*************************************************
******************* 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"] 17
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(17,4), &Units "Bohr"] 
              Si     0.000000000000    0.000000000000    0.000000000000
              C      2.051143717219    2.051143717219    2.051143717219
              H      3.820753688533    1.074351707297    2.447552698010
              H      2.447552698010    3.820753688533    1.074351707297
              H      1.074351707297    2.447552698010    3.820753688533
              C      2.051143717219   -2.051143717219   -2.051143717219
              H      1.074351707297   -3.820753688533   -2.447552698010
              H      2.447552698010   -1.074351707297   -3.820753688533
              H      3.820753688533   -2.447552698010   -1.074351707297
              C     -2.051143717219    2.051143717219   -2.051143717219
              H     -1.074351707297    3.820753688533   -2.447552698010
              H     -2.447552698010    1.074351707297   -3.820753688533
              H     -3.820753688533    2.447552698010   -1.074351707297
              C     -2.051143717219   -2.051143717219    2.051143717219
              H     -3.820753688533   -1.074351707297    2.447552698010
              H     -2.447552698010   -3.820753688533    1.074351707297
              H     -1.074351707297   -2.447552698010    3.820753688533
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
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                                                         0

0                                                       14
1                                                        6
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4                                                        1
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        6
10                                                       1
11                                                       1
12                                                       1
13                                                       6
14                                                       1
15                                                       1
16                                                       1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (17,1)] 
                                                         0

0                                      4.8644178536872573e-01
1                                     -3.1490506416199793e-01
2                                      6.4320849772434796e-02
3                                      6.3625379899857615e-02
4                                      6.5348388092317244e-02
5                                     -3.1490506320559142e-01
6                                      6.4320849385221202e-02
7                                      6.5348387905656335e-02
8                                      6.3625379875143828e-02
9                                     -3.1490506378567495e-01
10                                     6.4320849441914740e-02
11                                     6.5348387886815629e-02
12                                     6.3625380013749733e-02
13                                    -3.1490506419331599e-01
14                                     6.4320849686373527e-02
15                                     6.3625380016029132e-02
16                                     6.5348388002372193e-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"] 17
   &ATNO [&Type "ArrayOfIntegers", &Dim (17,1)] 
                                                         0

0                                                       14
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10                                                       1
11                                                       1
12                                                       1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (17,1)] 
                                                         0

0                                      6.3322298382979270e-01
1                                     -2.6548091285523778e-01
2                                      3.5504151163080477e-02
3                                      3.5261783179048156e-02
4                                      3.6409232582890194e-02
5                                     -2.6548091281521913e-01
6                                      3.5504151094643888e-02
7                                      3.6409232551899540e-02
8                                      3.5261783203737962e-02
9                                     -2.6548091284662689e-01
10                                     3.5504151109342019e-02
11                                     3.6409232541960379e-02
12                                     3.5261783223067278e-02
13                                    -2.6548091285938469e-01
14                                     3.5504151146810048e-02
15                                     3.5261783194547425e-02
16                                     3.6409232555686621e-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"] 17 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 16 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (16,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                          14                           1                           6
1                                                        0                          14                           5                           6
2                                                        0                          14                           9                           6
3                                                        0                          14                          13                           6
4                                                        1                           6                           2                           1
5                                                        1                           6                           3                           1
6                                                        1                           6                           4                           1
7                                                        5                           6                           6                           1
8                                                        5                           6                           7                           1
9                                                        5                           6                           8                           1
10                                                       9                           6                          10                           1
11                                                       9                           6                          11                           1
12                                                       9                           6                          12                           1
13                                                      13                           6                          14                           1
14                                                      13                           6                          15                           1
15                                                      13                           6                          16                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (16,1)] "The bond orders"
                                                         0

0                                      1.0113013785959051e+00
1                                      1.0113013788079290e+00
2                                      1.0113013785056466e+00
3                                      1.0113013787139884e+00
4                                      9.5733795240000696e-01
5                                      9.5813964047330213e-01
6                                      9.5847522668728713e-01
7                                      9.5733795222714901e-01
8                                      9.5847522663994655e-01
9                                      9.5813964063926471e-01
10                                     9.5733795229353358e-01
11                                     9.5847522677376373e-01
12                                     9.5813964059955126e-01
13                                     9.5733795251698128e-01
14                                     9.5813964047150713e-01
15                                     9.5847522648231920e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (17,1)] "Atomic number of the elements"
                                                         0

0                                                       14
1                                                        6
2                                                        1
3                                                        1
4                                                        1
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        6
10                                                       1
11                                                       1
12                                                       1
13                                                       6
14                                                       1
15                                                       1
16                                                       1
   &NA [&Type "ArrayOfDoubles", &Dim (17,1)] "Mulliken gross atomic population"
                                                         0

0                                      1.3513558214631290e+01
1                                      6.3149050641619979e+00
2                                      9.3567915022756443e-01
3                                      9.3637462010014094e-01
4                                      9.3465161190768253e-01
5                                      6.3149050632055923e+00
6                                      9.3567915061477913e-01
7                                      9.3465161209434311e-01
8                                      9.3637462012485484e-01
9                                      6.3149050637856705e+00
10                                     9.3567915055808526e-01
11                                     9.3465161211318371e-01
12                                     9.3637461998625082e-01
13                                     6.3149050641932991e+00
14                                     9.3567915031362725e-01
15                                     9.3637461998397031e-01
16                                     9.3465161199762736e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (17,1)] "Total nuclear charge"
                                                         0

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9                                      6.0000000000000000e+00
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12                                     1.0000000000000000e+00
13                                     6.0000000000000000e+00
14                                     1.0000000000000000e+00
15                                     1.0000000000000000e+00
16                                     1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (17,1)] "Mulliken gross atomic charge"
                                                         0

0                                      4.8644178536870974e-01
1                                     -3.1490506416199793e-01
2                                      6.4320849772435573e-02
3                                      6.3625379899859058e-02
4                                      6.5348388092317466e-02
5                                     -3.1490506320559231e-01
6                                      6.4320849385220868e-02
7                                      6.5348387905656891e-02
8                                      6.3625379875145160e-02
9                                     -3.1490506378567051e-01
10                                     6.4320849441914740e-02
11                                     6.5348387886816295e-02
12                                     6.3625380013749178e-02
13                                    -3.1490506419329911e-01
14                                     6.4320849686372750e-02
15                                     6.3625380016029687e-02
16                                     6.5348388002372637e-02
   &VA [&Type "ArrayOfDoubles", &Dim (17,1)] "Mayer's total valence"
                                                         0

0                                      4.2751977734693405e+00
1                                      3.8770117545952911e+00
2                                      9.8586313314316087e-01
3                                      9.8547542197531224e-01
4                                      9.8209044507207699e-01
5                                      3.8770117545980103e+00
6                                      9.8586313319325825e-01
7                                      9.8209044520342947e-01
8                                      9.8547542212075456e-01
9                                      3.8770117545197049e+00
10                                     9.8586313319060659e-01
11                                     9.8209044524138633e-01
12                                     9.8547542198886129e-01
13                                     3.8770117547181924e+00
14                                     9.8586313321019492e-01
15                                     9.8547542188334702e-01
16                                     9.8209044505610632e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (17,1)] "Mayer's bonded valence"
                                                         0

0                                      4.2751977734692890e+00
1                                      3.8770117545952894e+00
2                                      9.8586313314316099e-01
3                                      9.8547542197531091e-01
4                                      9.8209044507208276e-01
5                                      3.8770117545979965e+00
6                                      9.8586313319326435e-01
7                                      9.8209044520342625e-01
8                                      9.8547542212075401e-01
9                                      3.8770117545196960e+00
10                                     9.8586313319060503e-01
11                                     9.8209044524137989e-01
12                                     9.8547542198885985e-01
13                                     3.8770117547182075e+00
14                                     9.8586313321019159e-01
15                                     9.8547542188334680e-01
16                                     9.8209044505611076e-01
   &FA [&Type "ArrayOfDoubles", &Dim (17,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
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9                                      0.0000000000000000e+00
10                                     0.0000000000000000e+00
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13                                     0.0000000000000000e+00
14                                     0.0000000000000000e+00
15                                     0.0000000000000000e+00
16                                     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                                     -4.4864838380121023e+02
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 25
   &nBetaEl [&Type "Integer"] 25
   &nTotalEl [&Type "Integer"] 50
   &finalEn [&Type "Double"]      -4.4864838380121023e+02  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -3.3803484871572252e+01
   &eCorr [&Type "Double"]      -1.6798269772409420e+00
   &eXC [&Type "Double"]      -3.5483311848813194e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.3871143000000000e+01
   &PREP [&Type "Double"]       2.9696999999999998e-02
   &FOCK [&Type "Double"]       2.2444095999999995e+01
   &DENS [&Type "Double"]       6.5109999999997115e-03
   &ETOT [&Type "Double"]       1.0980000000029300e-03
   &POP [&Type "Double"]       6.2139999999999418e-03
   &TRAFO [&Type "Double"]       6.1140000000019512e-03
   &DIIS [&Type "Double"]       2.7504999999998780e-02
   &SOSCF [&Type "Double"]       1.3306000000002705e-02
   &J [&Type "Double"]       1.7959902999999997e+01
   &XC [&Type "Double"]       5.8384869999999998e+00
   &FOCKSTART [&Type "Double"]       1.1439999999945730e-03
   &INT_BF [&Type "Double"]       2.5506670000000478e+00
   &INT_DENS [&Type "Double"]       1.2790040000001772e+00
   &INT_DENSIO [&Type "Double"]       1.9383827882900136e+05
   &INT_FUNC [&Type "Double"]       4.5362700000004974e-01
   &INT_POT [&Type "Double"]       1.3846940000000458e+00
   &INT_POTIO [&Type "Double"]       3.9336999999838751e-02
   &INT_SUM [&Type "Double"]       2.9999999995311555e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -4.4864838380121023e+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"] 17
   &NumOfElectrons [&Type "Integer"] 50
   &NumOfBasisFuncts [&Type "Integer"] 134
   &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."]       3.0699343634253181e-10
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.5001626149153550e-11
1                                      2.1173397518788051e-10
2                                      2.2087773884210682e-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                                      2.5003624550597875e-11
1                                      2.1173575154471991e-10
2                                      2.2087951519894622e-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"] 16
   &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"] 4 "Index of the nuclei"
   &NUC [&Type "Integer"] 6 "Index of the nuclei"
   &NUC [&Type "Integer"] 7 "Index of the nuclei"
   &NUC [&Type "Integer"] 8 "Index of the nuclei"
   &NUC [&Type "Integer"] 10 "Index of the nuclei"
   &NUC [&Type "Integer"] 11 "Index of the nuclei"
   &NUC [&Type "Integer"] 12 "Index of the nuclei"
   &NUC [&Type "Integer"] 14 "Index of the nuclei"
   &NUC [&Type "Integer"] 15 "Index of the nuclei"
   &NUC [&Type "Integer"] 16 "Index of the nuclei"
   &NUC [&Type "Integer"] 1 "Index of the nuclei"
   &NUC [&Type "Integer"] 5 "Index of the nuclei"
   &NUC [&Type "Integer"] 9 "Index of the nuclei"
   &NUC [&Type "Integer"] 13 "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"] 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"] 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"
   &Elems [&Type "Integer"] 6 "Atomic number of the nuclei"
   &Elems [&Type "Integer"] 6 "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                                      3.9317593877338574e+01        -2.1106764049159112e+00         5.6370868454104750e+00
1                                     -3.6036964584616404e+00         2.7889059243901496e+01        -8.6451633725991150e-01
2                                      4.7856081170652667e+00         2.7959981897714470e-01         2.7674655892806143e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.7839900304974108e+01         5.0911658228489474e+00        -3.0371079928932704e-01
1                                      6.2279667610482896e+00         3.9320512982561290e+01        -1.8064545455027257e+00
2                                     -1.3080418274253025e+00        -3.2291443533201272e+00         2.7641091847971794e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.7254564399564416e+01        -7.1438581379527366e-01        -4.2694336645389015e+00
1                                     -4.4225489581638161e-01         2.7819880480136167e+01         6.1149733031325884e+00
2                                     -2.7761685218380601e+00         6.6558251492998775e+00         3.9522275500513743e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.7889059246511032e+01         3.6036964626500327e+00         8.6451633248052062e-01
1                                      2.1106763996831668e+00         3.9317593880650904e+01         5.6370868456070724e+00
2                                     -2.7959982813289214e-01         4.7856081164621136e+00         2.7674655892951563e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.7819880488358816e+01         4.4225490233414166e-01        -6.1149733088075759e+00
1                                      7.1438581434697290e-01         2.7254564400284021e+01        -4.2694336698391302e+00
2                                     -6.6558251491677378e+00        -2.7761685250809052e+00         3.9522275500372253e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      3.9320512991533839e+01        -6.2279667641033161e+00         1.8064545448063556e+00
1                                     -5.0911658177527181e+00         2.7839900305266990e+01        -3.0371080599845107e-01
2                                      3.2291443509122062e+00        -1.3080418433875300e+00         2.7641091850534611e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.7889059247947337e+01         3.6036964567450784e+00        -8.6451632947702739e-01
1                                      2.1106764024510047e+00         3.9317593876701771e+01        -5.6370868416792437e+00
2                                      2.7959982929491978e-01        -4.7856081160008923e+00         2.7674655894959116e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

0                                      2.7819880489897177e+01         4.4225490361354708e-01         6.1149733094235117e+00
1                                      7.1438581214461860e-01         2.7254564404021622e+01         4.2694336652572744e+00
2                                      6.6558251468262952e+00         2.7761685262283855e+00         3.9522275497778359e+01
   &SDSO [&Type "ArrayOfDoubles", &Dim (3,3)] "Diamagnetic contribution"
                                                         0                           1                           2

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