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******************************************************************************
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tstart called on tool.chemistry.gatech.edu
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Thu Jul 3 18:14:34 2003
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LABEL = 6-31G** SCF H2O
15
-Geometry before Center-of-Mass shift (a.u.):
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------------ ----------------- ----------------- -----------------
18
OXYGEN 0.000000000000 0.000000000000 0.000000000000
19
HYDROGEN 0.000000000000 0.000000000000 1.889725988579
20
HYDROGEN 1.840547697619 0.000000000000 -0.428308866009
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-Rotational constants (cm-1) :
24
A = 24.35463 B = 13.63610 C = 8.74166
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It is an asymmetric top.
27
-Geometry after Center-of-Mass shift and reorientation (a.u.):
29
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 -0.131510165098 0.000000000000
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HYDROGEN 1.479940996653 1.043580877476 0.000000000000
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HYDROGEN -1.479940996653 1.043580877476 0.000000000000
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-SYMMETRY INFORMATION:
36
Computational point group is C2v
37
Number of irr. rep. = 4
39
Number of unique atoms = 2
44
-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 -0.131510165098
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HYDROGEN 0.000000000000 1.479940996653 1.043580877476
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-Geometry in the canonical coordinate system (a.u.):
94
------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.131510165098
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HYDROGEN 0.000000000000 1.479940996653 1.043580877476
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HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
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-Geometry in the canonical coordinate system (Angstrom):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.069592187382
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HYDROGEN 0.000000000000 0.783151105291 0.552239257852
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HYDROGEN 0.000000000000 -0.783151105291 0.552239257852
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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 -0.131510165098
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HYDROGEN 0.000000000000 1.479940996653 1.043580877476
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HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
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--------------------------------------------------------------------------
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Nuclear Repulsion Energy (a.u.) = 8.804687290999
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-The Interatomic Distances in angstroms:
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2 1.0000000 0.0000000
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3 1.0000000 1.5663022 0.0000000
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******************************************************************************
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tstop called on tool.chemistry.gatech.edu
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user time = 0.10 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on tool.chemistry.gatech.edu
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Thu Jul 3 18:14:36 2003
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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** SCF H2O
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Number of atomic orbitals = 25
157
Number of symmetry orbitals = 25
158
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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tstop called on tool.chemistry.gatech.edu
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on tool.chemistry.gatech.edu
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------------------------------------------
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CSCF3.0: An SCF program written in C
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Written by too many people to mention here
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------------------------------------------
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label = 6-31G** SCF H2O
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nuclear repulsion energy 8.8046872909987
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first run, so defaulting to core-hamiltonian guess
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level shift = 0.100000
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diis scale factor = 1.000000
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iterations before extrapolation = 0
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6 error matrices will be kept
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keeping integrals in 114320 bytes of core
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The lowest eigenvalue of the overlap matrix was 2.424690e-02
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Using core guess to determine occupations
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Symmetry block: A1 A2 B1 B2
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reading integrals in the IWL format from files 33,35,36,37
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wrote 6516 integrals to file92
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iter total energy delta E delta P diiser
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1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00
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2 -71.3777628421 3.022879e+00 1.130296e-01 1.175783e+00
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3 -75.8581629361 4.480400e+00 1.037941e-01 8.860959e-01
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4 -75.9956701999 1.375073e-01 5.906119e-03 2.044394e-01
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5 -76.0169750721 2.130487e-02 1.931266e-03 1.024212e-01
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6 -76.0172760736 3.010015e-04 2.842273e-04 9.429688e-03
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7 -76.0172962933 2.021965e-05 7.939114e-05 2.474006e-03
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8 -76.0172965444 2.510913e-07 9.894937e-06 1.856559e-04
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9 -76.0172965714 2.696443e-08 3.411769e-06 8.255086e-05
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10 -76.0172965718 4.839507e-10 3.849065e-07 1.190427e-05
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11 -76.0172965718 5.911716e-12 4.827812e-08 9.566678e-07
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Orbital energies (a.u.):
234
Doubly occupied orbitals
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1A1 -20.568998 2A1 -1.320609 1B2 -0.678724
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3A1 -0.563930 1B1 -0.495003
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4A1 0.202466 2B2 0.292719 3B2 0.981164
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5A1 1.056318 6A1 1.129180 2B1 1.168639
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4B2 1.294986 7A1 1.413596 1A2 1.802875
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8A1 1.806917 3B1 1.918872 9A1 2.513249
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5B2 2.537822 6B2 2.713578 2A2 2.921065
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4B1 2.947486 10A1 3.291755 11A1 3.620731
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7B2 3.874917 12A1 4.077741
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SCF total energy = -76.017296571840
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kinetic energy = 75.657176480828
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nuc. attr. energy = -198.046606262313
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elec. rep. energy = 46.372133209644
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potential energy = -151.674473052669
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virial theorem = 1.995262655905
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wavefunction norm = 1.000000000000
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******************************************************************************
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tstop called on tool.chemistry.gatech.edu
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on tool.chemistry.gatech.edu
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Thu Jul 3 18:14:42 2003
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**********************************************
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* A simple property program *
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* by a big TOOL fan *
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**********************************************
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TASKS to be performed :
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$One-particle density will be computed from the eigenvector in checkpoint.
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$Electric dipole, quadrupole, and octopole moments will be computed.
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$Reference point for the electric multipole moments calculation is
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$Reference point for the electric angular momentum calculation is
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at (0.000000 0.000000 0.000000)
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$Electrostatic properties at the nuclei will be evaluated.
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will be evaluated over a rectangular 40x40 grid.
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Title : '6-31G** SCF H2O '
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# of molecular orbitals = 25
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# of basis functions = 25
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# of atomic orbitals = 25
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# of unique shells = 12
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List of GRID PARAMETERS :
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GRID_ORIGIN = ( -4.00000 -4.00000 -4.00000 )
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GRID_STEP_X = ( 0.20513 0.00000 0.00000 )
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GRID_STEP_Y = ( 0.00000 0.20513 0.00000 )
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GRID_STEP_Z = ( 0.00000 0.00000 0.20513 )
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--------------------------------------------------------------
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** Mulliken population analysis of one-particle density **
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--------------------------------------------------------------
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-Gross orbital populations :
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------ ---- --- -----------
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-Atomic bond populations :
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1 7.0949687 0.2932585 0.2932585
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2 0.2932585 0.3216917 -0.0234583
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3 0.2932585 -0.0234583 0.3216917
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-Gross atomic populations and net charges :
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Center Atomic Population Net Charge
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------ ----------------- ----------
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--------------------------------------------------------------
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*** Electric multipole moments ***
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--------------------------------------------------------------
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CAUTION : The system has non-vanishing dipole moment, therefore
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quadrupole and higher moments depend on the reference point.
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-Coordinates of the reference point (a.u.) :
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-------------------- -------------------- --------------------
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0.0000000000 -0.0000000000 -0.0000000000
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-Electric dipole moment (expectation values) :
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mu(X) = 0.00000 D = 0.00000000e+00 C*m = 0.00000000 a.u.
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mu(Y) = -0.00000 D = -9.41286816e-45 C*m = -0.00000000 a.u.
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mu(Z) = 2.24145 D = 7.47667986e-30 C*m = 0.88185471 a.u.
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|mu| = 2.24145 D = 7.47667986e-30 C*m = 0.88185471 a.u.
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-Components of electric quadrupole moment (expectation values) (a.u.) :
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Q(XX) = -1.76092233 Q(YY) = 1.75857095 Q(ZZ) = 0.00235138
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Q(XY) = 0.00000000 Q(XZ) = 0.00000000 Q(YZ) = 0.09791257
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-Principal values (a.u.) and axis of electric quadrupole moment :
385
Q1 = -1.76092233 V1 = ( 1.00000000 0.00000000 0.00000000)
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Q2 = -0.00309057 V2 = ( 0.00000000 -0.05549403 0.99845902)
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Q3 = 1.76401290 V3 = ( 0.00000000 -0.99845902 -0.05549403)
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-Components of electric octopole moment (expectation values) (a.u.) :
391
O(XXX) = 0.00000000 O(XXY) = 0.00000000 O(XXZ) = -1.39735155
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O(YYY) = -0.00000000 O(XYY) = 0.00000000 O(YYZ) = 3.34015457
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O(ZZZ) = -1.94280302 O(XZZ) = 0.00000000 O(YZZ) = 0.00000000
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--------------------------------------------------------------
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*** Electronic angular momentum ***
399
--------------------------------------------------------------
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-Coordinates of the reference point (a.u.) :
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-------------------- -------------------- --------------------
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0.0000000000 0.0000000000 0.0000000000
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-Electronic angular momentum (expectation values) :
411
Lx^2 = 0.00000000 a.u.
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Ly^2 = 0.00000000 a.u.
413
Lz^2 = 0.00000000 a.u.
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L^2 = 0.00000000 a.u.
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--------------------------------------------------------------
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*** Electrostatic properties at atomic centers ***
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--------------------------------------------------------------
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-Coordinates of atomic centers (a.u.):
423
--- ------ -------------------- -------------------- --------------------
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1 8 0.0000000000 0.0000000000 -0.1315101651
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2 1 0.0000000000 1.4799409967 1.0435808775
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3 1 0.0000000000 -1.4799409967 1.0435808775
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-Electrostatic potential and electric field (a.u.) :
432
------ ------------ ------------ ------------ ------------
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1 -22.30375315 0.00000000 -0.00000000 -0.11900142
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2 -1.00360324 0.00000000 -0.03191577 -0.03315459
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3 -1.00360324 0.00000000 0.03191577 -0.03315459
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-Electric field gradient (regular form) (a.u.):
441
------ -------------------- -------------------- --------------------
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1 -1214.68596459 -1218.42231060 -1217.05544729
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2 -1.34576666 -1.73327541 -1.60376479
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3 -1.34576666 -1.73327541 -1.60376479
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------ -------------------- -------------------- --------------------
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1 0.00000000 0.00000000 -0.00000000
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2 0.00000000 0.00000000 1.48137886
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3 0.00000000 0.00000000 -1.48137886
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-Electric field gradient (traceless tensor form) (a.u.):
455
Center XX - RR/3 YY - RR/3 ZZ - RR/3
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------ -------------------- -------------------- --------------------
457
1 2.03527623 -1.70106977 -0.33420646
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2 0.21516896 -0.17233979 -0.04282917
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3 0.21516896 -0.17233979 -0.04282917
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------ -------------------- -------------------- --------------------
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1 0.00000000 0.00000000 -0.00000000
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2 0.00000000 0.00000000 1.48137886
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3 0.00000000 0.00000000 -1.48137886
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-Electron density (a.u.):
471
------ --------------------
477
--------------------------------------------------------------
478
*** Evaluating properties over a rectangular 3D grid ***
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--------------------------------------------------------------
481
-Coordinates of the lower left and upper right corners of
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---- -------------------- -------------------- --------------------
485
LL -4.0000000000 -4.0000000000 -4.0000000000
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UR 4.0000000000 4.0000000000 4.0000000000
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--------------------------------------------------------------
488
*** Miscellaneous properties ***
489
--------------------------------------------------------------
491
-Relativistic MVD one-electron corrections to the energy (a.u.):
493
Mass-velocity (p^4) term : -0.24538837
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One-electron Darwin term : 0.19443853
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Total one-electron MVD terms : -0.05094984
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NOTE : Spatial extents are computed with respect to the same reference point
499
as multipole moments.
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-Electronic spatial extents (a.u.) :
503
<X^2> = 5.3981 <Y^2> = 7.4322 <Z^2> = 6.5390
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-Orbital spatial extents of MOs in checkpoint (a.u.) :
508
MO # Symm <X^2> <Y^2> <Z^2> <R^2>
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------ ---- ----------- ----------- ----------- -----------
510
2 A1 0.5041 0.7356 0.6173 0.0705
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3 A1 0.4626 0.6907 1.4658 1.8570
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4 A1 1.7784 5.1551 3.9671 2.6191
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5 A1 0.9059 2.9915 1.9627 10.9006
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6 A1 1.1214 1.3495 2.7994 5.8601
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7 A1 1.6975 1.7126 1.8390 5.2703
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8 A1 0.6146 1.1631 1.2997 5.2492
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9 A1 0.8139 1.4535 0.9838 3.0774
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10 A1 0.3299 2.1249 1.5866 3.2513
519
11 A1 0.6217 2.3871 1.4543 4.0413
520
12 A1 0.8329 1.2143 1.2301 4.4631
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13 A1 0.8293 1.4930 0.6534 3.2773
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14 A2 0.7979 1.9431 1.0933 2.9757
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15 A2 1.2677 0.4420 0.4414 3.8343
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16 B1 2.3912 0.8023 0.8151 2.1510
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17 B1 0.9226 0.8071 1.0795 4.0087
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18 B1 0.9660 1.9422 1.2285 2.8091
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19 B1 0.4469 1.8301 0.7100 4.1367
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20 B2 1.5154 6.2984 3.3961 2.9870
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21 B2 0.8695 3.4650 1.8228 11.2099
530
22 B2 0.9173 3.0304 1.5641 6.1573
531
23 B2 0.2846 2.5910 1.7005 5.5118
532
24 B2 0.4221 2.0860 1.2580 4.5761
533
25 B2 0.4500 2.2811 1.4525 3.7661
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26 B2 0.0000 0.0000 0.0000 4.1835
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******************************************************************************
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tstop called on tool.chemistry.gatech.edu
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user time = 1.03 seconds = 0.02 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
added
removed
tests/rhf-oeprop/output.ref
