*************************************************
******************* 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"] 5
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(5,4), &Units "Bohr"] 
              C      0.000000000000    0.000000000000    0.000000000000
              H      1.189227332790    1.189227332790    1.189227332790
              H      1.189227332790   -1.189227332790   -1.189227332790
              H     -1.189227332790    1.189227332790   -1.189227332790
              H     -1.189227332790   -1.189227332790    1.189227332790
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 5
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] 
                                                         0

0                                                        6
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (5,1)] 
                                                         0

0                                     -2.1252675602123183e-01
1                                      5.3131688831165702e-02
2                                      5.3131689006072458e-02
3                                      5.3131689164882978e-02
4                                      5.3131689019112471e-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"] 5
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] 
                                                         0

0                                                        6
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (5,1)] 
                                                         0

0                                     -1.2819938017613008e-01
1                                      3.2049845105250885e-02
2                                      3.2049845041236757e-02
3                                      3.2049844988499943e-02
4                                      3.2049845041141944e-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"] 5 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 4 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (4,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           1
1                                                        0                           6                           2                           1
2                                                        0                           6                           3                           1
3                                                        0                           6                           4                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (4,1)] "The bond orders"
                                                         0

0                                      9.9644815045649859e-01
1                                      9.9644815045585100e-01
2                                      9.9644815045544133e-01
3                                      9.9644815045607982e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.2125267560212336e+00
1                                      9.4686831116883463e-01
2                                      9.4686831099392743e-01
3                                      9.4686831083511724e-01
4                                      9.4686831098088720e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (5,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      1.0000000000000000e+00
2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
4                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -2.1252675602123361e-01
1                                      5.3131688831165369e-02
2                                      5.3131689006072569e-02
3                                      5.3131689164882756e-02
4                                      5.3131689019112804e-02
   &VA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's total valence"
                                                         0

0                                      3.9857926018238810e+00
1                                      9.8939026142630926e-01
2                                      9.8939026161525245e-01
3                                      9.8939026178049971e-01
4                                      9.8939026162291777e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's bonded valence"
                                                         0

0                                      3.9857926018238703e+00
1                                      9.8939026142630615e-01
2                                      9.8939026161526045e-01
3                                      9.8939026178050049e-01
4                                      9.8939026162291477e-01
   &FA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      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                                     -4.0428399562377756e+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"]      -4.0428399562377756e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -4.8869389951815707e+00
   &eCorr [&Type "Double"]      -3.0525942019701219e-01
   &eXC [&Type "Double"]      -5.1921984153785825e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       6.0637299999999994e-01
   &PREP [&Type "Double"]       2.1658999999999998e-02
   &FOCK [&Type "Double"]       5.3774699999999998e-01
   &DENS [&Type "Double"]       2.0509999999999140e-03
   &ETOT [&Type "Double"]       3.8099999999997858e-04
   &POP [&Type "Double"]       1.1609999999999676e-03
   &TRAFO [&Type "Double"]       8.5100000000001841e-04
   &DIIS [&Type "Double"]       3.5870000000000485e-03
   &SOSCF [&Type "Double"]       1.8249999999999655e-03
   &J [&Type "Double"]       1.1513200000000007e-01
   &XC [&Type "Double"]       4.7131899999999988e-01
   &FOCKSTART [&Type "Double"]       4.9799999999991865e-04
   &INT_BF [&Type "Double"]       1.9223200000000057e-01
   &INT_DENS [&Type "Double"]       6.9889999999999536e-02
   &INT_DENSIO [&Type "Double"]       1.1386241889999981e+03
   &INT_FUNC [&Type "Double"]       1.0381700000000019e-01
   &INT_POT [&Type "Double"]       7.4983000000001909e-02
   &INT_POTIO [&Type "Double"]       7.6959999999993214e-03
   &INT_SUM [&Type "Double"]       1.0000000000010001e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -4.0428399562377756e+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"] 5
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 34
   &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."]       3.6664635367802752e-10
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.5950717052677930e-10
1                                      2.4746742632517083e-11
2                                      2.5782392410259036e-10
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

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

0                                      2.5950717052677930e-10
1                                      2.4746742632517083e-11
2                                      2.5782392410259036e-10
   &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"] 5
   &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"] 3 "Index of the nuclei"
   &NUC [&Type "Integer"] 4 "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"] 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                                      2.9897903855010920e+01         4.1229786120259870e+00         4.1229786106382269e+00
1                                      4.1229786027551070e+00         2.9897903851584978e+01         4.1229786112587741e+00
2                                      4.1229786095371841e+00         4.1229786152341843e+00         2.9897903852057709e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.9897903854689883e+01        -4.1229786079531854e+00        -4.1229786185218877e+00
1                                     -4.1229786047470665e+00         2.9897903852722322e+01         4.1229786162338646e+00
2                                     -4.1229786022385211e+00         4.1229786133831459e+00         2.9897903850263482e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.9897903853261951e+01        -4.1229786056593500e+00         4.1229786120009315e+00
1                                     -4.1229786098725150e+00         2.9897903853391302e+01        -4.1229786182011070e+00
2                                      4.1229786107793842e+00        -4.1229786080250355e+00         2.9897903849814053e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.9897903862194113e+01         4.1229786194582321e+00        -4.1229786188115227e+00
1                                      4.1229786107608177e+00         2.9897903852804582e+01        -4.1229786109232780e+00
2                                     -4.1229786018635366e+00        -4.1229786013829175e+00         2.9897903842341581e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.4580582136779441e+02         3.0050114932744672e-08        -1.7592363822848829e-08
1                                      6.4297004553522837e-09         2.4580582134430668e+02         6.1839474602582001e-09
2                                      2.0911425430696574e-08         3.2104638645390579e-08         2.4580582131862499e+02
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.4820979506035117e+00        -9.9707829043336960e-01        -9.9707828502189610e-01
1                                     -9.9707828119185615e-01         1.4820979578636169e+00        -9.9707828943660370e-01
2                                     -9.9707828549657174e-01        -9.9707828779123164e-01         1.4820979527144216e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.4820979562896344e+00         9.9707827986036457e-01         9.9707829444840679e-01
1                                      9.9707828549543220e-01         1.4820979619103505e+00        -9.9707828769061457e-01
2                                      9.9707827755859568e-01        -9.9707829286251959e-01         1.4820979675137382e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.4820979699529537e+00         9.9707828522420117e-01        -9.9707828742677684e-01
1                                      9.9707828290877287e-01         1.4820979645569048e+00         9.9707829156004935e-01
2                                     -9.9707828775160623e-01         9.9707828136144405e-01         1.4820979725147672e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                      1.4820979519098358e+00        -9.9707829676153181e-01         9.9707829809210580e-01
1                                     -9.9707828359256889e-01         1.4820979618742884e+00         9.9707828990530223e-01
2                                      9.9707827393693105e-01         9.9707827542134198e-01         1.4820979730617323e+00
   &SPSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Paramagnetic contribution"
                                                         0                           1                           2

0                                     -4.6715672484418782e+01        -9.4051684364932271e-10        -4.2190127805497522e-08
1                                     -5.0366063979467097e-08        -4.6715672451911118e+01        -5.3835665370731341e-08
2                                      3.7903751762045979e-08         3.4789525083304610e-11        -4.6715672411517055e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1380001805614430e+01         3.1259003215926175e+00         3.1259003256163309e+00
1                                      3.1259003215632508e+00         3.1380001809448594e+01         3.1259003218221704e+00
2                                      3.1259003240406122e+00         3.1259003274429524e+00         3.1380001804772132e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1380001810979518e+01        -3.1259003280928210e+00        -3.1259003240734811e+00
1                                     -3.1259003192516341e+00         3.1380001814632674e+01         3.1259003285432501e+00
2                                     -3.1259003246799253e+00         3.1259003205206262e+00         3.1380001817777220e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1380001823214904e+01        -3.1259003204351488e+00         3.1259003245741548e+00
1                                     -3.1259003269637420e+00         3.1380001817948205e+01        -3.1259003266410579e+00
2                                      3.1259003230277780e+00        -3.1259003266635914e+00         3.1380001822328822e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      3.1380001814103949e+01         3.1259003226967002e+00        -3.1259003207194169e+00
1                                      3.1259003271682486e+00         3.1380001814678870e+01        -3.1259003210179759e+00
2                                     -3.1259003279266055e+00        -3.1259003259615756e+00         3.1380001815403315e+01
   &STot [&Type "ArrayOfDoubles", &Dim (3,3)] "Total tensor"
                                                         0                           1                           2

0                                      1.9909014888337563e+02         2.9109598089095351e-08        -5.9782491628346358e-08
1                                     -4.3936363524114815e-08         1.9909014889239558e+02        -4.7651717910473142e-08
2                                      5.8815177192742553e-08         3.2139428170473882e-08         1.9909014890710793e+02
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -5.3559631501394878e-01         6.1628179768423030e-01         5.7735026906252696e-01
1                                     -2.6591753511677252e-01        -7.7198091364715515e-01         5.7735026931830824e-01
2                                      8.0151385007428211e-01         1.5569911627108429e-01         5.7735026918804200e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      8.0452662761835336e-01         1.3929670646885789e-01        -5.7735026891824359e-01
1                                      5.2289779989788843e-01        -6.2709214436591054e-01         5.7735026919237808e-01
2                                      2.8162882720876981e-01         7.6638885041569627e-01         5.7735026945825574e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -1.5695254151569105e-01         8.0126934693957064e-01         5.7735026921860799e-01
1                                     -7.7239588067043630e-01         2.6470978521084609e-01        -5.7735026901956910e-01
2                                     -6.1544333876897750e-01        -5.3655956171580954e-01         5.7735026933069999e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      7.9285045538420362e-01        -1.9507645166735055e-01        -5.7735026924903809e-01
1                                     -5.6536639059553939e-01        -5.8909040991862727e-01        -5.7735026918403354e-01
2                                      2.2748406489693468e-01        -7.8416686167344496e-01         5.7735026913580589e-01
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      8.3105885264575763e-01        -5.4737354446906961e-01         9.8607232262569719e-02
1                                      5.3305414603060008e-01         7.3328238682717584e-01        -4.2207845072761963e-01
2                                      1.5872763098687181e-01         4.0333502697435963e-01         9.0118055636863792e-01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8254101479673562e+01
1                                      2.8254101486190546e+01
2                                      3.7631802453971027e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8254101488779266e+01
1                                      2.8254101491759744e+01
2                                      3.7631802462850388e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8254101493249966e+01
1                                      2.8254101499642829e+01
2                                      3.7631802470599126e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      2.8254101489271228e+01
1                                      2.8254101491689354e+01
2                                      3.7631802463225561e+01
   &sTotEigen [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      1.9909014887852820e+02
1                                      1.9909014889366321e+02
2                                      1.9909014891068765e+02
   &siso [&Type "Double"]       3.1380001806611720e+01
   &siso [&Type "Double"]       3.1380001814463135e+01
   &siso [&Type "Double"]       3.1380001821163976e+01
   &siso [&Type "Double"]       3.1380001814728708e+01
   &siso [&Type "Double"]       1.9909014889429307e+02
   &saniso [&Type "Double"]       9.3777009710389727e+00
   &saniso [&Type "Double"]       9.3777009725808824e+00
   &saniso [&Type "Double"]       9.3777009741527309e+00
   &saniso [&Type "Double"]       9.3777009727452700e+00
   &saniso [&Type "Double"]       2.4591940928075928e-08
$End
$SCF_Spin_Spin_Coupling
   &GeometryIndex 1
   &numOfNucPairs [&Type "Integer"] 6 "Number of nuclei pairs to calculate"
   &numOfNucPairsDSO [&Type "Integer"] 6 "number of nuclear pairs to calculate DSO"
   &numOfNucPairsPSO [&Type "Integer"] 6 "number of nuclear pairs to calculate PSO"
   &numOfNucPairsFC [&Type "Integer"] 6 "number of nuclear pairs to calculate FC"
   &numOfNucPairsSD [&Type "Integer"] 6 "number of nuclear pairs to calculate SD"
   &numOfNucPairsSD_FC [&Type "Integer"] 6 "number of nuclear pairs to calculate SD/FC"
   &pairsInfo [&Type "ArrayOfIntegers", &Dim (6,4)] "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
1                                                        1                           1                           3                           1
2                                                        1                           1                           4                           1
3                                                        2                           1                           3                           1
4                                                        2                           1                           4                           1
5                                                        3                           1                           4                           1
   &pairsDistances [&Type "ArrayOfDoubles", &Dim (6,1)] "The distances of each pair"
                                                         0

0                                      1.7799631307282744e+00
1                                      1.7799631307282744e+00
2                                      1.7799631307282744e+00
3                                      1.7799631307282744e+00
4                                      1.7799631307282744e+00
5                                      1.7799631307282744e+00
   &pairsTotalSSCIso [&Type "ArrayOfDoubles", &Dim (6,1)] "The Spin-Spin coupling constant for each pair"
                                                         0

0                                     -1.2532746087322948e+01
1                                     -1.2532746095516249e+01
2                                     -1.2532746108097587e+01
3                                     -1.2532746102352220e+01
4                                     -1.2532746095260375e+01
5                                     -1.2532746081903682e+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"]       1.1128500000000000e-01
   &SCF [&Type "Double"]       7.0431299999999997e-01
   &PROPINT [&Type "Double"]       3.4621100000000005e-01
   &RESPONSE [&Type "Double"]       7.8783400000000015e-01
   &PROP [&Type "Double"]       6.2730000000000175e-02
   &SUM [&Type "Double"]       2.0123730000000002e+00
$End
