*************************************************
******************* 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                                     -3.1573018342361614e-01
1                                      1.5786509171233698e-01
2                                      1.5786509171128282e-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                                     -1.5538973238808751e-01
1                                      7.7694866194139678e-02
2                                      7.7694866193934398e-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                                      1.0049553300170946e+00
1                                      1.0049553300176490e+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                                      8.3157301834236126e+00
1                                      8.4213490828766302e-01
2                                      8.4213490828871695e-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                                     -3.1573018342361259e-01
1                                      1.5786509171233698e-01
2                                      1.5786509171128305e-01
   &VA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's total valence"
                                                         0

0                                      2.0099106600347336e+00
1                                      1.0117578374734690e+00
2                                      1.0117578374740230e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (3,1)] "Mayer's bonded valence"
                                                         0

0                                      2.0099106600347438e+00
1                                      1.0117578374734686e+00
2                                      1.0117578374740230e+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                                     -7.6276256106189109e+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"]      -7.6276256106189109e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -6.6970561802122228e+00
   &eCorr [&Type "Double"]      -3.3100657689559970e-01
   &eXC [&Type "Double"]      -7.0280627571078229e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       3.1433000000000000e-01
   &PREP [&Type "Double"]       2.1065999999999998e-02
   &FOCK [&Type "Double"]       2.7417599999999998e-01
   &DENS [&Type "Double"]       1.8670000000000075e-03
   &ETOT [&Type "Double"]       3.5000000000003084e-04
   &POP [&Type "Double"]       1.0650000000000381e-03
   &TRAFO [&Type "Double"]       5.6900000000001394e-04
   &DIIS [&Type "Double"]       2.5429999999999689e-03
   &SOSCF [&Type "Double"]       1.8569999999999975e-03
   &J [&Type "Double"]       3.9445999999999974e-02
   &XC [&Type "Double"]       2.5579299999999994e-01
   &FOCKSTART [&Type "Double"]       4.5700000000000254e-04
   &INT_PREP [&Type "Double"]       1.0000000000010001e-06
   &INT_BF [&Type "Double"]       9.4200000000001186e-02
   &INT_DENS [&Type "Double"]       3.3958999999999212e-02
   &INT_DENSIO [&Type "Double"]       4.4569013999999981e+02
   &INT_FUNC [&Type "Double"]       7.4971999999999928e-02
   &INT_POT [&Type "Double"]       3.0688999999999331e-02
   &INT_POTIO [&Type "Double"]       5.6300000000002737e-03
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -7.6276256106189109e+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"] 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."]       7.9612062937609007e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      1.9656764861024195e-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                                     -7.9612062937609007e-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                                      2.3807511498363318e+01        -7.9820421370511731e-12         1.1088394521444731e-11
1                                     -1.3476145308077925e-12         3.7879428286681232e+01        -6.7793433839248562e+00
2                                      2.6401087871259381e-12        -7.8786932976536130e+00         3.0794643252020368e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.3807511498387402e+01         7.0883609432199629e-12         1.0599570375630350e-11
1                                      1.4178423055789003e-12         3.7879428286685574e+01         6.7793433839239299e+00
2                                      2.2597717782775069e-12         7.8786932976398170e+00         3.0794643252036462e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      3.6178233634418137e+02        -2.4496906160555654e-12         7.6493624255364960e-11
1                                      1.1904581679652650e-12         3.9423193659861221e+02         2.0257498906097853e-11
2                                      1.7240968229186729e-12         2.0070564125517563e-11         3.8165979941527047e+02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      3.9890508647248052e-01         6.3690043215476269e-12        -1.2677262059740458e-11
1                                      8.5667099449579334e-12         9.2621819982048859e-01         2.4550270111803912e-01
2                                     -8.7071655817796024e-12        -1.0820009924809275e+00         2.5326659010523309e-02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      3.9890508655174417e-01        -4.4928388307574430e-12        -7.6587100587565754e-12
1                                     -8.4063185102850175e-12         9.2621819984868903e-01        -2.4550270113594364e-01
2                                     -6.6698618206394882e-12         1.0820009922367537e+00         2.5326659138415433e-02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -4.2468401981087510e+01         5.3044580475654203e-11        -1.5507247313759329e-11
1                                      3.6165598284079434e-11        -3.2227591737963500e+01         7.1349163405166496e-10
2                                      2.6887554733736256e-10        -2.3060958194564676e-09        -4.4633276758257630e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.4206416584835800e+01        -1.6130378155035462e-12        -1.5888675382957272e-12
1                                      7.2190954141501409e-12         3.8805646486501722e+01        -6.5338406828068170e+00
2                                     -6.0670567946536639e-12        -8.9606942901345406e+00         3.0819969911030892e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.4206416584939145e+01         2.5955221124625198e-12         2.9408603168737743e-12
1                                     -6.9884762047061172e-12         3.8805646486534265e+01         6.5338406827879858e+00
2                                     -4.4100900423619817e-12         8.9606942898765709e+00         3.0819969911174876e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1931393436309384e+02         5.0594889859598636e-11         6.0986376941605634e-11
1                                      3.7356056452044697e-11         3.6200434486064870e+02         7.3374913295776277e-10
2                                      2.7059964416028124e-10        -2.2860252553309499e-09         3.3702652265701283e+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         5.0556511241945012e-01        -8.6278845443382490e-01
2                                      0.0000000000000000e+00         8.6278845443382490e-01         5.0556511241945012e-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         5.0556511242028135e-01         8.6278845443333818e-01
2                                      0.0000000000000000e+00        -8.6278845443333818e-01         5.0556511242028135e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      1.0000000000000000e+00        -9.5198631018216568e-12         1.0202394484792876e-12
1                                     -1.0202394484792876e-12        -2.8913115618664835e-11         1.0000000000000000e+00
2                                     -9.5198631017921611e-12        -1.0000000000000000e+00        -2.8913115618674535e-11
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.4206416584835800e+01
1                                      2.6102427384145152e+01
2                                      4.3523189013387430e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.4206416584939145e+01
1                                      2.6102427384380825e+01
2                                      4.3523189013328327e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      3.1931393436309384e+02
1                                      3.3702652265701283e+02
2                                      3.6200434486064870e+02
   &siso [&Type "Double"]       3.1277344327456138e+01
   &siso [&Type "Double"]       3.1277344327549429e+01
   &siso [&Type "Double"]       3.3944826729358510e+02
   &saniso [&Type "Double"]       1.8368767028896954e+01
   &saniso [&Type "Double"]       1.8368767028668344e+01
   &saniso [&Type "Double"]       3.3834116350595366e+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                                     -4.6128352439496751e+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"]       9.3040000000000039e-02
   &SCF [&Type "Double"]       4.0179900000000002e-01
   &PROPINT [&Type "Double"]       1.3964900000000002e-01
   &RESPONSE [&Type "Double"]       1.7901900000000004e-01
   &PROP [&Type "Double"]       4.6599999999999975e-02
   &SUM [&Type "Double"]       8.6010700000000007e-01
$End
