*************************************************
******************* 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                                     -3.0568056973326563e-01
1                                      1.5284028571967845e-01
2                                      1.5284028401358851e-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                                     -1.5010944904962997e-01
1                                      7.5054724885187607e-02
2                                      7.5054724164425046e-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                                      1.0065986338905002e+00
1                                      1.0065986345993112e+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                                      8.3056805697332692e+00
1                                      8.4715971428032177e-01
2                                      8.4715971598641160e-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                                     -3.0568056973326918e-01
1                                      1.5284028571967823e-01
2                                      1.5284028401358840e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0131972684898112e+00
1                                      1.0136842946888598e+00
2                                      1.0136842953976735e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0131972684898116e+00
1                                      1.0136842946888605e+00
2                                      1.0136842953976715e+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                                     -7.6273689950260433e+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"]      -7.6273689950260433e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6967213457917687e+00
   &eCorr [&Type "Double"]      -3.3091396401198198e-01
   &eXC [&Type "Double"]      -7.0276353098037507e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       1.9645120000000000e+00
   &PREP [&Type "Double"]       7.0230000000000001e-02
   &FOCK [&Type "Double"]       1.7455650000000000e+00
   &DENS [&Type "Double"]       1.5291999999999861e-02
   &ETOT [&Type "Double"]       5.4400000000021098e-04
   &POP [&Type "Double"]       1.3389999999997571e-03
   &TRAFO [&Type "Double"]       6.9600000000036299e-04
   &DIIS [&Type "Double"]       6.0679999999999623e-03
   &SOSCF [&Type "Double"]       2.2499999999996412e-03
   &XC [&Type "Double"]       8.1180699999999950e-01
   &FOCKSTART [&Type "Double"]       5.7200000000005857e-04
   &INT_BF [&Type "Double"]       2.9755099999999368e-01
   &INT_DENS [&Type "Double"]       1.0335500000000725e-01
   &INT_DENSIO [&Type "Double"]       6.0633531809999904e+03
   &INT_FUNC [&Type "Double"]       2.4207100000000104e-01
   &INT_POT [&Type "Double"]       9.2042999999996655e-02
   &INT_POTIO [&Type "Double"]       2.1235000000004944e-02
   &INT_SUM [&Type "Double"]       5.9999999997284448e-06
   &SPLITRIJ [&Type "Double"]       4.0326000000000070e-02
   &COSX [&Type "Double"]       1.0345780000000004e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6273689950260433e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       1.1398485521452183e-02
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      1.0989539275150096e-09
1                                     -2.8041960514129304e-10
2                                      6.4595070219527588e-03
3                                     -9.7928114830411876e-10
4                                      5.8177850675646898e-03
5                                     -3.2021077133706291e-03
6                                     -1.1969268480591517e-10
7                                     -5.8177847870409388e-03
8                                     -3.2021093809182157e-03
   &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."]       7.7759643674861156e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -4.2400288790706589e-11
1                                      1.6305358651810820e-09
2                                      2.1509184123772040e-01
   &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                                     -4.2400288790706589e-11
1                                      1.6305358651810820e-09
2                                     -7.7759643674861156e-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"]       5.2461299999999988e-01
   &SCF [&Type "Double"]       2.1511830000000001e+00
   &SCFGRAD [&Type "Double"]       1.2285089999999999e+00
   &PROP [&Type "Double"]       6.7423000000000233e-02
   &SUM [&Type "Double"]       3.9717280000000001e+00
$End
