*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 1
   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(3,4), &Units "Bohr"] 
              O      0.000000000000    0.000000000000    0.225372518184
              H      0.000000000000    1.442312684728   -0.901488183009
              H      0.000000000000   -1.442312684728   -0.901488183009
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &ATNO [&Type "ArrayOfIntegers", &Dim (3,1)] 
                                                         0

0                                                        8
1                                                        1
2                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                     -3.7694469250564211e-01
1                                      1.8847234712055472e-01
2                                      1.8847234538505397e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &ATNO [&Type "ArrayOfIntegers", &Dim (3,1)] 
                                                         0

0                                                        8
1                                                        1
2                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                     -1.8764203192890250e-01
1                                      9.3821016275818070e-02
2                                      9.3821015653036133e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 2 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (2,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           8                           1                           1
1                                                        0                           8                           2                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (2,1)] "The bond orders"
                                                         0

0                                      9.9241930579986626e-01
1                                      9.9241930661285294e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (3,1)] "Atomic number of the elements"
                                                         0

0                                                        8
1                                                        1
2                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mulliken gross atomic population"
                                                         0

0                                      8.3769446925056457e+00
1                                      8.1152765287944539e-01
2                                      8.1152765461494614e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (3,1)] "Total nuclear charge"
                                                         0

0                                      8.0000000000000000e+00
1                                      1.0000000000000000e+00
2                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -3.7694469250564566e-01
1                                      1.8847234712055461e-01
2                                      1.8847234538505386e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      1.9848386124126822e+00
1                                      9.9836483512338203e-01
2                                      9.9836483593636949e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      1.9848386124127191e+00
1                                      9.9836483512339114e-01
2                                      9.9836483593637781e-01
   &FA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 1
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -7.6285920475931505e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -7.6285920475931505e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6991273740714270e+00
   &eCorr [&Type "Double"]      -3.3161802014250241e-01
   &eXC [&Type "Double"]      -7.0307453942139295e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 1
   &Solvent [&Type "String"] "WATER"
   &Epsilon [&Type "Double"]       8.0150999999999996e+01
   &Refrac [&Type "Double"]       1.3328000000000000e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.0593036000000000e-02
   &NPoints [&Type "Integer"] 312
   &SurfaceArea [&Type "Double"]       1.6465194615999999e+02
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.0170400000000002e+00
   &PREP [&Type "Double"]       7.3913999999999994e-02
   &FOCK [&Type "Double"]       1.8116470000000000e+00
   &DENS [&Type "Double"]       4.3059999999999210e-03
   &ETOT [&Type "Double"]       7.5200000000041900e-04
   &POP [&Type "Double"]       1.3109999999998401e-03
   &TRAFO [&Type "Double"]       7.0800000000026397e-04
   &DIIS [&Type "Double"]       3.2159999999998856e-03
   &SOSCF [&Type "Double"]       2.2570000000000645e-03
   &XC [&Type "Double"]       8.1749299999999958e-01
   &FOCKSTART [&Type "Double"]       5.6900000000051354e-04
   &SOLV [&Type "Double"]       7.7484000000000108e-02
   &SOLV_INIT [&Type "Double"]       3.7999999999999978e-03
   &INT_BF [&Type "Double"]       2.9920099999999655e-01
   &INT_DENS [&Type "Double"]       1.0356799999999577e-01
   &INT_DENSIO [&Type "Double"]       6.2440113089999913e+03
   &INT_FUNC [&Type "Double"]       2.4260800000000241e-01
   &INT_POT [&Type "Double"]       9.3753999999991899e-02
   &INT_POTIO [&Type "Double"]       2.1124000000007748e-02
   &INT_SUM [&Type "Double"]       2.9999999999752447e-06
   &SPLITRIJ [&Type "Double"]       2.6797000000000001e-02
   &COSX [&Type "Double"]       1.0395000000000008e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6285920475931505e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       7.2932407740114247e-03
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      1.4539472050915325e-09
1                                     -6.4112497165233594e-10
2                                      1.2476077826954757e-03
3                                     -1.1494689174870833e-09
4                                      5.0426471151003623e-03
5                                     -6.2380337430823028e-04
6                                     -3.0447260994866815e-10
7                                     -5.0426464739484634e-03
8                                     -6.2380427203033006e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 3
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 24
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 71
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       8.9857064240265283e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -5.7582744110611765e-11
1                                      4.6303115768669967e-10
2                                      9.4117635583679110e-02
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                     -9.9268827798633197e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -5.7582744110611765e-11
1                                      4.6303115768669967e-10
2                                     -8.9857064240265283e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       5.2972599999999992e-01
   &SCF [&Type "Double"]       2.2245770000000000e+00
   &SCFGRAD [&Type "Double"]       1.2439550000000001e+00
   &PROP [&Type "Double"]       6.7235000000000156e-02
   &SUM [&Type "Double"]       4.0654930000000000e+00
$End
