*************************************************
******************* 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    0.000000000000
              H      1.430522683378    1.107379514478    0.000000000000
              H     -1.430522683378    1.107379514478    0.000000000000
$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                                     -2.8924833755901957e-01
1                                      1.4462416940213985e-01
2                                      1.4462416815684698e-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                                     -1.4063397292195035e-01
1                                      7.0316986508436874e-02
2                                      7.0316986413476501e-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                                      1.0105836830418764e+00
1                                      1.0105836829241346e+00
   &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                                      8.2892483375590231e+00
1                                      8.5537583059786038e-01
2                                      8.5537583184315269e-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                                     -2.8924833755902313e-01
1                                      1.4462416940213962e-01
2                                      1.4462416815684731e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0211673659659706e+00
1                                      1.0165271593306944e+00
2                                      1.0165271592129488e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0211673659660110e+00
1                                      1.0165271593307024e+00
2                                      1.0165271592129606e+00
   &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                                     -7.6321002250805066e+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"]      -7.6321002250805066e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -7.1288339709193984e+00
   &eCorr [&Type "Double"]      -4.0255946236463397e-01
   &eXC [&Type "Double"]      -7.5313934332840322e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       4.5808499999999996e-01
   &PREP [&Type "Double"]       1.6530000000000000e-02
   &FOCK [&Type "Double"]       3.6748199999999998e-01
   &DENS [&Type "Double"]       1.0800000000000087e-02
   &ETOT [&Type "Double"]       5.4609999999999936e-03
   &POP [&Type "Double"]       3.2630000000000159e-03
   &TRAFO [&Type "Double"]       2.7069999999999733e-03
   &DIIS [&Type "Double"]       1.7510999999999992e-02
   &SOSCF [&Type "Double"]       1.0656000000000082e-02
   &XC [&Type "Double"]       1.4019500000000001e-01
   &FOCKSTART [&Type "Double"]       3.3810000000001408e-03
   &INT_BF [&Type "Double"]       4.3369999999999263e-02
   &INT_DENS [&Type "Double"]       1.7874000000000306e-02
   &INT_DENSIO [&Type "Double"]       5.7842650099999946e+02
   &INT_FUNC [&Type "Double"]       2.3983999999997618e-02
   &INT_POT [&Type "Double"]       1.6666000000000278e-02
   &INT_POTIO [&Type "Double"]       9.8890000000007514e-03
   &SPLITRIJ [&Type "Double"]       2.4396999999999995e-02
   &COSX [&Type "Double"]       2.0242599999999994e-01
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6321002250805066e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$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"] 151
   &NumOfAuxJBasisFuncts [&Type "Integer"] 151
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 151
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.7919686804739141e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -4.8283021723228254e-10
1                                     -1.9632979832861486e-01
2                                      8.2795749953074771e-10
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      9.7552666637600627e-01
2                                      0.0000000000000000e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -4.8283021723228254e-10
1                                      7.7919686804739141e-01
2                                      8.2795749953074771e-10
   &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"]       1.7051700000000000e-01
   &SCF [&Type "Double"]       7.3756999999999995e-01
   &PROP [&Type "Double"]       1.2234500000000015e-01
   &SUM [&Type "Double"]       1.0304320000000002e+00
$End
