******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:15:38 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 RASSCF energy computation.

The following programs will be executed:

 input
 cints
 cscf
 detcasman
 psiclean

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

  LABEL       =	6-31G** RASSCF 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   =       0.03 seconds =       0.00 minutes
system time =       0.01 seconds =       0.00 minutes
total time  =          0 seconds =       0.00 minutes
******************************************************************************
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                  --------------------------------------------
                    CINTS: An integrals program written in C
                     Justin T. Fermann and Edward F. Valeev
                  --------------------------------------------


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

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

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

    Wrote 13617 two-electron integrals to IWL file 33

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

                CSCF3.0: An SCF program written in C

              Written by too many people to mention here

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

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

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

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

  level shift                      = 0.100000

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

  keeping integrals in 114320 bytes of core

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

  Using core guess to determine occupations


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

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

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

Orbital energies (a.u.):

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


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


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

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



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

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




PARAMETERS: 
   EX LVL        =        2      H0 BLOCKSIZE =      400
   VAL EX LVL    =        0      H0 GUESS SIZE=      400
   H0COUPLINGSIZE=        0      H0 COUPLING  =       no
   NPRINT        =       20      MAX DET      =    10000
   MAXITER       =       12      FREEZE CORE  =      yes
   NUM ROOTS     =        1      ICORE        =        1
   PRINT         =        1      FCI          =       no
   CONV          =      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 
   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     =        3      A RAS3 MAX   =        2
   RAS1 MIN     =        8      B RAS3 MAX   =        2
   A RAS1 LVL   =        3      RAS4 LVL     =        6
   A RAS1 MIN   =        3      A RAS4 MAX   =        0
   A RAS1 MAX   =        5      B RAS4 MAX   =        0
   B RAS1 LVL   =        3      RAS4 MAX     =        0
   B RAS1 MIN   =        3      A RAS34 MAX  =        2
   B RAS1 MAX   =        5      B RAS34 MAX  =        2
   RAS3 LVL     =        4      RAS34 MAX    =        2
   RAS3 MAX     =        2

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


There are 15 alpha strings
There are 15 beta strings
CI space contains    9 blocks

CI space requires 31 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 = 31

*** H0 Block Eigenvalue = -76.02968302

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 = -76.029683021   Delta_E -2.362E+01   Delta_C  1.340E-13  
Warning: Norm of correction (root 0) is < 1.0E-13
Iter  1  Root  1 = -76.029683021   Delta_E  0.000E+00   Delta_C  1.347E-12 c

* ROOT 1 CI total energy = -76.0296830210809


The 20 most important determinants

    1    0.995725  (    3,    3)  2A1 X  3A1 X  1B1 X  1B2 X  
    2   -0.047200  (    6,    6)  2A1 X  3A1 X  1B1 X  2B2 X  
    3   -0.028090  (    4,    6)  2A1 X  3A1 B  1B1 X  1B2 A  4A1 A  2B2 B  
    4   -0.028090  (    6,    4)  2A1 X  3A1 A  1B1 X  1B2 B  4A1 B  2B2 A  
    5   -0.026911  (    4,    4)  2A1 X  1B1 X  1B2 X  4A1 X  
    6   -0.018362  (    5,    6)  2A1 B  3A1 X  1B1 X  1B2 A  4A1 A  2B2 B  
    7   -0.018362  (    6,    5)  2A1 A  3A1 X  1B1 X  1B2 B  4A1 B  2B2 A  
    8   -0.018302  (    9,    9)  2A1 X  3A1 X  1B1 X  4A1 X  
    9   -0.016443  (    4,    5)  2A1 A  3A1 B  1B1 X  1B2 X  4A1 X  
   10   -0.016443  (    5,    4)  2A1 B  3A1 A  1B1 X  1B2 X  4A1 X  
   11   -0.015785  (   10,   10)  2A1 X  1B1 X  1B2 X  2B2 X  
   12   -0.014846  (    5,    5)  3A1 X  1B1 X  1B2 X  4A1 X  
   13    0.014474  (    3,    7)  2A1 X  3A1 A  1B1 X  1B2 A  4A1 B  2B2 B  
   14    0.014474  (    7,    3)  2A1 X  3A1 B  1B1 X  1B2 B  4A1 A  2B2 A  
   15    0.013666  (    3,    4)  2A1 X  3A1 A  1B1 X  1B2 X  4A1 B  
   16    0.013666  (    4,    3)  2A1 X  3A1 B  1B1 X  1B2 X  4A1 A  
   17   -0.013616  (    9,   10)  2A1 X  3A1 A  1B1 X  1B2 B  4A1 A  2B2 B  
   18   -0.013616  (   10,    9)  2A1 X  3A1 B  1B1 X  1B2 A  4A1 B  2B2 A  
   19    0.011604  (    3,    6)  2A1 X  3A1 X  1B1 X  1B2 A  2B2 B  
   20    0.011604  (    6,    3)  2A1 X  3A1 X  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      0.000141
 Write     0.000125
 Sigma1    0.000014
 Sigma2    0.000071
 Sigma3    0.000191
 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 18:15:39 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
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 = -76.058876544   Delta_E -2.365E+01   Delta_C  1.510E-01  
Iter  1  Root  1 = -76.069207748   Delta_E -1.033E-02   Delta_C  2.267E-02  
Iter  2  Root  1 = -76.069470760   Delta_E -2.630E-04   Delta_C  2.940E-03  
Iter  3  Root  1 = -76.069476363   Delta_E -5.603E-06   Delta_C  5.458E-04 c

* ROOT 1 CI total energy = -76.0694763634267

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 = -76.072193170   Delta_E -2.366E+01   Delta_C  6.164E-03  
Iter  1  Root  1 = -76.072210979   Delta_E -1.781E-05   Delta_C  1.404E-03  
Iter  2  Root  1 = -76.072212008   Delta_E -1.029E-06   Delta_C  4.962E-04 c

* ROOT 1 CI total energy = -76.0722120080658

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 = -76.072712382   Delta_E -2.366E+01   Delta_C  5.746E-03  
Iter  1  Root  1 = -76.072728741   Delta_E -1.636E-05   Delta_C  1.657E-03  
Iter  2  Root  1 = -76.072730141   Delta_E -1.401E-06   Delta_C  4.389E-04  
Iter  3  Root  1 = -76.072730263   Delta_E -1.216E-07   Delta_C  6.968E-05 c

* ROOT 1 CI total energy = -76.0727302630470

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 = -76.072880872   Delta_E -2.366E+01   Delta_C  3.896E-03  
Iter  1  Root  1 = -76.072888758   Delta_E -7.886E-06   Delta_C  9.912E-04  
Iter  2  Root  1 = -76.072889247   Delta_E -4.892E-07   Delta_C  2.935E-04  
Iter  3  Root  1 = -76.072889300   Delta_E -5.309E-08   Delta_C  4.642E-05 c

* ROOT 1 CI total energy = -76.0728893003998

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 = -76.072960879   Delta_E -2.367E+01   Delta_C  6.111E-03  
Iter  1  Root  1 = -76.072982745   Delta_E -2.187E-05   Delta_C  1.340E-03  
Iter  2  Root  1 = -76.072983611   Delta_E -8.652E-07   Delta_C  4.102E-04  
Iter  3  Root  1 = -76.072983713   Delta_E -1.024E-07   Delta_C  7.331E-05 c

* ROOT 1 CI total energy = -76.0729837129698

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 = -76.072994580   Delta_E -2.368E+01   Delta_C  1.348E-03  
Iter  1  Root  1 = -76.072995780   Delta_E -1.200E-06   Delta_C  1.505E-04  
Iter  2  Root  1 = -76.072995793   Delta_E -1.254E-08   Delta_C  6.722E-05 c

* ROOT 1 CI total energy = -76.0729957928789

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 = -76.073004373   Delta_E -2.369E+01   Delta_C  3.026E-03  
Iter  1  Root  1 = -76.073010989   Delta_E -6.616E-06   Delta_C  2.664E-04  
Iter  2  Root  1 = -76.073011028   Delta_E -3.830E-08   Delta_C  6.942E-05  
Iter  3  Root  1 = -76.073011030   Delta_E -2.029E-09   Delta_C  2.538E-05 c

* ROOT 1 CI total energy = -76.0730110296604

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 = -76.072987740   Delta_E -2.375E+01   Delta_C  8.341E-03  
Iter  1  Root  1 = -76.073038498   Delta_E -5.076E-05   Delta_C  8.014E-04  
Iter  2  Root  1 = -76.073038828   Delta_E -3.306E-07   Delta_C  1.709E-04  
Iter  3  Root  1 = -76.073038840   Delta_E -1.239E-08   Delta_C  6.021E-05  
Iter  4  Root  1 = -76.073038842   Delta_E -1.734E-09   Delta_C  9.927E-06 c

* ROOT 1 CI total energy = -76.0730388422292

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 = -76.073023487   Delta_E -2.379E+01   Delta_C  5.748E-03  
Iter  1  Root  1 = -76.073047827   Delta_E -2.434E-05   Delta_C  5.995E-04  
Iter  2  Root  1 = -76.073048004   Delta_E -1.767E-07   Delta_C  1.193E-04  
Iter  3  Root  1 = -76.073048010   Delta_E -6.595E-09   Delta_C  4.220E-05  
Iter  4  Root  1 = -76.073048011   Delta_E -7.896E-10   Delta_C  6.576E-06 c

* ROOT 1 CI total energy = -76.0730480109834

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 = -76.073046657   Delta_E -2.380E+01   Delta_C  1.969E-03  
Iter  1  Root  1 = -76.073049517   Delta_E -2.860E-06   Delta_C  1.992E-04  
Iter  2  Root  1 = -76.073049537   Delta_E -2.062E-08   Delta_C  4.600E-05  
Iter  3  Root  1 = -76.073049538   Delta_E -1.016E-09   Delta_C  1.632E-05  
Iter  4  Root  1 = -76.073049538   Delta_E -1.165E-10   Delta_C  2.542E-06 c

* ROOT 1 CI total energy = -76.0730495382550

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 -2.156E-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 = -76.073049535   Delta_E -2.380E+01   Delta_C  8.474E-04  
Iter  1  Root  1 = -76.073050067   Delta_E -5.320E-07   Delta_C  8.975E-05  
Iter  2  Root  1 = -76.073050071   Delta_E -4.521E-09   Delta_C  2.830E-05  
Iter  3  Root  1 = -76.073050072   Delta_E -4.227E-10   Delta_C  8.391E-06  
Iter  4  Root  1 = -76.073050072   Delta_E -2.996E-11   Delta_C  1.248E-06 c

* ROOT 1 CI total energy = -76.0730500718895

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 -3.923E-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 = -76.073049548   Delta_E -2.380E+01   Delta_C  1.281E-03  
Iter  1  Root  1 = -76.073050764   Delta_E -1.216E-06   Delta_C  1.444E-04  
Iter  2  Root  1 = -76.073050776   Delta_E -1.199E-08   Delta_C  4.964E-05  
Iter  3  Root  1 = -76.073050778   Delta_E -1.366E-09   Delta_C  1.372E-05  
Iter  4  Root  1 = -76.073050778   Delta_E -7.862E-11   Delta_C  2.059E-06 c

* ROOT 1 CI total energy = -76.0730507776066

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 -1.230E-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 = -76.073049817   Delta_E -2.380E+01   Delta_C  1.467E-03  
Iter  1  Root  1 = -76.073051415   Delta_E -1.598E-06   Delta_C  1.776E-04  
Iter  2  Root  1 = -76.073051433   Delta_E -1.862E-08   Delta_C  6.386E-05  
Iter  3  Root  1 = -76.073051435   Delta_E -2.315E-09   Delta_C  1.673E-05  
Iter  4  Root  1 = -76.073051436   Delta_E -1.155E-10   Delta_C  2.588E-06  
Iter  5  Root  1 = -76.073051436   Delta_E -3.592E-12   Delta_C  2.239E-07 c

* ROOT 1 CI total energy = -76.0730514356142

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 -3.580E-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 = -76.073043609   Delta_E -2.380E+01   Delta_C  3.396E-03  
Iter  1  Root  1 = -76.073052190   Delta_E -8.581E-06   Delta_C  4.336E-04  
Iter  2  Root  1 = -76.073052304   Delta_E -1.144E-07   Delta_C  1.607E-04  
Iter  3  Root  1 = -76.073052319   Delta_E -1.478E-08   Delta_C  4.073E-05  
Iter  4  Root  1 = -76.073052320   Delta_E -6.791E-10   Delta_C  6.461E-06  
Iter  5  Root  1 = -76.073052320   Delta_E -2.208E-11   Delta_C  5.343E-07 c

* ROOT 1 CI total energy = -76.0730523196289

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 -7.132E-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 = -76.073051987   Delta_E -2.380E+01   Delta_C  7.473E-04  
Iter  1  Root  1 = -76.073052410   Delta_E -4.231E-07   Delta_C  1.156E-04  
Iter  2  Root  1 = -76.073052419   Delta_E -9.068E-09   Delta_C  4.531E-05  
Iter  3  Root  1 = -76.073052420   Delta_E -1.124E-09   Delta_C  1.048E-05  
Iter  4  Root  1 = -76.073052420   Delta_E -4.526E-11   Delta_C  1.804E-06  
Iter  5  Root  1 = -76.073052420   Delta_E -1.627E-12   Delta_C  1.457E-07 c

* ROOT 1 CI total energy = -76.0730524200103

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 -3.104E-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 = -76.073052431   Delta_E -2.380E+01   Delta_C  1.455E-04  
Iter  1  Root  1 = -76.073052449   Delta_E -1.817E-08   Delta_C  2.910E-05  
Iter  2  Root  1 = -76.073052450   Delta_E -5.830E-10   Delta_C  8.917E-06  
Iter  3  Root  1 = -76.073052450   Delta_E -3.397E-11   Delta_C  2.723E-06  
Iter  4  Root  1 = -76.073052450   Delta_E -3.460E-12   Delta_C  3.982E-07 c

* ROOT 1 CI total energy = -76.0730524501080

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 = -76.073052465   Delta_E -2.380E+01   Delta_C  1.003E-04  
Iter  1  Root  1 = -76.073052474   Delta_E -9.123E-09   Delta_C  1.482E-05  
Iter  2  Root  1 = -76.073052475   Delta_E -1.051E-10   Delta_C  2.388E-06  
Iter  3  Root  1 = -76.073052475   Delta_E -2.466E-12   Delta_C  8.861E-07  
Iter  4  Root  1 = -76.073052475   Delta_E -3.588E-13   Delta_C  1.257E-07 c

* ROOT 1 CI total energy = -76.0730524745112

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 = -76.073052483   Delta_E -2.380E+01   Delta_C  2.261E-04  
Iter  1  Root  1 = -76.073052529   Delta_E -4.625E-08   Delta_C  3.321E-05  
Iter  2  Root  1 = -76.073052529   Delta_E -5.307E-10   Delta_C  4.857E-06  
Iter  3  Root  1 = -76.073052529   Delta_E -1.074E-11   Delta_C  1.588E-06  
Iter  4  Root  1 = -76.073052529   Delta_E -1.073E-12   Delta_C  3.076E-07 c

* ROOT 1 CI total energy = -76.0730525293976

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 = -76.073050924   Delta_E -2.380E+01   Delta_C  1.463E-03  
Iter  1  Root  1 = -76.073052858   Delta_E -1.934E-06   Delta_C  2.154E-04  
Iter  2  Root  1 = -76.073052880   Delta_E -2.247E-08   Delta_C  3.134E-05  
Iter  3  Root  1 = -76.073052881   Delta_E -4.747E-10   Delta_C  8.698E-06  
Iter  4  Root  1 = -76.073052881   Delta_E -3.046E-11   Delta_C  2.140E-06  
Iter  5  Root  1 = -76.073052881   Delta_E -1.986E-12   Delta_C  3.529E-07 c

* ROOT 1 CI total energy = -76.0730528806834

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 -5.673E-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 = -76.073012174   Delta_E -2.380E+01   Delta_C  6.798E-03  
Iter  1  Root  1 = -76.073053933   Delta_E -4.176E-05   Delta_C  1.011E-03  
Iter  2  Root  1 = -76.073054420   Delta_E -4.876E-07   Delta_C  1.728E-04  
Iter  3  Root  1 = -76.073054433   Delta_E -1.262E-08   Delta_C  6.295E-05  
Iter  4  Root  1 = -76.073054435   Delta_E -1.841E-09   Delta_C  9.828E-06  
Iter  5  Root  1 = -76.073054435   Delta_E -4.044E-11   Delta_C  1.543E-06  
Iter  6  Root  1 = -76.073054435   Delta_E -9.841E-13   Delta_C  2.075E-07 c

* ROOT 1 CI total energy = -76.0730544348265

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 -5.037E-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 = -76.072196999   Delta_E -2.380E+01   Delta_C  3.072E-02  
Iter  1  Root  1 = -76.073047960   Delta_E -8.510E-04   Delta_C  4.969E-03  
Iter  2  Root  1 = -76.073059128   Delta_E -1.117E-05   Delta_C  1.308E-03  
Iter  3  Root  1 = -76.073059857   Delta_E -7.291E-07   Delta_C  3.703E-04  
Iter  4  Root  1 = -76.073059925   Delta_E -6.819E-08   Delta_C  5.082E-05  
Iter  5  Root  1 = -76.073059926   Delta_E -1.177E-09   Delta_C  8.885E-06  
Iter  6  Root  1 = -76.073059927   Delta_E -3.387E-11   Delta_C  1.286E-06  
Iter  7  Root  1 = -76.073059927   Delta_E -9.095E-13   Delta_C  1.624E-07 c

* ROOT 1 CI total energy = -76.0730599265278

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 = -76.073059481   Delta_E -2.380E+01   Delta_C  7.907E-04  
Iter  1  Root  1 = -76.073060007   Delta_E -5.267E-07   Delta_C  1.894E-04  
Iter  2  Root  1 = -76.073060024   Delta_E -1.653E-08   Delta_C  6.290E-05  
Iter  3  Root  1 = -76.073060026   Delta_E -2.033E-09   Delta_C  1.405E-05  
Iter  4  Root  1 = -76.073060026   Delta_E -1.099E-10   Delta_C  2.482E-06  
Iter  5  Root  1 = -76.073060026   Delta_E -2.892E-12   Delta_C  3.273E-07 c

* ROOT 1 CI total energy = -76.0730600259306

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 = -76.072956419   Delta_E -2.380E+01   Delta_C  1.073E-02  
Iter  1  Root  1 = -76.073057639   Delta_E -1.012E-04   Delta_C  2.870E-03  
Iter  2  Root  1 = -76.073060966   Delta_E -3.327E-06   Delta_C  8.997E-04  
Iter  3  Root  1 = -76.073061361   Delta_E -3.949E-07   Delta_C  1.505E-04  
Iter  4  Root  1 = -76.073061373   Delta_E -1.199E-08   Delta_C  2.526E-05  
Iter  5  Root  1 = -76.073061373   Delta_E -3.075E-10   Delta_C  4.298E-06  
Iter  6  Root  1 = -76.073061373   Delta_E -7.745E-12   Delta_C  5.167E-07 c

* ROOT 1 CI total energy = -76.0730613728928

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 = -76.073050410   Delta_E -2.380E+01   Delta_C  3.516E-03  
Iter  1  Root  1 = -76.073061203   Delta_E -1.079E-05   Delta_C  1.118E-03  
Iter  2  Root  1 = -76.073061719   Delta_E -5.159E-07   Delta_C  3.083E-04  
Iter  3  Root  1 = -76.073061765   Delta_E -4.641E-08   Delta_C  5.026E-05  
Iter  4  Root  1 = -76.073061766   Delta_E -1.305E-09   Delta_C  7.499E-06  
Iter  5  Root  1 = -76.073061766   Delta_E -2.641E-11   Delta_C  1.282E-06  
Iter  6  Root  1 = -76.073061766   Delta_E -6.857E-13   Delta_C  1.702E-07 c

* ROOT 1 CI total energy = -76.0730617664863

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 = -76.073054699   Delta_E -2.380E+01   Delta_C  2.846E-03  
Iter  1  Root  1 = -76.073061672   Delta_E -6.972E-06   Delta_C  9.297E-04  
Iter  2  Root  1 = -76.073062030   Delta_E -3.583E-07   Delta_C  2.508E-04  
Iter  3  Root  1 = -76.073062061   Delta_E -3.094E-08   Delta_C  4.169E-05  
Iter  4  Root  1 = -76.073062062   Delta_E -9.183E-10   Delta_C  7.029E-06  
Iter  5  Root  1 = -76.073062062   Delta_E -2.381E-11   Delta_C  1.198E-06  
Iter  6  Root  1 = -76.073062062   Delta_E -5.969E-13   Delta_C  1.398E-07 c

* ROOT 1 CI total energy = -76.0730620618268

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 = -76.073062044   Delta_E -2.380E+01   Delta_C  9.610E-05  
Iter  1  Root  1 = -76.073062052   Delta_E -7.920E-09   Delta_C  3.193E-05  
Iter  2  Root  1 = -76.073062052   Delta_E -4.237E-10   Delta_C  8.541E-06  
Iter  3  Root  1 = -76.073062052   Delta_E -3.623E-11   Delta_C  1.475E-06  
Iter  4  Root  1 = -76.073062052   Delta_E -1.187E-12   Delta_C  2.721E-07 c

* ROOT 1 CI total energy = -76.0730620522975

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 = -76.072968314   Delta_E -2.380E+01   Delta_C  1.016E-02  
Iter  1  Root  1 = -76.073057599   Delta_E -8.929E-05   Delta_C  3.444E-03  
Iter  2  Root  1 = -76.073062538   Delta_E -4.939E-06   Delta_C  9.278E-04  
Iter  3  Root  1 = -76.073062959   Delta_E -4.210E-07   Delta_C  1.558E-04  
Iter  4  Root  1 = -76.073062972   Delta_E -1.268E-08   Delta_C  2.451E-05  
Iter  5  Root  1 = -76.073062972   Delta_E -2.861E-10   Delta_C  4.277E-06  
Iter  6  Root  1 = -76.073062972   Delta_E -7.631E-12   Delta_C  5.023E-07 c

* ROOT 1 CI total energy = -76.0730629720825

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 = -76.073062661   Delta_E -2.380E+01   Delta_C  5.396E-04  
Iter  1  Root  1 = -76.073062909   Delta_E -2.488E-07   Delta_C  2.084E-04  
Iter  2  Root  1 = -76.073062928   Delta_E -1.863E-08   Delta_C  5.056E-05  
Iter  3  Root  1 = -76.073062929   Delta_E -1.269E-09   Delta_C  8.469E-06  
Iter  4  Root  1 = -76.073062929   Delta_E -3.786E-11   Delta_C  1.066E-06 c

* ROOT 1 CI total energy = -76.0730629293147

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 = -76.072570801   Delta_E -2.380E+01   Delta_C  2.315E-02  
Iter  1  Root  1 = -76.073025029   Delta_E -4.542E-04   Delta_C  8.868E-03  
Iter  2  Root  1 = -76.073058362   Delta_E -3.333E-05   Delta_C  2.046E-03  
Iter  3  Root  1 = -76.073060435   Delta_E -2.073E-06   Delta_C  3.364E-04  
Iter  4  Root  1 = -76.073060495   Delta_E -5.998E-08   Delta_C  6.005E-05  
Iter  5  Root  1 = -76.073060497   Delta_E -1.766E-09   Delta_C  9.660E-06  
Iter  6  Root  1 = -76.073060497   Delta_E -3.956E-11   Delta_C  1.155E-06 c

* ROOT 1 CI total energy = -76.0730604968717

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 = -76.072984160   Delta_E -2.380E+01   Delta_C  9.223E-03  
Iter  1  Root  1 = -76.073058494   Delta_E -7.433E-05   Delta_C  2.625E-03  
Iter  2  Root  1 = -76.073061297   Delta_E -2.804E-06   Delta_C  7.844E-04  
Iter  3  Root  1 = -76.073061598   Delta_E -3.002E-07   Delta_C  1.287E-04  
Iter  4  Root  1 = -76.073061606   Delta_E -8.614E-09   Delta_C  2.011E-05  
Iter  5  Root  1 = -76.073061606   Delta_E -1.910E-10   Delta_C  3.507E-06  
Iter  6  Root  1 = -76.073061606   Delta_E -5.183E-12   Delta_C  4.440E-07  
Iter  7  Root  1 = -76.073061606   Delta_E -1.066E-13   Delta_C  6.132E-08 c

* ROOT 1 CI total energy = -76.0730616063417

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 = -76.073052577   Delta_E -2.380E+01   Delta_C  3.214E-03  
Iter  1  Root  1 = -76.073061466   Delta_E -8.889E-06   Delta_C  1.035E-03  
Iter  2  Root  1 = -76.073061909   Delta_E -4.434E-07   Delta_C  2.807E-04  
Iter  3  Root  1 = -76.073061948   Delta_E -3.867E-08   Delta_C  4.600E-05  
Iter  4  Root  1 = -76.073061949   Delta_E -1.106E-09   Delta_C  7.377E-06  
Iter  5  Root  1 = -76.073061949   Delta_E -2.587E-11   Delta_C  1.278E-06  
Iter  6  Root  1 = -76.073061949   Delta_E -6.892E-13   Delta_C  1.563E-07 c

* ROOT 1 CI total energy = -76.0730619492045

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 -8.414E-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 = -76.072812249   Delta_E -2.380E+01   Delta_C  1.663E-02  
Iter  1  Root  1 = -76.073049608   Delta_E -2.374E-04   Delta_C  5.510E-03  
Iter  2  Root  1 = -76.073062223   Delta_E -1.261E-05   Delta_C  1.521E-03  
Iter  3  Root  1 = -76.073063355   Delta_E -1.133E-06   Delta_C  2.585E-04  
Iter  4  Root  1 = -76.073063391   Delta_E -3.519E-08   Delta_C  4.168E-05  
Iter  5  Root  1 = -76.073063391   Delta_E -8.329E-10   Delta_C  7.290E-06  
Iter  6  Root  1 = -76.073063391   Delta_E -2.209E-11   Delta_C  8.100E-07  
Iter  7  Root  1 = -76.073063391   Delta_E -3.624E-13   Delta_C  1.118E-07 c

* ROOT 1 CI total energy = -76.0730633913663

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 = -76.072996486   Delta_E -2.380E+01   Delta_C  8.647E-03  
Iter  1  Root  1 = -76.073058767   Delta_E -6.228E-05   Delta_C  3.368E-03  
Iter  2  Root  1 = -76.073063591   Delta_E -4.825E-06   Delta_C  8.277E-04  
Iter  3  Root  1 = -76.073063930   Delta_E -3.386E-07   Delta_C  1.436E-04  
Iter  4  Root  1 = -76.073063941   Delta_E -1.101E-08   Delta_C  2.484E-05  
Iter  5  Root  1 = -76.073063941   Delta_E -2.986E-10   Delta_C  4.174E-06  
Iter  6  Root  1 = -76.073063941   Delta_E -7.201E-12   Delta_C  4.122E-07  
Iter  7  Root  1 = -76.073063941   Delta_E -9.592E-14   Delta_C  5.696E-08 c

* ROOT 1 CI total energy = -76.0730639412776

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 = -76.072787619   Delta_E -2.380E+01   Delta_C  1.752E-02  
Iter  1  Root  1 = -76.073040224   Delta_E -2.526E-04   Delta_C  7.293E-03  
Iter  2  Root  1 = -76.073063057   Delta_E -2.283E-05   Delta_C  1.780E-03  
Iter  3  Root  1 = -76.073064620   Delta_E -1.563E-06   Delta_C  3.166E-04  
Iter  4  Root  1 = -76.073064674   Delta_E -5.369E-08   Delta_C  5.475E-05  
Iter  5  Root  1 = -76.073064675   Delta_E -1.442E-09   Delta_C  9.065E-06  
Iter  6  Root  1 = -76.073064675   Delta_E -3.402E-11   Delta_C  8.028E-07  
Iter  7  Root  1 = -76.073064675   Delta_E -3.517E-13   Delta_C  1.097E-07 c

* ROOT 1 CI total energy = -76.0730646752097

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 -1.247E-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 = -76.073063241   Delta_E -2.380E+01   Delta_C  1.252E-03  
Iter  1  Root  1 = -76.073064483   Delta_E -1.242E-06   Delta_C  5.782E-04  
Iter  2  Root  1 = -76.073064629   Delta_E -1.461E-07   Delta_C  1.279E-04  
Iter  3  Root  1 = -76.073064637   Delta_E -8.205E-09   Delta_C  2.326E-05  
Iter  4  Root  1 = -76.073064637   Delta_E -2.945E-10   Delta_C  4.306E-06  
Iter  5  Root  1 = -76.073064637   Delta_E -8.963E-12   Delta_C  6.729E-07  
Iter  6  Root  1 = -76.073064637   Delta_E -1.847E-13   Delta_C  5.550E-08 c

* ROOT 1 CI total energy = -76.0730646373316

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 -4.192E-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 = -76.073004129   Delta_E -2.380E+01   Delta_C  8.220E-03  
Iter  1  Root  1 = -76.073058195   Delta_E -5.407E-05   Delta_C  3.786E-03  
Iter  2  Root  1 = -76.073064453   Delta_E -6.258E-06   Delta_C  8.631E-04  
Iter  3  Root  1 = -76.073064824   Delta_E -3.701E-07   Delta_C  1.566E-04  
Iter  4  Root  1 = -76.073064837   Delta_E -1.322E-08   Delta_C  2.808E-05  
Iter  5  Root  1 = -76.073064837   Delta_E -3.796E-10   Delta_C  4.480E-06  
Iter  6  Root  1 = -76.073064837   Delta_E -8.320E-12   Delta_C  3.648E-07 c

* ROOT 1 CI total energy = -76.0730648371647

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 = -76.073064201   Delta_E -2.380E+01   Delta_C  8.199E-04  
Iter  1  Root  1 = -76.073064748   Delta_E -5.472E-07   Delta_C  4.017E-04  
Iter  2  Root  1 = -76.073064819   Delta_E -7.117E-08   Delta_C  8.958E-05  
Iter  3  Root  1 = -76.073064823   Delta_E -3.963E-09   Delta_C  1.635E-05  
Iter  4  Root  1 = -76.073064823   Delta_E -1.422E-10   Delta_C  2.864E-06  
Iter  5  Root  1 = -76.073064824   Delta_E -4.007E-12   Delta_C  4.603E-07 c

* ROOT 1 CI total energy = -76.0730648235012

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

  * RASSCF total energy =  -76.073064837165

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



******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:16:00 2008

user time   =       0.00 seconds =       0.00 minutes
system time =       0.02 seconds =       0.00 minutes
total time  =         22 seconds =       0.37 minutes

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

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

Total PSI3 wall time         22 seconds =       0.37 minutes
******************************************************************************