*************************************************
******************* 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                                     -3.1040153980900698e-01
1                                      1.5520077074875860e-01
2                                      1.5520076906022817e-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                                     -1.5267067201955520e-01
1                                      7.6335336368497431e-02
2                                      7.6335335651021685e-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                                      1.0058149018311600e+00
1                                      1.0058149025365464e+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                                      8.3104015398090034e+00
1                                      8.4479922925124129e-01
2                                      8.4479923093977161e-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                                     -3.1040153980900342e-01
1                                      1.5520077074875871e-01
2                                      1.5520076906022839e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0116298043676690e+00
1                                      1.0127493698390095e+00
2                                      1.0127493705443973e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0116298043677063e+00
1                                      1.0127493698390184e+00
2                                      1.0127493705444048e+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                                     -7.6275013029942016e+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"]      -7.6275013029942016e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6969053396815994e+00
   &eCorr [&Type "Double"]      -3.3096060330344135e-01
   &eXC [&Type "Double"]      -7.0278659429850405e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       1.9790079999999999e+00
   &PREP [&Type "Double"]       6.9415999999999992e-02
   &FOCK [&Type "Double"]       1.7691360000000003e+00
   &DENS [&Type "Double"]       1.8130999999999675e-02
   &ETOT [&Type "Double"]       5.4600000000026849e-04
   &POP [&Type "Double"]       1.3110000000002842e-03
   &TRAFO [&Type "Double"]       6.9300000000005468e-04
   &DIIS [&Type "Double"]       3.2179999999999431e-03
   &SOSCF [&Type "Double"]       2.2990000000003841e-03
   &XC [&Type "Double"]       8.1722800000000018e-01
   &FOCKSTART [&Type "Double"]       5.7899999999996843e-04
   &INT_PREP [&Type "Double"]       2.0000000000575113e-06
   &INT_BF [&Type "Double"]       2.9645000000000188e-01
   &INT_DENS [&Type "Double"]       1.0363000000000547e-01
   &INT_DENSIO [&Type "Double"]       6.1027195249999895e+03
   &INT_FUNC [&Type "Double"]       2.4099899999999849e-01
   &INT_POT [&Type "Double"]       9.2288000000007087e-02
   &INT_POTIO [&Type "Double"]       2.1373999999995591e-02
   &INT_SUM [&Type "Double"]       1.0000000000287557e-06
   &SPLITRIJ [&Type "Double"]       3.5668999999999604e-02
   &COSX [&Type "Double"]       1.0379109999999994e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6275013029942016e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 3
   &gradNorm [&Type "Double"]       1.1076140045398484e-02
   &grad [&Type "ArrayOfDoubles", &Dim (9,1)] 
                                                         0

0                                      1.0154067139226730e-09
1                                     -1.9121504485223622e-10
2                                      5.8812443115002552e-03
3                                     -9.7828627391903975e-10
4                                      5.9565038921825207e-03
5                                     -2.9267695202222169e-03
6                                     -3.7116142438387701e-11
7                                     -5.9565037009216091e-03
8                                     -2.9267710659605138e-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."]       7.8690459024221859e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -4.2914093222953494e-11
1                                      1.6118667373055118e-09
2                                      2.0578368774411340e-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                                     -4.2914093222953494e-11
1                                      1.6118667373055118e-09
2                                     -7.8690459024221859e-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"]       5.2913300000000008e-01
   &SCF [&Type "Double"]       2.1679389999999996e+00
   &SCFGRAD [&Type "Double"]       1.2309419999999998e+00
   &PROP [&Type "Double"]       6.7610999999999422e-02
   &SUM [&Type "Double"]       3.9956249999999986e+00
$End
