*************************************************
******************* 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                                     -3.2450063202177759e-01
1                                      1.6225031712881965e-01
2                                      1.6225031489291686e-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                                     -1.6030311810491860e-01
1                                      8.0151559556967844e-02
2                                      8.0151558547893798e-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                                      1.0034159729415466e+00
1                                      1.0034159738995105e+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                                      8.3245006320217740e+00
1                                      8.3774968287118001e-01
2                                      8.3774968510708325e-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                                     -3.2450063202177404e-01
1                                      1.6225031712881999e-01
2                                      1.6225031489291675e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0068319468409839e+00
1                                      1.0099079082971087e+00
2                                      1.0099079092550722e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0068319468410571e+00
1                                      1.0099079082971147e+00
2                                      1.0099079092550787e+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                                     -7.6279084382278413e+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"]      -7.6279084382278413e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6974316098125799e+00
   &eCorr [&Type "Double"]      -3.3109784170583723e-01
   &eXC [&Type "Double"]      -7.0285294515184171e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       1.9176629999999999e+00
   &PREP [&Type "Double"]       7.0241999999999999e-02
   &FOCK [&Type "Double"]       1.7249010000000002e+00
   &DENS [&Type "Double"]       2.1439999999999237e-03
   &ETOT [&Type "Double"]       5.6099999999970063e-04
   &POP [&Type "Double"]       1.3849999999999696e-03
   &TRAFO [&Type "Double"]       7.1300000000007469e-04
   &DIIS [&Type "Double"]       3.3859999999997781e-03
   &SOSCF [&Type "Double"]       2.2760000000001668e-03
   &XC [&Type "Double"]       8.0286499999999950e-01
   &FOCKSTART [&Type "Double"]       5.8200000000017960e-04
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       2.9417500000000035e-01
   &INT_DENS [&Type "Double"]       1.0178099999999748e-01
   &INT_DENSIO [&Type "Double"]       5.9359880619999931e+03
   &INT_FUNC [&Type "Double"]       2.4279100000000026e-01
   &INT_POT [&Type "Double"]       9.0731000000000922e-02
   &INT_POTIO [&Type "Double"]       2.0196000000003184e-02
   &INT_SUM [&Type "Double"]       9.9999999991773336e-07
   &SPLITRIJ [&Type "Double"]       2.7876000000000636e-02
   &COSX [&Type "Double"]       1.0312249999999998e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6279084382278413e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       1.0274371275144837e-02
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      1.2031254263026626e-09
1                                     -7.4173075805246400e-10
2                                      4.0395421349643836e-03
3                                     -1.0489006583654039e-09
4                                      6.3583694149743648e-03
5                                     -2.0478140242898863e-03
6                                     -1.5421846873026966e-10
7                                     -6.3583686731372904e-03
8                                     -2.0478155093836305e-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."]       8.1462354068433385e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -4.3562419250399045e-11
1                                      1.8030315573902556e-09
2                                      1.7806473730199818e-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                                     -4.3562419250399045e-11
1                                      1.8030315573902556e-09
2                                     -8.1462354068433385e-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"]       5.2600700000000000e-01
   &SCF [&Type "Double"]       2.1107909999999999e+00
   &SCFGRAD [&Type "Double"]       1.2196760000000002e+00
   &PROP [&Type "Double"]       6.7530000000000090e-02
   &SUM [&Type "Double"]       3.9240040000000000e+00
$End
