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******************************************************************************
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PSI3 started on fscoe at Mon Apr 21 12:14:13 2008
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-----------------------------------------------------------------------
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PSI3: An Open-Source Ab Initio Electronic Structure Package
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T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
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M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
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and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
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-----------------------------------------------------------------------
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PSI3 will perform a ROHF MCSCF energy computation.
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The following programs will be executed:
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******************************************************************************
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INPUT tstart called on fscoe
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Mon Apr 21 12:14:13 2008
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LABEL = 6-31G** RHF H2O Single Point
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Parsed basis sets from /home/frank/src/psi3-install/share/psi/pbasis.dat
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Coordinates after reading z-matrices
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1 0.0000000 0.0000000 0.0000000
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2 0.0000000 0.0000000 1.7821250
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3 1.7133560 0.0000000 -0.4902864
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-Geometry before Center-of-Mass shift (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 0.000000000000
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HYDROGEN 0.000000000000 0.000000000000 1.782124990789
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HYDROGEN 1.713355984130 0.000000000000 -0.490286400424
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-Rotational constants (cm-1) :
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A = 29.21515 B = 14.74973 C = 9.80136
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It is an asymmetric top.
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-Geometry after Center-of-Mass shift and reorientation (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 -0.120073181095 0.000000000000
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HYDROGEN 1.422975953703 0.952824259473 -0.000000000000
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HYDROGEN -1.422975953703 0.952824259473 -0.000000000000
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-SYMMETRY INFORMATION:
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Computational point group is C2v
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Number of irr. rep. = 4
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Number of unique atoms = 2
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-Basis set on unique center 1:
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( (S ( 5484.67166000 0.00183107)
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( 825.23494600 0.01395017)
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( 188.04695800 0.06844508)
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( 52.96450000 0.23271434)
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( 16.89757040 0.47019290)
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( 5.79963534 0.35852085) )
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(S ( 15.53961625 -0.11077755)
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( 3.59993359 -0.14802626)
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( 1.01376175 1.13076701) )
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(S ( 0.27000582 1.00000000) )
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(P ( 15.53961625 0.07087427)
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( 3.59993359 0.33975284)
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( 1.01376175 0.72715858) )
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(P ( 0.27000582 1.00000000) )
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(D ( 0.80000000 1.00000000) )
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-Basis set on unique center 2:
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( (S ( 18.73113696 0.03349460)
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( 2.82539437 0.23472695)
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( 0.64012169 0.81375733) )
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(S ( 0.16127776 1.00000000) )
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(P ( 1.10000000 1.00000000) )
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-BASIS SET INFORMATION:
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Total number of shells = 12
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Number of primitives = 20
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-Unique atoms in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.120073181095
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HYDROGEN -0.000000000000 1.422975953703 0.952824259473
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-Geometry in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.120073181095
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HYDROGEN -0.000000000000 1.422975953703 0.952824259473
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HYDROGEN -0.000000000000 -1.422975953703 0.952824259473
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-Geometry in the canonical coordinate system (Angstrom):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.063539995651
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HYDROGEN -0.000000000000 0.753006500574 0.504212920408
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HYDROGEN -0.000000000000 -0.753006500574 0.504212920408
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-Geometry in the reference coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.120073181095
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HYDROGEN -0.000000000000 1.422975953703 0.952824259473
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HYDROGEN -0.000000000000 -1.422975953703 0.952824259473
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--------------------------------------------------------------------------
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Nuclear Repulsion Energy (a.u.) = 9.329422200614
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-The Interatomic Distances in angstroms:
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2 0.9430600 0.0000000
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3 0.9430600 1.5060130 0.0000000
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Note: To print *all* bond angles, out-of-plane
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angles, and torsion angles set print = 3
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******************************************************************************
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INPUT tstop called on fscoe
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Mon Apr 21 12:14:13 2008
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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cints tstart called on fscoe
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Mon Apr 21 12:14:13 2008
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--------------------------------------------
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CINTS: An integrals program written in C
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Justin T. Fermann and Edward F. Valeev
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--------------------------------------------
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Integral tolerance = 1e-15
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Max. memory to use = 2500000 double words
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Number of threads = 1
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LIBINT's real type length = 64 bit
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-CALCULATION CONSTANTS:
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Label = 6-31G** RHF H2O Single Point
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Number of atomic orbitals = 25
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Number of symmetry orbitals = 25
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Maximum AM in the basis = 2
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-SYMMETRY INFORMATION;
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Computational point group = C2v
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Wrote 13617 two-electron integrals to IWL file 33
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******************************************************************************
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cints tstop called on fscoe
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Mon Apr 21 12:14:14 2008
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
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MCSCF Version 0.1.0, April, 2008
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Francesco Evangelista
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Compiled on Apr 21 2008 at 12:08:30
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id = 26bb1843c4275e527ceccaf6c370c0a2d79ac875
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----------------------------------------------------------------------------
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DENOMINATOR_SHIFT = 0
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----------------------------------------------------------------------------
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MOs per irrep: A1 A2 B1 B2 Total
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----------------------------------------------------------------------------
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Doubly Occupied 3 0 1 0 4
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----------------------------------------------------------------------------
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Running an SCF calculation
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Distributed as [119 A1 ][52 A2 ][62 B1 ][92 B2 ]
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batch 0 pq = [ 0, 119] index = [ 0, 7140]
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Allocated the PK matrix (7140 elements)
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Allocated the K matrix (7140 elements)
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Reading the two-electron integrals to form PK and K ... done.
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===========================================================================
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Cycle Energy D(Energy) DIIS
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===========================================================================
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@SCF 0 -70.149533202832 -70.149533202832 S
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@SCF 1 -73.276906061223 -3.127372858391 S
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@SCF 2 -74.874896659829 -1.597990598606 S
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@SCF 3 -75.226279699179 -0.351383039351 S
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@SCF 4 -75.347797589449 -0.121517890269 S
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@SCF 5 -75.354937271140 -0.007139681692 S
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@SCF 6 -75.364594496479 -0.009657225339 S
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@SCF 7 -75.369443100794 -0.004848604315 S/E
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@SCF 8 -75.366854721208 0.002588379586 S/E
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@SCF 9 -75.369532252218 -0.002677531010 S/E
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@SCF 10 -75.369854529362 -0.000322277145 S/E
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@SCF 11 -75.369854999664 -0.000000470301 S/E
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@SCF 12 -75.369855010024 -0.000000010360 S/E
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@SCF 13 -75.369855025162 -0.000000015139 S/E
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@SCF 14 -75.369855025178 -0.000000000015 S/E
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@SCF 15 -75.369855025179 -0.000000000001 S/E
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@SCF 16 -75.369855025179 -0.000000000000 S/E
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===========================================================================
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* SCF total energy = -75.369855025179
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MOs orthonormality check passed.
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=========================================================================
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-------------------------------------------------------------------------
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Doubly occupied orbitals
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1 -21.080977 A1 2 -1.832237 A1 3 -1.053562 A1
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6 -0.129534 A1 7 -0.031030 B2 8 0.579378 B2
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9 0.639722 A1 10 0.724742 A1 11 0.731500 B1
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12 0.878985 B2 13 0.989111 A1 14 1.318752 A2
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15 1.358915 A1 16 1.461561 B1 17 2.094737 B2
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18 2.110597 A1 19 2.351604 B2 20 2.520133 B1
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21 2.524454 A2 22 2.925008 A1 23 3.245885 A1
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24 3.455189 B2 25 3.659019 A1
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=========================================================================
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MCSCF Execution Completed.
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--------------------------
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PSI3 Computation Completed
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--------------------------
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PSI3 stopped on fscoe at Mon Apr 21 12:14:14 2008
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Total PSI3 wall time 1 seconds = 0.02 minutes
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******************************************************************************