*************************************************
******************* 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
              H      2.040904224635    0.000000000000    0.000000000000
              H     -1.020452112317    1.767474905249    0.000000000000
              H     -1.020452112317   -1.767474905249    0.000000000000
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

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

0                                     -4.3394974526719210e-01
1                                      1.4465042747009105e-01
2                                      1.4464965554855425e-01
3                                      1.4464966224854103e-01
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 2
   &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                                                        1
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                     -1.4856850662917509e-01
1                                      4.9522726876563894e-02
2                                      4.9522889604620146e-02
3                                      4.9522890147985721e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 2
   &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                           1
1                                                        0                           6                           2                           1
2                                                        0                           6                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      9.7665383772989300e-01
1                                      9.7665339463909673e-01
2                                      9.7665338823251235e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

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

0                                      6.4339497452671832e+00
1                                      8.5534957252990929e-01
2                                      8.5535034445144464e-01
3                                      8.5535033775145874e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

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

0                                     -4.3394974526718322e-01
1                                      1.4465042747009071e-01
2                                      1.4464965554855536e-01
3                                      1.4464966224854126e-01
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      3.8792446337840527e+00
1                                      9.8487812729486579e-01
2                                      9.8487714816828476e-01
3                                      9.8487714038379071e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9299606206015021e+00
1                                      9.8217453613444772e-01
2                                      9.8217366632468861e-01
3                                      9.8217365897092368e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      9.4928401318255040e-01
1                                      2.7035911604180300e-03
2                                      2.7034818435961927e-03
3                                      2.7034814128670719e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 2
   &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                                     -3.9801062378649391e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        2
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 4
   &nTotalEl [&Type "Integer"] 9
   &finalEn [&Type "Double"]      -3.9801062378649391e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -4.6247392091769992e+00
   &eCorr [&Type "Double"]      -2.5970983049278168e-01
   &eXC [&Type "Double"]      -4.8844490396697813e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.9050020000000001e+00
   &PREP [&Type "Double"]       2.9120999999999998e-02
   &FOCK [&Type "Double"]       2.6290400000000003e+00
   &DENS [&Type "Double"]       1.2866999999999518e-02
   &ETOT [&Type "Double"]       8.6500000000078181e-04
   &POP [&Type "Double"]       1.9450000000000855e-03
   &TRAFO [&Type "Double"]       4.3169999999996822e-03
   &DIIS [&Type "Double"]       1.3479999999999659e-02
   &SOSCF [&Type "Double"]       8.6850000000000538e-03
   &J [&Type "Double"]       1.6036829999999995e+00
   &XC [&Type "Double"]       1.2439239999999996e+00
   &FOCKSTART [&Type "Double"]       1.1729999999994210e-03
   &INT_BF [&Type "Double"]       3.4282400000000279e-01
   &INT_DENS [&Type "Double"]       2.8333099999999711e-01
   &INT_DENSIO [&Type "Double"]       5.0896753359999939e+03
   &INT_FUNC [&Type "Double"]       1.1092899999998901e-01
   &INT_POT [&Type "Double"]       4.6063299999999474e-01
   &INT_POTIO [&Type "Double"]       1.4240000000009301e-02
   &INT_SUM [&Type "Double"]       3.9999999997819558e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -3.9801062378649391e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 2
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 9
   &NumOfBasisFuncts [&Type "Integer"] 73
   &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."]       6.5187935294648143e-08
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      6.5187845177259096e-08
1                                     -1.0814602926828738e-10
2                                      7.3185575350407323e-12
   &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                                      6.5187845177259096e-08
1                                     -1.0814602926828738e-10
2                                      7.3185575350407323e-12
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 2
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_G_Tensor
   &GeometryIndex 1
   &g_matrix [&Type "ArrayOfDoubles", &Dim (3,3)] 
                                                         0                           1                           2

0                                      2.0028416164067875e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      0.0000000000000000e+00         2.0028416161999973e+00         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00         2.0022354113335048e+00
   &g_elec [&Type "Double"]       2.0023192777999999e+00  "The free electron g-value contribution"
   &g_RMC [&Type "Double"]      -1.2511074947546333e-04  "The reduced mass correction"
   &g_DSO [&Type "ArrayOfDoubles", &Dim (1,3)] 
                                                         0                           1                           2

0                                      3.6899210853009857e-05         7.4691244737473594e-05         7.4691204392105366e-05
   &g_PSO [&Type "ArrayOfDoubles", &Dim (1,3)] 
                                                         0                           1                           2

0                                      4.3450721273023123e-06         5.7275790473565599e-04         5.7275815187098783e-04
   &g_Tot [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                      2.0022354113335048e+00
1                                      2.0028416161999969e+00
2                                      2.0028416164067875e+00
   &g_iso [&Type "Double"]       2.0026395479800962e+00
   &Delta_g [&Type "ArrayOfDoubles", &Dim (1,3)] 
                                                         0                           1                           2

0                                     -8.3866466495052805e-05         5.2233839999704657e-04         5.2233860678763122e-04
   &Delta_g_iso [&Type "Double"]       3.2027018009639363e-04
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] 
                                                         0                           1                           2

0                                      0.0000000000000000e+00         1.8219985095380142e-04        -9.9999998340160701e-01
1                                      0.0000000000000000e+00         9.9999998340160723e-01         1.8219985095380142e-04
2                                      1.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 2
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_A_Tensor
   &GeometryIndex 1
   &numOfNucs [&Type "Integer"] 4 "Number of active nuclei"
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 2
   &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"] 0 "Index of the nuclei"
   &Elem [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elem [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elem [&Type "Integer"] 1 "Atomic number of the nuclei"
   &Elem [&Type "Integer"] 6 "Atomic number of the nuclei"
   &Isotope [&Type "Double"]       1.0000000000000000e+00  "Atomic mass"
   &Isotope [&Type "Double"]       1.0000000000000000e+00  "Atomic mass"
   &Isotope [&Type "Double"]       1.0000000000000000e+00  "Atomic mass"
   &Isotope [&Type "Double"]       1.3000000000000000e+01  "Atomic mass"
   &I [&Type "Double"]       5.0000000000000000e-01  "Spin of the nuclei"
   &I [&Type "Double"]       5.0000000000000000e-01  "Spin of the nuclei"
   &I [&Type "Double"]       5.0000000000000000e-01  "Spin of the nuclei"
   &I [&Type "Double"]       5.0000000000000000e-01  "Spin of the nuclei"
   &PFAC [&Type "Double"]       5.3355139537259129e+02  "Prefactor PFAC=ge*gN*be*bN (in MHz)"
   &PFAC [&Type "Double"]       5.3355139537259129e+02  "Prefactor PFAC=ge*gN*be*bN (in MHz)"
   &PFAC [&Type "Double"]       5.3355139537259129e+02  "Prefactor PFAC=ge*gN*be*bN (in MHz)"
   &PFAC [&Type "Double"]       1.3419030254167060e+02  "Prefactor PFAC=ge*gN*be*bN (in MHz)"
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                     -3.4423890514954046e+01        -1.0489321810388892e-07        -6.9520882538132919e-10
1                                     -1.0492879375025548e-07        -1.1236502934036724e+02        -2.1194252352071477e-11
2                                     -6.9544544423327077e-10        -2.1214060612750167e-11        -7.0245376985078167e+01
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                     -9.2879812266131921e+01        -3.3749459140998674e+01         3.1029655325146066e-10
1                                     -3.3749458855817608e+01        -5.3909265049460792e+01        -5.8373565773410363e-10
2                                      3.1036776722860469e-10        -5.8393902818380200e-10        -7.0245435549395893e+01
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                     -9.2879811974931698e+01         3.3749459166489657e+01         3.0099936780355163e-10
1                                      3.3749458881250497e+01        -5.3909264957875706e+01         5.3723106547035930e-10
2                                      3.0107470382796499e-10         5.3741646814044461e-10        -7.0245435309998726e+01
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                      3.8500811216378028e-01         4.6204438527944372e-09         9.0064992857833725e-11
1                                      4.6158930442073034e-09         3.8500893538196712e-01         7.2577837546795603e-11
2                                      9.0074190101425016e-11         7.2573199645047959e-11         2.3754816373100232e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -3.4423890514954032e+01
1                                     -7.0245376985078167e+01
2                                     -1.1236502934036722e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -3.4424012997023837e+01
1                                     -7.0245435549395893e+01
2                                     -1.1236506431856888e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -3.4424012833484284e+01
1                                     -7.0245435309998726e+01
2                                     -1.1236506409932308e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      3.8500811213787367e-01
1                                      3.8500893540787379e-01
2                                      2.3754816373100232e+02
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      9.9999999999999978e-01         1.9407592867715493e-11        -1.3458002490196463e-09
1                                     -1.3458004710642513e-09         0.0000000000000000e+00        -9.9999999999999989e-01
2                                     -1.9407592868392689e-11         1.0000000000000000e+00         0.0000000000000000e+00
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -4.9999986250881862e-01        -9.6976739775916636e-12         8.6602548316499461e-01
1                                      8.6602548316499495e-01         1.5697951081413182e-11         4.9999986250881867e-01
2                                     -1.8443661325432473e-11         1.0000000000000000e+00         0.0000000000000000e+00
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      4.9999986361085130e-01        -8.7580939041433208e-12         8.6602548252873590e-01
1                                      8.6602548252873579e-01        -1.4792336700464529e-11        -4.9999986361085136e-01
2                                      1.7189586286310010e-11         1.0000000000000000e+00         0.0000000000000000e+00
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      9.9998425038813687e-01         5.6123948254011014e-03         0.0000000000000000e+00
1                                     -5.6123948254011014e-03         9.9998425038813687e-01         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00         1.0000000000000000e+00
   &AIso [&Type "Double"]      -7.2344765613466464e+01
   &AIso [&Type "Double"]      -7.2344837621662862e+01
   &AIso [&Type "Double"]      -7.2344837414268696e+01
   &AIso [&Type "Double"]       7.9439393592849342e+01
$End
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       1.3978900000000000e-01
   &SCF [&Type "Double"]       3.0362970000000002e+00
   &PROPINT [&Type "Double"]       4.7659079999999996e+00
   &RESPONSE [&Type "Double"]       6.3921610000000006e+00
   &PROP [&Type "Double"]       4.6900999999999904e-01
   &SUM [&Type "Double"]       1.4803164999999998e+01
$End
