*************************************************
******************* 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                                     -6.4657732627413544e-01
1                                      3.2328866313593463e-01
2                                      3.2328866313820082e-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                                     -3.1808652079197586e-01
1                                      1.5904326039581440e-01
2                                      1.5904326039617300e-01
   &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                                      9.0685033487697675e-01
1                                      9.0685033487381617e-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                                      8.6465773262741212e+00
1                                      6.7671133686406537e-01
2                                      6.7671133686179907e-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                                     -6.4657732627412123e-01
1                                      3.2328866313593463e-01
2                                      3.2328866313820093e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      1.8137006697507576e+00
1                                      9.1205741506559523e-01
2                                      9.1205741506243188e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      1.8137006697507929e+00
1                                      9.1205741506559257e-01
2                                      9.1205741506243199e-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                                     -7.6377179002516428e+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"]      -7.6377179002516428e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6914059976149582e+00
   &eCorr [&Type "Double"]      -3.2671150816760486e-01
   &eXC [&Type "Double"]      -7.0181175057825627e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       5.8891899999999997e-01
   &PREP [&Type "Double"]       2.7584999999999998e-02
   &FOCK [&Type "Double"]       5.1581299999999997e-01
   &DENS [&Type "Double"]       1.9160000000000288e-03
   &ETOT [&Type "Double"]       3.5099999999996245e-04
   &POP [&Type "Double"]       1.1849999999999916e-03
   &TRAFO [&Type "Double"]       1.0090000000000099e-03
   &DIIS [&Type "Double"]       4.4370000000000104e-03
   &SOSCF [&Type "Double"]       1.7319999999999003e-03
   &J [&Type "Double"]       2.3137799999999992e-01
   &XC [&Type "Double"]       3.3748900000000004e-01
   &FOCKSTART [&Type "Double"]       4.8600000000001073e-04
   &INT_BF [&Type "Double"]       1.3427000000000031e-01
   &INT_DENS [&Type "Double"]       5.5072000000000412e-02
   &INT_DENSIO [&Type "Double"]       6.8779750999999908e+02
   &INT_FUNC [&Type "Double"]       6.2186000000000199e-02
   &INT_POT [&Type "Double"]       6.6888999999999144e-02
   &INT_POTIO [&Type "Double"]       4.7750000000000570e-03
   &INT_SUM [&Type "Double"]       9.9999999997324451e-07
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6377179002516428e+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"] 43
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       8.2194323938893032e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      1.7074503859740159e-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                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                     -8.2194323938893032e-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
$SCF_Chemical_Shift
   &GeometryIndex 1
   &numOfNucs [&Type "Integer"] 3
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
   &NUC [&Type "Integer"] 1 "Index of the nuclei"
   &NUC [&Type "Integer"] 2 "Index of the nuclei"
   &NUC [&Type "Integer"] 0 "Index of the nuclei"
   &Elems [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elems [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elems [&Type "Integer"] 8 "Atomic number of the nuclei"
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.1517068886725554e+01        -1.7069396683580739e-12         3.5485475128905945e-12
1                                     -2.2670892367530884e-12         3.6634220347177447e+01        -9.3653320752602376e+00
2                                      2.9619136669266517e-12        -9.3270493717548781e+00         2.9821075688024912e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.1517068886686776e+01         3.5025652397437740e-12         9.7246221922102874e-12
1                                      0.0000000000000000e+00         3.6634220347148734e+01         9.3653320752516365e+00
2                                      0.0000000000000000e+00         9.3270493718509133e+00         2.9821075688013348e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      3.7244112488664075e+02        -5.4932526876674994e-12         3.4525902156929509e-11
1                                      0.0000000000000000e+00         3.9819918470605353e+02        -5.2553475141657709e-11
2                                      1.0045827545037380e-12         1.4868961709655947e-10         3.8837809585382149e+02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      2.8018551077139224e+00         1.5448974423359270e-12        -3.7405413003881816e-12
1                                      3.0943035590192586e-12         2.0899805367224928e+00         2.4321891173787273e+00
2                                     -2.6122107803365673e-12         5.5063197436640143e-01         1.1093676466199391e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      2.8018551077804350e+00        -2.5024864972986117e-12        -8.8158801496184047e-12
1                                      2.5111423404633199e-12         2.0899805367708297e+00        -2.4321891173831482e+00
2                                      2.5409074761129966e-12        -5.5063197445218182e-01         1.1093676466269931e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -6.5647810435854709e+01         1.1047449433462929e-10        -8.2071538679676399e-11
1                                     -6.5492594151758287e-11        -4.2986845999467334e+01         3.6637705313760072e-10
2                                     -6.2283111704623462e-11        -3.0899593608411548e-10        -6.2908192682693667e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.4318923994439476e+01         0.0000000000000000e+00         0.0000000000000000e+00
1                                      0.0000000000000000e+00         3.8724200883899940e+01        -6.9331429578815102e+00
2                                      0.0000000000000000e+00        -8.7764173973884763e+00         3.0930443334644853e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.4318923994467212e+01         1.0000787424451624e-12         0.0000000000000000e+00
1                                      2.9433566621789620e-12         3.8724200883919565e+01         6.9331429578684887e+00
2                                      2.7135554377467274e-12         8.7764173973987312e+00         3.0930443334640341e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.0679331445078606e+02         1.0498124164696179e-10        -4.7545636522746890e-11
1                                     -6.5478757992244455e-11         3.5521233870658619e+02         3.1382357799594303e-10
2                                     -6.1278528950119721e-11        -1.6030631898755601e-10         3.2546990317112784e+02
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      1.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      0.0000000000000000e+00         5.1576651163478082e-01        -8.5672919027898764e-01
2                                      0.0000000000000000e+00         8.5672919027898764e-01         5.1576651163478082e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      1.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      0.0000000000000000e+00         5.1576651163408205e-01         8.5672919027940819e-01
2                                      0.0000000000000000e+00        -8.5672919027940819e-01         5.1576651163408205e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      1.0000000000000000e+00         2.9242445345202073e-12         0.0000000000000000e+00
1                                      0.0000000000000000e+00         2.9290537092491092e-12         1.0000000000000000e+00
2                                      2.9242445345193894e-12        -1.0000000000000000e+00         2.9290537092499250e-12
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.4318923994439476e+01
1                                      2.6062082083934612e+01
2                                      4.3592562134610205e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.4318923994467212e+01
1                                      2.6062082083938115e+01
2                                      4.3592562134621794e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      3.0679331445078606e+02
1                                      3.2546990317112784e+02
2                                      3.5521233870658619e+02
   &siso [&Type "Double"]       3.1324522737661418e+01
   &siso [&Type "Double"]       3.1324522737675707e+01
   &siso [&Type "Double"]       3.2915851877616672e+02
   &saniso [&Type "Double"]       1.8402059095423162e+01
   &saniso [&Type "Double"]       1.8402059095419130e+01
   &saniso [&Type "Double"]       3.9080729895629247e+01
$End
$SCF_Spin_Spin_Coupling
   &GeometryIndex 1
   &numOfNucPairs [&Type "Integer"] 1 "Number of nuclei pairs to calculate"
   &numOfNucPairsDSO [&Type "Integer"] 1 "number of nuclear pairs to calculate DSO"
   &numOfNucPairsPSO [&Type "Integer"] 1 "number of nuclear pairs to calculate PSO"
   &numOfNucPairsFC [&Type "Integer"] 1 "number of nuclear pairs to calculate FC"
   &numOfNucPairsSD [&Type "Integer"] 1 "number of nuclear pairs to calculate SD"
   &numOfNucPairsSD_FC [&Type "Integer"] 1 "number of nuclear pairs to calculate SD/FC"
   &pairsInfo [&Type "ArrayOfIntegers", &Dim (1,4)] "Pairs Info: Col1->Index of A. Col2->Atom. Num. of A.  Col3->Index of B. Col4->Atom. Num. of B."
                                                         0                           1                           2                           3

0                                                        1                           1                           2                           1
   &pairsDistances [&Type "ArrayOfDoubles", &Dim (1,1)] "The distances of each pair"
                                                         0

0                                      1.5264780000000000e+00
   &pairsTotalSSCIso [&Type "ArrayOfDoubles", &Dim (1,1)] "The Spin-Spin coupling constant for each pair"
                                                         0

0                                     -9.7332592069435151e+00
   &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"]       1.1253900000000004e-01
   &SCF [&Type "Double"]       6.9663200000000003e-01
   &PROPINT [&Type "Double"]       5.0973299999999999e-01
   &RESPONSE [&Type "Double"]       7.0357500000000028e-01
   &PROP [&Type "Double"]       6.3747000000000220e-02
   &SUM [&Type "Double"]       2.0862260000000008e+00
$End
