0.3597726


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.626151        -0.626151
       2            0.686925        +0.313075
       3            0.686925        +0.313075


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000         -0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =  -0.00000 D  =  -3.23839856e-45 C*m  =  -0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   1.32736149e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.06963 D  =   6.90354996e-30 C*m  =   0.81425555 a.u.
    |mu|   =   2.06963 D  =   6.90354996e-30 C*m  =   0.81425555 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
         -0.0000000000          0.0000000000          0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1315101651
    2      1           -0.0000000000          1.4799409967          1.0435808775
    3      1           -0.0000000000         -1.4799409967          1.0435808775


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.31200668     0.00000000   -0.00000000   -0.12313192
       2       -1.01363559    -0.00000000   -0.01463793   -0.01504053
       3       -1.01363559    -0.00000000    0.01463793   -0.01504053


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1215.00272002        -1218.57859370        -1217.32904626
       2             -1.39955528           -1.79780252           -1.66235148
       3             -1.39955528           -1.79780252           -1.66235148

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.47643471
       3             -0.00000000            0.00000000           -1.47643471


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.96739997           -1.60847371           -0.35892626
       2              0.22034781           -0.17789942           -0.04244839
       3              0.22034781           -0.17789942           -0.04244839

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000           -0.00000000            0.00000000
       2              0.00000000            0.00000000            1.47643471
       3             -0.00000000            0.00000000           -1.47643471


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.53021529
       2              0.38672338
       3              0.38672338


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

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

    Mass-velocity (p^4) term     :   -0.245488739972276
    One-electron Darwin term     :   0.194480645630243
    Total one-electron MVD terms :   -0.051008094342034

******************************************************************************
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******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

  -CALCULATION CONSTANTS:
    Label                       = 6-31G** 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CASSCF forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.030792982352
       2        0.000000000000     0.024490616037     0.015396491176
       3        0.000000000000    -0.024490616037     0.015396491176

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
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user time   =       0.09 seconds =       0.00 minutes
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	------------------------------------------------------
	    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  -0.0307929824
                       0.0000000000   0.0244906160   0.0153964912
                       0.0000000000  -0.0244906160   0.0153964912

Generating simple internals

Searching for geometrical constraints...none found.

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

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

Current CASSCF energy before step       -76.0738650069

Taking geometry step number 1

BuB^t Determinant: 2.370024e+00

Generating empirical Hessian.

Force Constants read from PSIF_OPTKING

No BFGS update performed.

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    1.00000000   -0.23689516   -0.03190695    0.96809305
 2    1.00000000   -0.23689516   -0.03190695    0.96809305
 3    1.79943446   -0.02612709   -0.03745503    1.76197943
   MAX force:    0.2368951621   RMS force:    0.1940113921

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.017405515223  0.000725171810
    3  0.000266487903  0.000000199884
    4  0.000000100769  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  -0.1302943972
  1.0   0.0000000000   1.4111662265   1.0339333177
  1.0   0.0000000000  -1.4111662265   1.0339333177

Geometry written to chkpt

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

******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:29 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 18:20:29 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 18:20:29 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      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1002075691344

  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 2.220167e-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 18:20:29 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 18:20:29 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 18:20:30 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          =        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):            -76.0172965718
Nuclear repulsion energy:      9.1002075691
One-electron energy:         -41.6206120896
Two-electron energy:          17.6538067936
Frozen core energy:          -61.1537654161
Total electronic energy:     -85.1205707122
Total SCF energy:            -76.0203631430

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

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07518159

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 = -76.074969193   Delta_E -2.402E+01   Delta_C  1.938E-02  
Iter  1  Root  1 = -76.075162840   Delta_E -1.936E-04   Delta_C  6.461E-03  
Iter  2  Root  1 = -76.075180932   Delta_E -1.809E-05   Delta_C  1.334E-03  
Iter  3  Root  1 = -76.075181582   Delta_E -6.499E-07   Delta_C  1.733E-04  
Iter  4  Root  1 = -76.075181593   Delta_E -1.088E-08   Delta_C  2.395E-05  
Iter  5  Root  1 = -76.075181593   Delta_E -1.898E-10   Delta_C  3.049E-06  
Iter  6  Root  1 = -76.075181593   Delta_E -3.581E-12   Delta_C  4.144E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  7  Root  1 = -76.075181593   Delta_E -7.105E-14   Delta_C  5.533E-08 c

* ROOT 1 CI total energy = -76.0751815927198


The 20 most important determinants

    1   -0.987984  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.077176  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.050080  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.048610  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.048610  (    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    0.028960  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028442  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.027734  (   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   -0.024213  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.024213  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018830  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018830  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016899  (   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      0.001087
 Write     0.000406
 Sigma1    0.000000
 Sigma2    0.000140
 Sigma3    0.000438
 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 18:20:30 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
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 = -76.075660081   Delta_E -2.402E+01   Delta_C  3.338E-03  
Iter  1  Root  1 = -76.075668667   Delta_E -8.586E-06   Delta_C  1.124E-03  
Iter  2  Root  1 = -76.075669122   Delta_E -4.550E-07   Delta_C  2.658E-04  
Iter  3  Root  1 = -76.075669149   Delta_E -2.709E-08   Delta_C  7.621E-05 c

* ROOT 1 CI total energy = -76.0756691492315

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 = -76.075690901   Delta_E -2.403E+01   Delta_C  2.291E-03  
Iter  1  Root  1 = -76.075694615   Delta_E -3.714E-06   Delta_C  8.156E-04  
Iter  2  Root  1 = -76.075694851   Delta_E -2.369E-07   Delta_C  2.358E-04  
Iter  3  Root  1 = -76.075694871   Delta_E -1.919E-08   Delta_C  3.560E-05 c

* ROOT 1 CI total energy = -76.0756948706820

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 = -76.075697790   Delta_E -2.403E+01   Delta_C  1.243E-03  
Iter  1  Root  1 = -76.075698913   Delta_E -1.123E-06   Delta_C  4.913E-04  
Iter  2  Root  1 = -76.075699005   Delta_E -9.151E-08   Delta_C  1.394E-04  
Iter  3  Root  1 = -76.075699012   Delta_E -7.425E-09   Delta_C  2.627E-05 c

* ROOT 1 CI total energy = -76.0756990121148

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 = -76.075699394   Delta_E -2.403E+01   Delta_C  1.914E-04  
Iter  1  Root  1 = -76.075699420   Delta_E -2.566E-08   Delta_C  7.039E-05  
Iter  2  Root  1 = -76.075699422   Delta_E -2.143E-09   Delta_C  2.190E-05  
Iter  3  Root  1 = -76.075699422   Delta_E -1.862E-10   Delta_C  4.117E-06 c

* ROOT 1 CI total energy = -76.0756994224009

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 = -76.075699543   Delta_E -2.403E+01   Delta_C  1.917E-04  
Iter  1  Root  1 = -76.075699567   Delta_E -2.362E-08   Delta_C  7.845E-05  
Iter  2  Root  1 = -76.075699569   Delta_E -2.361E-09   Delta_C  2.026E-05  
Iter  3  Root  1 = -76.075699569   Delta_E -1.558E-10   Delta_C  4.754E-06  
Iter  4  Root  1 = -76.075699569   Delta_E -6.992E-12   Delta_C  7.194E-07 c

* ROOT 1 CI total energy = -76.0756995692242

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 = -76.075699617   Delta_E -2.403E+01   Delta_C  6.283E-05  
Iter  1  Root  1 = -76.075699619   Delta_E -2.227E-09   Delta_C  1.964E-05  
Iter  2  Root  1 = -76.075699619   Delta_E -1.410E-10   Delta_C  5.558E-06  
Iter  3  Root  1 = -76.075699619   Delta_E -1.086E-11   Delta_C  1.269E-06 c

* ROOT 1 CI total energy = -76.0756996191857

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 = -76.075699673   Delta_E -2.404E+01   Delta_C  6.948E-05  
Iter  1  Root  1 = -76.075699675   Delta_E -2.024E-09   Delta_C  1.636E-05  
Iter  2  Root  1 = -76.075699675   Delta_E -9.582E-11   Delta_C  4.608E-06  
Iter  3  Root  1 = -76.075699675   Delta_E -7.152E-12   Delta_C  8.309E-07 c

* ROOT 1 CI total energy = -76.0756996750505

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 -8.524E-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 = -76.075699718   Delta_E -2.404E+01   Delta_C  7.557E-05  
Iter  1  Root  1 = -76.075699720   Delta_E -2.167E-09   Delta_C  1.634E-05  
Iter  2  Root  1 = -76.075699721   Delta_E -1.028E-10   Delta_C  3.841E-06  
Iter  3  Root  1 = -76.075699721   Delta_E -5.567E-12   Delta_C  7.726E-07 c

* ROOT 1 CI total energy = -76.0756997205732

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 -7.989E-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 = -76.075699729   Delta_E -2.404E+01   Delta_C  3.997E-05  
Iter  1  Root  1 = -76.075699730   Delta_E -6.118E-10   Delta_C  7.977E-06  
Iter  2  Root  1 = -76.075699730   Delta_E -2.392E-11   Delta_C  2.070E-06  
Iter  3  Root  1 = -76.075699730   Delta_E -1.684E-12   Delta_C  3.777E-07 c

* ROOT 1 CI total energy = -76.0756997298019

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 -8.303E-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 = -76.075699730   Delta_E -2.405E+01   Delta_C  1.537E-05  
Iter  1  Root  1 = -76.075699730   Delta_E -1.004E-10   Delta_C  2.748E-06  
Iter  2  Root  1 = -76.075699730   Delta_E -2.782E-12   Delta_C  6.265E-07  
Iter  3  Root  1 = -76.075699730   Delta_E -1.457E-13   Delta_C  2.226E-07 c

* ROOT 1 CI total energy = -76.0756997304569

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 -1.420E-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 = -76.075699730   Delta_E -2.405E+01   Delta_C  2.228E-06  
Iter  1  Root  1 = -76.075699730   Delta_E -2.196E-12   Delta_C  4.883E-07  
Iter  2  Root  1 = -76.075699730   Delta_E -8.527E-14   Delta_C  1.251E-07  
Iter  3  Root  1 = -76.075699730   Delta_E -7.105E-15   Delta_C  3.890E-08 c

* ROOT 1 CI total energy = -76.0756997304712

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 = -76.075699730   Delta_E -2.405E+01   Delta_C  3.262E-07  
Iter  1  Root  1 = -76.075699730   Delta_E -5.684E-14   Delta_C  9.224E-08 c

* ROOT 1 CI total energy = -76.0756997304718

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 =  -76.075699730471

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



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

	Input Parameters:
	-----------------
	Wavefunction           =  CASSCF
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    8
	 A2 	   2	   2	    0	    0	    0	    2	    2
	 B1 	   4	   4	    0	    1	    0	    3	    3
	 B2 	   7	   7	    0	    1	    0	    6	    5

	Nuclear Repulsion Energy    =         9.1002075691
	Total SCF Energy            =       -76.0172965718

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '6-31G** CASSCF H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99543721
     1      2          0        0.90897279
     1      3          0        0.89398891
     1      4          1        1.14568415
     1      5          1        0.80560690
     1      6          1        0.92584996
     1      7          1        0.83162304
     1      8          1        0.45287402
     1      9          1        0.62570637
     1     10          2        0.00543251
     1     11          2        0.00000000
     1     12          2        0.00209210
     1     13          2        0.00905253
     1     14          2        0.01504067
     1     15          2        0.00356981
     2     16          0        0.49497752
     2     17          0        0.15667945
     2     18          1        0.00999943
     2     19          1        0.01516782
     2     20          1        0.01271029
     3     21          0        0.49497752
     3     22          0        0.15667945
     3     23          1        0.00999943
     3     24          1        0.01516782
     3     25          1        0.01271029


 -Atomic bond populations :

           1           2           3

    1   7.0726236   0.2864542   0.2864542
    2   0.2864542   0.3569965  -0.0277544
    3   0.2864542  -0.0277544   0.3569965


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.620931        -0.620931
       2            0.689535        +0.310465
       3            0.689535        +0.310465


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -1.67482869e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.09698 D  =   6.99475129e-30 C*m  =   0.82501250 a.u.
    |mu|   =   2.09698 D  =   6.99475129e-30 C*m  =   0.82501250 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1302943972
    2      1            0.0000000000          1.4111662265          1.0339333177
    3      1            0.0000000000         -1.4111662265          1.0339333177


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.31664778     0.00000000    0.00000000   -0.12671274
       2       -1.01765997     0.00000000    0.01144813   -0.00103003
       3       -1.01765997     0.00000000   -0.01144813   -0.00103003


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.96891594        -1218.41147946        -1217.22637697
       2             -1.43747258           -1.92014280           -1.76791069
       3             -1.43747258           -1.92014280           -1.76791069

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60127310
       3              0.00000000            0.00000000           -1.60127310


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.90000819           -1.54255534           -0.35745285
       2              0.27103611           -0.21163411           -0.05940200
       3              0.27103611           -0.21163411           -0.05940200

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.60127310
       3              0.00000000            0.00000000           -1.60127310


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.50605655
       2              0.40787640
       3              0.40787640


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

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

    Mass-velocity (p^4) term     :   -0.245484978445147
    One-electron Darwin term     :   0.194468017952621
    Total one-electron MVD terms :   -0.051016960492526

******************************************************************************
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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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CASSCF forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.003965250206
       2        0.000000000000    -0.001554317314     0.001982625103
       3        0.000000000000     0.001554317314     0.001982625103

******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1302943972
  1.0     1.00782503   0.0000000000   1.4111662265   1.0339333177
  1.0     1.00782503   0.0000000000  -1.4111662265   1.0339333177
                       0.0000000000   0.0000000000  -0.0039652502
                       0.0000000000  -0.0015543173   0.0019826251
                       0.0000000000   0.0015543173   0.0019826251

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96809305)
    (2 1 3) (0.96809305)
Bends
    (3 2 1 3) (100.95398477)
 
 ** Taking normal optimization step. **

Current CASSCF energy before step       -76.0756997305

Taking geometry step number 2

BuB^t Determinant: 2.523405e+00

Force Constants read from PSIF_OPTKING

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

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96809305   -0.00051712   -0.00098591    0.96710714
 2    0.96809305   -0.00051712   -0.00098591    0.96710714
 3    1.76197943    0.02008705    0.02565141    1.78763083
   MAX force:    0.0200870526   RMS force:    0.0116049486

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.005452560876  0.000066626188
    3  0.000036991448  0.000000001179
    4  0.000000000432  0.000000000000
Convergence to displaced geometry took 4 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1281275476
  1.0   0.0000000000   1.4245295622   1.0167385804
  1.0   0.0000000000  -1.4245295622   1.0167385804

Geometry written to chkpt

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

******************************************************************************
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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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             ------------------------------------------

                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      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1057997163380

  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 2.219549e-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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*******************************************************
                   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          =        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):            -76.0172965718
Nuclear repulsion energy:      9.1057997163
One-electron energy:         -41.6592650739
Two-electron energy:          17.6644797644
Frozen core energy:          -61.1322877840
Total electronic energy:     -85.1270730936
Total SCF energy:            -76.0212733772

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

 CI vector/subblock length = 65

*** H0 Block Eigenvalue = -76.07573961

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 = -76.075733162   Delta_E -2.405E+01   Delta_C  2.918E-03  
Iter  1  Root  1 = -76.075738938   Delta_E -5.776E-06   Delta_C  1.243E-03  
Iter  2  Root  1 = -76.075739570   Delta_E -6.328E-07   Delta_C  3.213E-04  
Iter  3  Root  1 = -76.075739611   Delta_E -4.064E-08   Delta_C  8.388E-05  
Iter  4  Root  1 = -76.075739613   Delta_E -2.256E-09   Delta_C  1.109E-05  
Iter  5  Root  1 = -76.075739613   Delta_E -3.880E-11   Delta_C  1.648E-06  
Iter  6  Root  1 = -76.075739613   Delta_E -9.450E-13   Delta_C  2.232E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  7  Root  1 = -76.075739613   Delta_E -1.776E-14   Delta_C  2.838E-08 c

* ROOT 1 CI total energy = -76.0757396133229


The 20 most important determinants

    1   -0.988337  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076476  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049628  (    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    0.030342  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030342  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029738  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029738  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028655  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028114  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026999  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024315  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024315  (    7,    3)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 B  2B2 A  
   15   -0.023770  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023770  (   10,    9)  2A1 X  3A1 B  4A1 B  1B1 X  1B2 A  2B2 A  
   17   -0.018907  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018907  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016971  (   11,   11)  3A1 X  1B1 X  1B2 X  2B2 X  
   20    0.015107  (   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      0.001083
 Write     0.000334
 Sigma1    0.000000
 Sigma2    0.000143
 Sigma3    0.000451
 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 18:20:45 2008

user time   =       0.02 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 = -76.075758246   Delta_E -2.405E+01   Delta_C  7.944E-04  
Iter  1  Root  1 = -76.075758661   Delta_E -4.155E-07   Delta_C  2.349E-04  
Iter  2  Root  1 = -76.075758680   Delta_E -1.902E-08   Delta_C  6.058E-05  
Iter  3  Root  1 = -76.075758682   Delta_E -1.268E-09   Delta_C  1.257E-05 c

* ROOT 1 CI total energy = -76.0757586817115

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 = -76.075759782   Delta_E -2.405E+01   Delta_C  3.822E-04  
Iter  1  Root  1 = -76.075759864   Delta_E -8.222E-08   Delta_C  1.235E-04  
Iter  2  Root  1 = -76.075759869   Delta_E -4.886E-09   Delta_C  3.389E-05  
Iter  3  Root  1 = -76.075759869   Delta_E -3.816E-10   Delta_C  5.348E-06 c

* ROOT 1 CI total energy = -76.0757598692990

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  2.593E-04  
Iter  1  Root  1 = -76.075760015   Delta_E -3.134E-08   Delta_C  7.617E-05  
Iter  2  Root  1 = -76.075760017   Delta_E -1.874E-09   Delta_C  2.154E-05  
Iter  3  Root  1 = -76.075760017   Delta_E -1.667E-10   Delta_C  4.228E-06 c

* ROOT 1 CI total energy = -76.0757600171291

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  1.995E-04  
Iter  1  Root  1 = -76.075760070   Delta_E -1.887E-08   Delta_C  6.011E-05  
Iter  2  Root  1 = -76.075760072   Delta_E -1.237E-09   Delta_C  1.706E-05  
Iter  3  Root  1 = -76.075760072   Delta_E -1.073E-10   Delta_C  3.564E-06 c

* ROOT 1 CI total energy = -76.0757600716366

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  7.544E-05  
Iter  1  Root  1 = -76.075760078   Delta_E -2.672E-09   Delta_C  1.692E-05  
Iter  2  Root  1 = -76.075760078   Delta_E -1.040E-10   Delta_C  5.758E-06  
Iter  3  Root  1 = -76.075760078   Delta_E -1.221E-11   Delta_C  1.338E-06 c

* ROOT 1 CI total energy = -76.0757600781818

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 = -76.075760079   Delta_E -2.405E+01   Delta_C  1.239E-05  
Iter  1  Root  1 = -76.075760079   Delta_E -7.025E-11   Delta_C  3.231E-06  
Iter  2  Root  1 = -76.075760079   Delta_E -4.238E-12   Delta_C  8.901E-07  
Iter  3  Root  1 = -76.075760079   Delta_E -3.126E-13   Delta_C  2.403E-07 c

* ROOT 1 CI total energy = -76.0757600794258

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  6.397E-06  
Iter  1  Root  1 = -76.075760080   Delta_E -1.587E-11   Delta_C  1.107E-06  
Iter  2  Root  1 = -76.075760080   Delta_E -4.761E-13   Delta_C  2.879E-07 c

* ROOT 1 CI total energy = -76.0757600802062

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 -3.278E-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 = -76.075760082   Delta_E -2.405E+01   Delta_C  1.232E-05  
Iter  1  Root  1 = -76.075760082   Delta_E -6.002E-11   Delta_C  2.231E-06  
Iter  2  Root  1 = -76.075760082   Delta_E -1.933E-12   Delta_C  6.471E-07  
Iter  3  Root  1 = -76.075760082   Delta_E -1.599E-13   Delta_C  1.429E-07 c

* ROOT 1 CI total energy = -76.0757600815901

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 -1.019E-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 = -76.075760082   Delta_E -2.405E+01   Delta_C  9.251E-06  
Iter  1  Root  1 = -76.075760082   Delta_E -3.174E-11   Delta_C  2.057E-06  
Iter  2  Root  1 = -76.075760082   Delta_E -1.606E-12   Delta_C  4.610E-07  
Iter  3  Root  1 = -76.075760082   Delta_E -8.527E-14   Delta_C  7.791E-08 c

* ROOT 1 CI total energy = -76.0757600819826

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 -6.293E-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 = -76.075760082   Delta_E -2.405E+01   Delta_C  1.703E-06  
Iter  1  Root  1 = -76.075760082   Delta_E -1.545E-12   Delta_C  5.628E-07  
Iter  2  Root  1 = -76.075760082   Delta_E -1.279E-13   Delta_C  1.365E-07  
Iter  3  Root  1 = -76.075760082   Delta_E -3.553E-15   Delta_C  2.950E-08 c

* ROOT 1 CI total energy = -76.0757600819949

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 -1.451E-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 = -76.075760082   Delta_E -2.405E+01   Delta_C  5.112E-07  
Iter  1  Root  1 = -76.075760082   Delta_E -1.918E-13   Delta_C  1.930E-07  
Iter  2  Root  1 = -76.075760082   Delta_E -1.421E-14   Delta_C  5.242E-08 c

* ROOT 1 CI total energy = -76.0757600819956

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 =  -76.075760081995

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:59 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =         15 seconds =       0.25 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:20:59 2008


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

	Input Parameters:
	-----------------
	Wavefunction           =  CASSCF
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    8
	 A2 	   2	   2	    0	    0	    0	    2	    2
	 B1 	   4	   4	    0	    1	    0	    3	    3
	 B2 	   7	   7	    0	    1	    0	    6	    5

	Nuclear Repulsion Energy    =         9.1057997163
	Total SCF Energy            =       -76.0172965718

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:00 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:00 2008

    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '6-31G** CASSCF H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99542637
     1      2          0        0.90763081
     1      3          0        0.89274612
     1      4          1        1.14519137
     1      5          1        0.80456273
     1      6          1        0.93009444
     1      7          1        0.83209184
     1      8          1        0.45065078
     1      9          1        0.63066998
     1     10          2        0.00531831
     1     11          2        0.00000000
     1     12          2        0.00205406
     1     13          2        0.00921875
     1     14          2        0.01479480
     1     15          2        0.00333035
     2     16          0        0.49485564
     2     17          0        0.15534501
     2     18          1        0.01003034
     2     19          1        0.01533600
     2     20          1        0.01254265
     3     21          0        0.49485564
     3     22          0        0.15534501
     3     23          1        0.01003034
     3     24          1        0.01533600
     3     25          1        0.01254265


 -Atomic bond populations :

           1           2           3

    1   7.0735255   0.2872201   0.2872201
    2   0.2872201   0.3546801  -0.0268613
    3   0.2872201  -0.0268613   0.3546801


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.623781        -0.623781
       2            0.688110        +0.311890
       3            0.688110        +0.311890


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   3.38642640e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.07553 D  =   6.92322439e-30 C*m  =   0.81657609 a.u.
    |mu|   =   2.07553 D  =   6.92322439e-30 C*m  =   0.81657609 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1281275476
    2      1            0.0000000000          1.4245295622          1.0167385804
    3      1            0.0000000000         -1.4245295622          1.0167385804


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.31720551     0.00000000   -0.00000000   -0.12665117
       2       -1.01765498     0.00000000    0.00997347    0.00085100
       3       -1.01765498     0.00000000   -0.00997347    0.00085100


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.90039278        -1218.35638891        -1217.10775474
       2             -1.43579316           -1.92680396           -1.76125414
       3             -1.43579316           -1.92680396           -1.76125414

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.59610733
       3              0.00000000            0.00000000           -1.59610733


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.88778603           -1.56821010           -0.31957593
       2              0.27215726           -0.21885354           -0.05330373
       3              0.27215726           -0.21885354           -0.05330373

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.59610733
       3              0.00000000            0.00000000           -1.59610733


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.48678003
       2              0.40774313
       3              0.40774313


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

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

    Mass-velocity (p^4) term     :   -0.245467001097912
    One-electron Darwin term     :   0.194455096262340
    Total one-electron MVD terms :   -0.051011904835572

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:00 2008

user time   =       0.01 seconds =       0.00 minutes
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total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:00 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CASSCF forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000074474894
       2        0.000000000000    -0.000045203458     0.000037237447
       3        0.000000000000     0.000045203458     0.000037237447

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:00 2008

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

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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1281275476
  1.0     1.00782503   0.0000000000   1.4245295622   1.0167385804
  1.0     1.00782503   0.0000000000  -1.4245295622   1.0167385804
                       0.0000000000   0.0000000000  -0.0000744749
                       0.0000000000  -0.0000452035   0.0000372374
                       0.0000000000   0.0000452035   0.0000372374

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96710714)
    (2 1 3) (0.96710714)
Bends
    (3 2 1 3) (102.42370216)
 
 ** Taking normal optimization step. **

Current CASSCF energy before step       -76.0757600820

Taking geometry step number 3

BuB^t Determinant: 2.532276e+00

Force Constants read from PSIF_OPTKING

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

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96710714    0.00009810   -0.00000678    0.96710035
 2    0.96710714    0.00009810   -0.00000678    0.96710035
 3    1.78763083    0.00045689    0.00058676    1.78821759
   MAX force:    0.0004568914   RMS force:    0.0002756797

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000124837614  0.000000034065
    3  0.000000018932  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1280798718
  1.0   0.0000000000   1.4248553879   1.0163602557
  1.0   0.0000000000  -1.4248553879   1.0163602557

Geometry written to chkpt

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

******************************************************************************
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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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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      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1057808466226

  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 2.219594e-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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system time =       0.00 seconds =       0.00 minutes
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******************************************************************************
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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          =        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):            -76.0172965718
Nuclear repulsion energy:      9.1057808466
One-electron energy:         -41.6597534081
Two-electron energy:          17.6619852888
Frozen core energy:          -61.1293561569
Total electronic energy:     -85.1271242762
Total SCF energy:            -76.0213434296

*** 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 = 1e-08
RMS CI vector convergence = 1e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075760100   Delta_E -2.405E+01   Delta_C  6.012E-05  
Iter  1  Root  1 = -76.075760102   Delta_E -2.500E-09   Delta_C  2.410E-05  
Iter  2  Root  1 = -76.075760103   Delta_E -2.294E-10   Delta_C  6.485E-06  
Iter  3  Root  1 = -76.075760103   Delta_E -1.631E-11   Delta_C  1.741E-06  
Iter  4  Root  1 = -76.075760103   Delta_E -9.877E-13   Delta_C  2.346E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  5  Root  1 = -76.075760103   Delta_E -1.421E-14   Delta_C  3.484E-08 c

* ROOT 1 CI total energy = -76.0757601025259


The 20 most important determinants

    1   -0.988366  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076464  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049393  (    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    0.029858  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029858  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028776  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028194  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026733  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   13    0.024216  (    3,    7)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 A  2B2 B  
   14    0.024216  (    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   -0.018955  (    9,   11)  2A1 A  3A1 X  4A1 A  1B1 X  1B2 B  2B2 B  
   18   -0.018955  (   11,    9)  2A1 B  3A1 X  4A1 B  1B1 X  1B2 A  2B2 A  
   19    0.016976  (   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      0.000692
 Write     0.000256
 Sigma1    0.000000
 Sigma2    0.000108
 Sigma3    0.000360
 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 18:21:01 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 = -76.075760112   Delta_E -2.405E+01   Delta_C  1.738E-05  
Iter  1  Root  1 = -76.075760112   Delta_E -1.956E-10   Delta_C  4.905E-06  
Iter  2  Root  1 = -76.075760112   Delta_E -8.285E-12   Delta_C  1.296E-06  
Iter  3  Root  1 = -76.075760112   Delta_E -5.791E-13   Delta_C  2.671E-07 c

* ROOT 1 CI total energy = -76.0757601122138

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 = -76.075760113   Delta_E -2.405E+01   Delta_C  8.116E-06  
Iter  1  Root  1 = -76.075760113   Delta_E -3.532E-11   Delta_C  2.424E-06  
Iter  2  Root  1 = -76.075760113   Delta_E -1.879E-12   Delta_C  6.722E-07  
Iter  3  Root  1 = -76.075760113   Delta_E -1.492E-13   Delta_C  1.063E-07 c

* ROOT 1 CI total energy = -76.0757601127694

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 = -76.075760113   Delta_E -2.405E+01   Delta_C  5.559E-06  
Iter  1  Root  1 = -76.075760113   Delta_E -1.390E-11   Delta_C  1.527E-06  
Iter  2  Root  1 = -76.075760113   Delta_E -7.461E-13   Delta_C  4.422E-07  
Iter  3  Root  1 = -76.075760113   Delta_E -7.105E-14   Delta_C  8.652E-08 c

* ROOT 1 CI total energy = -76.0757601128318

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 = -76.075760113   Delta_E -2.405E+01   Delta_C  3.959E-06  
Iter  1  Root  1 = -76.075760113   Delta_E -7.198E-12   Delta_C  1.123E-06  
Iter  2  Root  1 = -76.075760113   Delta_E -4.263E-13   Delta_C  3.264E-07  
Iter  3  Root  1 = -76.075760113   Delta_E -3.908E-14   Delta_C  6.789E-08 c

* ROOT 1 CI total energy = -76.0757601128546

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 = -76.075760113   Delta_E -2.405E+01   Delta_C  1.748E-06  
Iter  1  Root  1 = -76.075760113   Delta_E -1.407E-12   Delta_C  3.902E-07  
Iter  2  Root  1 = -76.075760113   Delta_E -5.684E-14   Delta_C  1.322E-07  
Iter  3  Root  1 = -76.075760113   Delta_E -7.105E-15   Delta_C  3.086E-08 c

* ROOT 1 CI total energy = -76.0757601128576

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 =  -76.075760112855

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



******************************************************************************
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system time =       0.00 seconds =       0.00 minutes
total time  =          7 seconds =       0.12 minutes
******************************************************************************
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	**************************************************
	* TRANSQT:  Program to transform integrals from  *
	*           the SO basis to the MO basis.        *
	*                                                *
	*            Daniel, David, & Justin             *
	*                   Sept  1995                   *
	**************************************************

	Input Parameters:
	-----------------
	Wavefunction           =  CASSCF
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    8
	 A2 	   2	   2	    0	    0	    0	    2	    2
	 B1 	   4	   4	    0	    1	    0	    3	    3
	 B2 	   7	   7	    0	    1	    0	    6	    5

	Nuclear Repulsion Energy    =         9.1057808466
	Total SCF Energy            =       -76.0172965718

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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Wed Mar 12 18:21:08 2008

user time   =       0.02 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '6-31G** CASSCF H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99542613
     1      2          0        0.90760243
     1      3          0        0.89272400
     1      4          1        1.14518122
     1      5          1        0.80453267
     1      6          1        0.93018328
     1      7          1        0.83210260
     1      8          1        0.45060604
     1      9          1        0.63078359
     1     10          2        0.00531549
     1     11          2        0.00000000
     1     12          2        0.00205311
     1     13          2        0.00922311
     1     14          2        0.01478881
     1     15          2        0.00332543
     2     16          0        0.49484464
     2     17          0        0.15532305
     2     18          1        0.01003050
     2     19          1        0.01533951
     2     20          1        0.01253834
     3     21          0        0.49484464
     3     22          0        0.15532305
     3     23          1        0.01003050
     3     24          1        0.01533951
     3     25          1        0.01253834


 -Atomic bond populations :

           1           2           3

    1   7.0735566   0.2872310   0.2872310
    2   0.2872310   0.3546302  -0.0268404
    3   0.2872310  -0.0268404   0.3546302


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.623848        -0.623848
       2            0.688076        +0.311924
       3            0.688076        +0.311924


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =  -0.00000 D  =  -1.97081927e-45 C*m  =  -0.00000000 a.u.
    mu(Z)  =   2.07504 D  =   6.92158380e-30 C*m  =   0.81638259 a.u.
    |mu|   =   2.07504 D  =   6.92158380e-30 C*m  =   0.81638259 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1280798718
    2      1            0.0000000000          1.4248553879          1.0163602557
    3      1            0.0000000000         -1.4248553879          1.0163602557


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.31721566     0.00000000    0.00000000   -0.12664785
       2       -1.01765213     0.00000000    0.00992801    0.00088521
       3       -1.01765213     0.00000000   -0.00992801    0.00088521


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.89885625        -1218.35520392        -1217.10514232
       2             -1.43573636           -1.92688948           -1.76104982
       3             -1.43573636           -1.92688948           -1.76104982

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.59591739
       3              0.00000000            0.00000000           -1.59591739


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.88754458           -1.56880309           -0.31874149
       2              0.27215553           -0.21899759           -0.05315794
       3              0.27215553           -0.21899759           -0.05315794

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000           -0.00000000
       2              0.00000000            0.00000000            1.59591739
       3              0.00000000            0.00000000           -1.59591739


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.48635557
       2              0.40772915
       3              0.40772915


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

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

    Mass-velocity (p^4) term     :   -0.245466595615213
    One-electron Darwin term     :   0.194454809885112
    Total one-electron MVD terms :   -0.051011785730101

******************************************************************************
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******************************************************************************
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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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CASSCF forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000    -0.000002437212
       2        0.000000000000     0.000000771485     0.000001218606
       3        0.000000000000    -0.000000771485     0.000001218606

******************************************************************************
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user time   =       0.09 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes

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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1280798718
  1.0     1.00782503   0.0000000000   1.4248553879   1.0163602557
  1.0     1.00782503   0.0000000000  -1.4248553879   1.0163602557
                       0.0000000000   0.0000000000  -0.0000024372
                       0.0000000000   0.0000007715   0.0000012186
                       0.0000000000  -0.0000007715   0.0000012186

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96710035)
    (2 1 3) (0.96710035)
Bends
    (3 2 1 3) (102.45732082)
 
 ** Taking normal optimization step. **

Current CASSCF energy before step       -76.0757601129

Taking geometry step number 4

BuB^t Determinant: 2.532396e+00

Force Constants read from PSIF_OPTKING

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

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96710035   -0.00001124   -0.00000180    0.96709855
 2    0.96710035   -0.00001124   -0.00000180    0.96709855
 3    1.78821759    0.00000372    0.00000602    1.78822362
   MAX force:    0.0000112425   RMS force:    0.0000094275

Back-transformation to cartesian coordinates...
 Iter   RMS Delta(dx)   RMS Delta(dq)
    2  0.000001442841  0.000000000007
    3  0.000000000003  0.000000000000
Convergence to displaced geometry took 3 iterations.

New Cartesian Geometry in a.u.
  8.0   0.0000000000   0.0000000000  -0.1280791526
  1.0   0.0000000000   1.4248561777   1.0163545486
  1.0   0.0000000000  -1.4248561777   1.0163545486

Geometry written to chkpt

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

******************************************************************************
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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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******************************************************************************
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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      = FIRST
  convergence  = 10
  maxiter      = 100
  guess        = AUTO

  nuclear repulsion energy        9.1057969801684

  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 2.219588e-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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******************************************************************************
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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          =        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):            -76.0172965718
Nuclear repulsion energy:      9.1057969802
One-electron energy:         -41.6597215629
Two-electron energy:          17.6619295424
Frozen core energy:          -61.1293496639
Total electronic energy:     -85.1271416844
Total SCF energy:            -76.0213447042

*** 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 = 1e-08
RMS CI vector convergence = 1e-07

Attempting to use 1 previous converged vectors
Iter  0  Root  1 = -76.075760113   Delta_E -2.405E+01   Delta_C  1.567E-06  
Iter  1  Root  1 = -76.075760113   Delta_E -1.474E-12   Delta_C  6.040E-07  
Iter  2  Root  1 = -76.075760113   Delta_E -1.634E-13   Delta_C  1.486E-07  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  3  Root  1 = -76.075760113   Delta_E -3.553E-15   Delta_C  3.186E-08 c

* ROOT 1 CI total energy = -76.0757601128617


The 20 most important determinants

    1   -0.988367  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2    0.076464  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3    0.049388  (    4,    4)  2A1 X  4A1 X  1B1 X  1B2 X  
    4    0.047942  (    4,    6)  2A1 X  3A1 B  4A1 A  1B1 X  1B2 A  2B2 B  
    5    0.047942  (    6,    4)  2A1 X  3A1 A  4A1 B  1B1 X  1B2 B  2B2 A  
    6    0.030461  (    4,    5)  2A1 A  3A1 B  4A1 X  1B1 X  1B2 X  
    7    0.030461  (    5,    4)  2A1 B  3A1 A  4A1 X  1B1 X  1B2 X  
    8    0.029861  (    5,    6)  2A1 B  3A1 X  4A1 A  1B1 X  1B2 A  2B2 B  
    9    0.029861  (    6,    5)  2A1 A  3A1 X  4A1 B  1B1 X  1B2 B  2B2 A  
   10    0.028779  (    5,    5)  3A1 X  4A1 X  1B1 X  1B2 X  
   11    0.028196  (    9,    9)  2A1 X  3A1 X  4A1 X  1B1 X  
   12    0.026727  (   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   -0.023728  (    9,   10)  2A1 X  3A1 A  4A1 A  1B1 X  1B2 B  2B2 B  
   16   -0.023728  (   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    0.016976  (   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      0.000366
 Write     0.000175
 Sigma1    0.000000
 Sigma2    0.000074
 Sigma3    0.000235
 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

******************************************************************************
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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 = -76.075760113   Delta_E -2.405E+01   Delta_C  3.039E-07  
Iter  1  Root  1 = -76.075760113   Delta_E -6.395E-14   Delta_C  9.538E-08 c

* ROOT 1 CI total energy = -76.0757601128644

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 =  -76.075760112862

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



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

	Input Parameters:
	-----------------
	Wavefunction           =  CASSCF
	Reference orbitals     =  RHF
	Backtrans              =  Yes
	Print MOs              =  No
	Freeze Core            =  No
	Delete Restricted Docc =  No
	Do All TEI             =  No
	Memory (Mbytes)        =  256.0
	Max Buckets            =  499
	First Tmp File         =  150
	Presort File           =  41
	Source TEI File        =  74
	Opdm In File           =  73
	Opdm Out File          =  76
	Lag In File            =  75
	Keep Presort           =  No
	J File                 =  91
	Keep J                 =  No
	M File                 =  77
	Bare OEI file          =  35
	Frozen Core OEI file   =  35
	Sorted TEI file        =  72
	Delete TEI source file =  Yes
	Add TPDM Ref Part      =  No
	Do Bare OEI tranform   =  No
	Do FZC  OEI tranform   =  No
	Tolerance              =  1.0e-14
	Print Level            =  1
	Print TE Ints          =  No
	Print OE Ints          =  No
	Print Sorted TE Ints   =  No
	Print Sorted OE Ints   =  No
	Reorder MOs            =  No
	Check C Orthonormality =  No
	QRHF orbitals          =  No
	IVO orbitals           =  No
	Pitzer                 =  No

	Chkpt File Parameters:
	------------------
	Number of irreps = 4
	Number of SOs    = 25
	Number of MOs    = 25

	Label	# SOs	# MOs	# FZDC	# DOCC	# SOCC	# VIRT	# FZVR
	-----	-----	-----	------	------	------	------	------
	 A1 	   12	   12	    0	    3	    0	    9	    8
	 A2 	   2	   2	    0	    0	    0	    2	    2
	 B1 	   4	   4	    0	    1	    0	    3	    3
	 B2 	   7	   7	    0	    1	    0	    6	    5

	Nuclear Repulsion Energy    =         9.1057969802
	Total SCF Energy            =       -76.0172965718

	Pre-sorting two-electron ints...


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

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

	Transformation finished.
	Two-electron integrals written to file77.

	Transforming one-electron integrals...
	One-pdm and lagrangian written to file76.
******************************************************************************
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******************************************************************************
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    **********************************************
    *                    OEPROP                  *
    *          A simple property program         *
    *              by a big TOOL fan             *
    **********************************************


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

  Title : '6-31G** CASSCF H2O'

  List of PARAMETERS :
    # of atoms                 =      3
    # of molecular orbitals    =     25
    # of basis functions       =     25
    # of atomic orbitals       =     25
    # of irreps                =      4
    Total charge               =      0
    # of unique shells         =     12
    # of primitives            =     20
    Print level                =      1

  List of GRID PARAMETERS :
    GRID_ORIGIN                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_X                =	(  0.00000  0.00000  0.00000 )
    GRID_STEP_Y                =	(  0.00000  0.00000  0.00000 )
    NIX                        =	  11
    NIY                        =	  11
    GRID_ZMIN                  =	   0.00000
    GRID_ZMAX                  =	   3.00000

	Densities available up to root 1
	** Analyzing density number 1 **
 --------------------------------------------------------------
   ** Mulliken population analysis of one-particle density **
 --------------------------------------------------------------

 -Gross orbital populations :

  Center   AO          L          Q(AO)
  ------  ----        ---      -----------
     1      1          0        1.99542613
     1      2          0        0.90760198
     1      3          0        0.89272294
     1      4          1        1.14518105
     1      5          1        0.80453307
     1      6          1        0.93018510
     1      7          1        0.83210264
     1      8          1        0.45060470
     1      9          1        0.63078416
     1     10          2        0.00531552
     1     11          2        0.00000000
     1     12          2        0.00205311
     1     13          2        0.00922312
     1     14          2        0.01478878
     1     15          2        0.00332536
     2     16          0        0.49484530
     2     17          0        0.15532235
     2     18          1        0.01003057
     2     19          1        0.01533960
     2     20          1        0.01253835
     3     21          0        0.49484530
     3     22          0        0.15532235
     3     23          1        0.01003057
     3     24          1        0.01533960
     3     25          1        0.01253835


 -Atomic bond populations :

           1           2           3

    1   7.0735556   0.2872316   0.2872316
    2   0.2872316   0.3546299  -0.0268404
    3   0.2872316  -0.0268404   0.3546299


 -Gross atomic populations and net charges :

    Center    Atomic Population    Net Charge
    ------    -----------------    ----------
       1            8.623848        -0.623848
       2            0.688076        +0.311924
       3            0.688076        +0.311924


 --------------------------------------------------------------
                *** Electric multipole moments ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000          0.0000000000

 -Electric dipole moment (expectation values) :

    mu(X)  =   0.00000 D  =   0.00000000e+00 C*m  =   0.00000000 a.u.
    mu(Y)  =   0.00000 D  =   8.94957856e-45 C*m  =   0.00000000 a.u.
    mu(Z)  =   2.07503 D  =   6.92155640e-30 C*m  =   0.81637936 a.u.
    |mu|   =   2.07503 D  =   6.92155640e-30 C*m  =   0.81637936 a.u.


 --------------------------------------------------------------
              *** Electronic angular momentum ***
 --------------------------------------------------------------

 -Coordinates of the reference point (a.u.) :
           x                     y                     z
  --------------------  --------------------  --------------------
          0.0000000000          0.0000000000         -0.0000000000

 -Electronic angular momentum (expectation values) :

    Lx  =   0.00000000 a.u.
    Ly  =   0.00000000 a.u.
    Lz  =   0.00000000 a.u.


 --------------------------------------------------------------
      *** Electrostatic  properties at atomic centers ***
 --------------------------------------------------------------

 -Coordinates of atomic centers (a.u.):
    #   Charge           x                     y                     z
   ---  ------  --------------------  --------------------  --------------------
    1      8            0.0000000000          0.0000000000         -0.1280791526
    2      1            0.0000000000          1.4248561777          1.0163545486
    3      1            0.0000000000         -1.4248561777          1.0163545486


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

    Center         phi            Ex             Ey           Ez
    ------    ------------   ------------  ------------  ------------
       1      -22.31721616     0.00000000    0.00000000   -0.12664786
       2       -1.01765219     0.00000000    0.00992910    0.00088666
       3       -1.01765219     0.00000000   -0.00992910    0.00088666


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

    Center           XX                    YY                    ZZ
    ------  --------------------  --------------------  --------------------
       1          -1214.89884773        -1218.35519441        -1217.10511552
       2             -1.43573718           -1.92689736           -1.76105272
       3             -1.43573718           -1.92689736           -1.76105272

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.59592173
       3              0.00000000            0.00000000           -1.59592173


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

    Center        XX - RR/3             YY - RR/3             ZZ - RR/3
    ------  --------------------  --------------------  --------------------
       1              1.88753815           -1.56880852           -0.31872963
       2              0.27215858           -0.21900161           -0.05315697
       3              0.27215858           -0.21900161           -0.05315697

    Center           XY                    XZ                    YZ
    ------  --------------------  --------------------  --------------------
       1              0.00000000            0.00000000            0.00000000
       2              0.00000000            0.00000000            1.59592173
       3              0.00000000            0.00000000           -1.59592173


 -Electron density (a.u.):

    Center           rho
    ------  --------------------
       1            290.48635200
       2              0.40773008
       3              0.40773008


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

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

    Mass-velocity (p^4) term     :   -0.245466593417147
    One-electron Darwin term     :   0.194454807652534
    Total one-electron MVD terms :   -0.051011785764613

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:13 2008

user time   =       0.01 seconds =       0.00 minutes
system time =       0.00 seconds =       0.00 minutes
total time  =          1 seconds =       0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:13 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
  Rotational invariance condition satisfied.
  |X cross Grad| =  0.000000000000   (it is the accuracy of the computed forces)
  So long..


  -CASSCF forces in the reference frame (a.u.):
     Atom            X                  Y                   Z
    ------   -----------------  -----------------  -----------------
       1        0.000000000000     0.000000000000     0.000000558718
       2        0.000000000000    -0.000000175249    -0.000000279359
       3        0.000000000000     0.000000175249    -0.000000279359

******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:21:13 2008

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

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

Cartesian geometry and possibly gradient in a.u. with masses
  8.0    15.99491462   0.0000000000   0.0000000000  -0.1280791526
  1.0     1.00782503   0.0000000000   1.4248561777   1.0163545486
  1.0     1.00782503   0.0000000000  -1.4248561777   1.0163545486
                       0.0000000000   0.0000000000   0.0000005587
                       0.0000000000  -0.0000001752  -0.0000002794
                       0.0000000000   0.0000001752  -0.0000002794

Searching for geometrical constraints...none found.

Simple Internal Coordinates and Values
Stretches
    (1 1 2) (0.96709855)
    (2 1 3) (0.96709855)
Bends
    (3 2 1 3) (102.45766599)
 
 ** Taking normal optimization step. **

Current CASSCF energy before step       -76.0757601129

Taking geometry step number 5

BuB^t Determinant: 2.532406e+00

Force Constants read from PSIF_OPTKING

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

Scaling displacements by 1.000000

Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
       Value         Force        Displacement  New Value
 1    0.96709855    0.00000257    0.00000034    0.96709889
 2    0.96709855    0.00000257    0.00000034    0.96709889
 3    1.78822362   -0.00000086   -0.00000113    1.78822248
   MAX force:    0.0000025669   RMS force:    0.0000021540

MAX force is < 1.0e-05.  Optimization is complete.
Final CASSCF energy is  -76.0757601129
The Optimized geometry in a.u.
  (  O   0.0000000000   0.0000000000  -0.1280791526 )
  (  H   0.0000000000   1.4248561777   1.0163545486 )
  (  H   0.0000000000  -1.4248561777   1.0163545486 )
  zmat = ( 
    ( O )
    ( H  1    0.96710)
    ( H  1    0.96710 2  102.45767)
  )


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


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

PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:21:13 2008

Total PSI3 wall time         68 seconds =       1.13 minutes
******************************************************************************