*************************************************
******************* 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"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              C      0.000000000000    0.000000000000    0.000000000000
              O      0.000000000000    0.000000000000    2.286568622045
              H      0.000000000000    1.783839109459   -1.029900742987
              H      0.000000000000   -1.783839109459   -1.029900742987
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                      1.6223977102106790e-01
1                                     -2.4035834677166434e-01
2                                      3.9059287867333370e-02
3                                      3.9059287883281835e-02
   &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"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                      1.3872128130599215e-01
1                                     -1.3021446745421628e-01
2                                     -4.2534069273982844e-03
3                                     -4.2534069243389538e-03
   &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"] 4 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 3 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (3,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           8
1                                                        0                           6                           2                           1
2                                                        0                           6                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      2.1035762079828602e+00
1                                      9.2445993778656621e-01
2                                      9.2445993778677360e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic population"
                                                         0

0                                      5.8377602289789321e+00
1                                      8.2403583467716572e+00
2                                      9.6094071213266641e-01
3                                      9.6094071211671828e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      8.0000000000000000e+00
2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic charge"
                                                         0

0                                      1.6223977102106790e-01
1                                     -2.4035834677165724e-01
2                                      3.9059287867333592e-02
3                                      3.9059287883281724e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      3.9524960835562117e+00
1                                      2.1739538119809811e+00
2                                      9.5578005044454262e-01
3                                      9.5578005044654046e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      3.9524960835562002e+00
1                                      2.1739538119809714e+00
2                                      9.5578005044453973e-01
3                                      9.5578005044653969e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      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                                     -1.1428213599400715e+02
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 8
   &nBetaEl [&Type "Integer"] 8
   &nTotalEl [&Type "Integer"] 16
   &finalEn [&Type "Double"]      -1.1428213599400715e+02  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -1.0536512602328397e+01
   &eCorr [&Type "Double"]      -5.2086383141178438e-01
   &eXC [&Type "Double"]      -1.1057376433740181e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       8.8160700000000003e-01
   &PREP [&Type "Double"]       2.1668000000000000e-02
   &FOCK [&Type "Double"]       8.0129800000000007e-01
   &DENS [&Type "Double"]       2.6380000000000292e-03
   &ETOT [&Type "Double"]       5.0799999999981416e-04
   &POP [&Type "Double"]       1.1929999999999996e-03
   &TRAFO [&Type "Double"]       8.3199999999997165e-04
   &DIIS [&Type "Double"]       3.7879999999998748e-03
   &SOSCF [&Type "Double"]       3.1350000000000544e-03
   &J [&Type "Double"]       2.3446100000000014e-01
   &XC [&Type "Double"]       6.2162000000000017e-01
   &FOCKSTART [&Type "Double"]       5.7499999999990892e-04
   &INT_PREP [&Type "Double"]       1.9999999999742446e-06
   &INT_BF [&Type "Double"]       2.5434900000000343e-01
   &INT_DENS [&Type "Double"]       9.6400999999999862e-02
   &INT_DENSIO [&Type "Double"]       2.0045497709999972e+03
   &INT_FUNC [&Type "Double"]       1.2881900000000124e-01
   &INT_POT [&Type "Double"]       1.0449800000000192e-01
   &INT_POTIO [&Type "Double"]       9.9579999999972330e-03
   &INT_SUM [&Type "Double"]       2.0000000000020002e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.1428213599400715e+02  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 16
   &NumOfBasisFuncts [&Type "Integer"] 38
   &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."]       8.9158915211544842e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                     -5.1172907057639438e-12
2                                      1.2632109422509257e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                     -2.1548000943663741e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      0.0000000000000000e+00
1                                     -5.1172907057639438e-12
2                                     -8.9158915211544842e-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"] 2 "Index of the nuclei"
   &NUC [&Type "Integer"] 3 "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"] 6 "Atomic number of the nuclei"
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.3516642462276174e+01        -2.2126405442361514e-11         1.7163117841273129e-11
1                                      8.1737556632086729e-12         3.6000058210604813e+01        -6.6152942234141365e+00
2                                     -1.5183497998992126e-12        -7.2645235832235358e+00         3.0322834831704071e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.3516642462015504e+01         1.3669673210573911e-11         1.3625878002411218e-11
1                                     -8.8459804505901240e-12         3.6000058210575219e+01         6.6152942234540655e+00
2                                      0.0000000000000000e+00         7.2645235833355786e+00         3.0322834831438918e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.3689917034943258e+02        -1.0542568275830465e-11         2.0001426316557447e-10
1                                      0.0000000000000000e+00         2.5779403210223245e+02         8.5344230169053989e-11
2                                      0.0000000000000000e+00        -1.5052483619236236e-10         2.6145983824394966e+02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -1.1461830835340590e+00        -2.1456898693256093e-11         1.2755228860655639e-10
1                                      9.4522354026821896e-12        -1.4508914270431941e+01         8.5572261672865544e+00
2                                      3.3833082467304982e-11         5.4095898695455773e+00        -8.3087014164342641e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -1.1461830834813780e+00         1.0343503134088355e-11         1.1658213864176348e-10
1                                     -2.0246001017603909e-11        -1.4508914270392989e+01        -8.5572261672880483e+00
2                                     -6.7689315666870037e-11        -5.4095898697598885e+00        -8.3087014157330241e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -1.2035863051713027e+02        -9.9486133567443361e-11         1.6175194975637447e-09
1                                     -2.2661832696988314e-10        -3.4227526985295532e+02         6.4516657507043153e-10
2                                      1.2707251481510678e-09         1.3908317213320700e-09        -2.8976778450213470e+02
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.2370459378742115e+01        -4.3583304135617606e-11         1.4471540644782952e-10
1                                      1.7625991065890862e-11         2.1491143940172872e+01         1.9419319438724179e+00
2                                      3.2314732667405767e-11        -1.8549337136779585e+00         2.2014133415269807e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      2.2370459378534125e+01         2.4013176344662264e-11         1.3020801664417471e-10
1                                     -2.9091981468194033e-11         2.1491143940182230e+01        -1.9419319438339828e+00
2                                     -6.7290870754131936e-11         1.8549337135756900e+00         2.2014133415705892e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      1.1654053983230231e+02        -1.1002870184327383e-10         1.8175337607293192e-09
1                                     -2.2643463527223313e-10        -8.4481237750722869e+01         7.3051080523948550e-10
2                                      1.2708788172443973e-09         1.2403068851397076e-09        -2.8307946258185041e+01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      2.3049911240127838e-11        -3.2928170538530225e-10        -1.0000000000000000e+00
1                                      9.9924377318042723e-01         3.8882923760214703e-02         1.0229044832927777e-11
2                                     -3.8882923760214710e-02         9.9924377318042723e-01        -3.2992894166992494e-10
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      4.4034856975039419e-12        -1.2449613674447488e-10        -1.0000000000000000e+00
1                                      9.9924377318060642e-01        -3.8882923755612940e-02         9.2409294564245345e-12
2                                      3.8882923755612940e-02         9.9924377318060642e-01        -1.2423076902832281e-10
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -1.3758644463719990e-11         0.0000000000000000e+00        -1.0000000000000000e+00
1                                      1.5282350931232845e-11         1.0000000000000002e+00         0.0000000000000000e+00
2                                      1.0000000000000000e+00        -1.5282350931246309e-11        -1.3758644463705042e-11
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.1488554450991995e+01
1                                      2.2016722904450667e+01
2                                      2.2370459378742115e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.1488554450999739e+01
1                                      2.2016722904888383e+01
2                                      2.2370459378534125e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -2.8307946258185041e+01
1                                     -8.4481237750722912e+01
2                                      1.1654053983230231e+02
   &siso [&Type "Double"]       2.1958578911394930e+01
   &siso [&Type "Double"]       2.1958578911474081e+01
   &siso [&Type "Double"]       1.2504519411314683e+00
   &saniso [&Type "Double"]       6.1782070102078634e-01
   &saniso [&Type "Double"]       6.1782070059006244e-01
   &saniso [&Type "Double"]       1.7293513183675628e+02
$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                                                        2                           1                           3                           1
   &pairsDistances [&Type "ArrayOfDoubles", &Dim (1,1)] "The distances of each pair"
                                                         0

0                                      1.8879339999999998e+00
   &pairsTotalSSCIso [&Type "ArrayOfDoubles", &Dim (1,1)] "The Spin-Spin coupling constant for each pair"
                                                         0

0                                      3.0823935903454995e+01
   &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"]       1.2614299999999998e-01
   &SCF [&Type "Double"]       9.8624800000000001e-01
   &PROPINT [&Type "Double"]       4.3972400000000000e-01
   &RESPONSE [&Type "Double"]       6.5968200000000010e-01
   &PROP [&Type "Double"]       5.6846999999999870e-02
   &SUM [&Type "Double"]       2.2686439999999997e+00
$End
