*************************************************
******************* 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                                     -5.4012062403893779e-01
1                                      1.8004122064222416e-01
2                                      1.8003970169905958e-01
3                                      1.8003970169765215e-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                                     -4.4317816236523200e-02
1                                      1.4772948779432804e-02
2                                      1.4772433728579726e-02
3                                      1.4772433728503231e-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                                      9.6773025666705181e-01
1                                      9.6773009313056457e-01
2                                      9.6773009312726843e-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                                      6.5401206240389360e+00
1                                      8.1995877935777595e-01
2                                      8.1996029830094064e-01
3                                      8.1996029830234751e-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                                     -5.4012062403893601e-01
1                                      1.8004122064222405e-01
2                                      1.8003970169905936e-01
3                                      1.8003970169765249e-01
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      3.8755449425691721e+00
1                                      9.6738233461316248e-01
2                                      9.6738182649898019e-01
3                                      9.6738182649571303e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9031904429248852e+00
1                                      9.6515427797386477e-01
2                                      9.6515387954820264e-01
3                                      9.6515387954508447e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      9.7235449964428711e-01
1                                      2.2280566392977571e-03
2                                      2.2279469507774999e-03
3                                      2.2279469506285027e-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                                     -3.9792324748356791e+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"]      -3.9792324748356791e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -4.6222397955927281e+00
   &eCorr [&Type "Double"]      -2.6169242425129757e-01
   &eXC [&Type "Double"]      -4.8839322198440254e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       8.0151800000000006e-01
   &PREP [&Type "Double"]       2.2439000000000001e-02
   &FOCK [&Type "Double"]       7.0641999999999994e-01
   &DENS [&Type "Double"]       1.2764000000000109e-02
   &ETOT [&Type "Double"]       6.5000000000002556e-04
   &POP [&Type "Double"]       1.5270000000000561e-03
   &TRAFO [&Type "Double"]       1.7509999999999748e-03
   &DIIS [&Type "Double"]       5.2789999999999504e-03
   &SOSCF [&Type "Double"]       4.5950000000001268e-03
   &J [&Type "Double"]       2.0168500000000006e-01
   &XC [&Type "Double"]       5.5916899999999981e-01
   &FOCKSTART [&Type "Double"]       9.0999999999998374e-04
   &INT_BF [&Type "Double"]       1.7192199999999919e-01
   &INT_DENS [&Type "Double"]       1.1848199999999870e-01
   &INT_DENSIO [&Type "Double"]       1.3495537829999989e+03
   &INT_FUNC [&Type "Double"]       1.0342000000000043e-01
   &INT_POT [&Type "Double"]       1.2433199999999742e-01
   &INT_POTIO [&Type "Double"]       1.2547000000003146e-02
   &INT_SUM [&Type "Double"]       2.0000000000020002e-06
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -3.9792324748356791e+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"] 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."]       2.2205680824781675e-06
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.2205680824781285e-06
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
   &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                                      2.2205680824781285e-06
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
   &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                                      2.0027791209614954e+00        -1.0895012177207487e-12         0.0000000000000000e+00
1                                      1.0815397157643228e-12         2.0027791224164342e+00         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00         2.0022298648647472e+00
   &g_elec [&Type "Double"]       2.0023192777999999e+00  "The free electron g-value contribution"
   &g_RMC [&Type "Double"]      -1.2662103217123534e-04  "The reduced mass correction"
   &g_DSO [&Type "ArrayOfDoubles", &Dim (1,3)] 
                                                         0                           1                           2

0                                      3.4533478988100969e-05         7.2615824439056881e-05         7.2616178989909602e-05
   &g_PSO [&Type "ArrayOfDoubles", &Dim (1,3)] 
                                                         0                           1                           2

0                                      2.6746179303477420e-06         5.1384836922758895e-04         5.1384946961555839e-04
   &g_Tot [&Type "ArrayOfDoubles", &Dim (3,1)] 
                                                         0

0                                      2.0022298648647472e+00
1                                      2.0027791209614954e+00
2                                      2.0027791224164337e+00
   &g_iso [&Type "Double"]       2.0025960360808917e+00
   &Delta_g [&Type "ArrayOfDoubles", &Dim (1,3)] 
                                                         0                           1                           2

0                                     -8.9412935252664028e-05         4.5984316149549898e-04         4.5984461643389096e-04
   &Delta_g_iso [&Type "Double"]       2.7675828089179788e-04
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] 
                                                         0                           1                           2

0                                      1.1753304613007213e-12        -9.9999999999652811e-01         2.6349671795600216e-06
1                                      0.0000000000000000e+00        -2.6349671796710439e-06        -9.9999999999652833e-01
2                                      1.0000000000000000e+00         1.1753304527817501e-12         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                                     -3.1760112927561742e+01         7.7283023711945031e-08        -5.0734704038756808e-11
1                                      7.7206802018923928e-08        -1.1295384105363411e+02         3.6294446368203691e-12
2                                     -5.0732128127670005e-11         3.6258383142985436e-12        -7.3118101315831908e+01
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                     -9.2654911213581684e+01        -3.5157934803219682e+01         4.5404099889436443e-11
1                                     -3.5157934717457415e+01        -5.2058070664011453e+01         1.4484767230496965e-11
2                                      4.5387731090037227e-11         1.4496482260825009e-11        -7.3117649289898253e+01
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                     -9.2654911345416323e+01         3.5157934726094595e+01         4.3351268001486436e-11
1                                      3.5157934640181409e+01        -5.2058070529355518e+01        -7.6738177415903791e-12
2                                      4.3391336072835541e-11        -7.6017998995734657e-12        -7.3117649288275075e+01
   &ARaw [&Type "ArrayOfDoubles", &Dim (3,3)] "Raw tensor"
                                                         0                           1                           2

0                                      7.0291162858511891e+00        -4.1664578990992062e-10         2.1688884749007872e-10
1                                     -4.7439050331524891e-10         7.0292401322895302e+00         7.8226327369056056e-11
2                                      2.1689492473416316e-10         7.8236222020047339e-11         2.3048848618618487e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -3.1760112927561742e+01
1                                     -7.3118101315831908e+01
2                                     -1.1295384105363411e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -3.1759616154350041e+01
1                                     -7.3117649289898253e+01
2                                     -1.1295336572324310e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                     -3.1759616153174484e+01
1                                     -7.3117649288275075e+01
2                                     -1.1295336572159746e+02
   &AEigenvalues [&Type "ArrayOfDoubles", &Dim (3,1)] "Eigenvalues"
                                                         0

0                                      7.0291162858511864e+00
1                                      7.0292401322895328e+00
2                                      2.3048848618618487e+02
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                     -1.0000000000000000e+00         1.2267207862098229e-12        -9.5183483317384798e-10
1                                     -9.5183472215154552e-10         0.0000000000000000e+00         1.0000000000000000e+00
2                                      1.2267207862965450e-12         1.0000000000000000e+00         0.0000000000000000e+00
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      5.0000021105076042e-01         0.0000000000000000e+00         8.6602528193419104e-01
1                                     -8.6602528193419093e-01         0.0000000000000000e+00         5.0000021105076053e-01
2                                      0.0000000000000000e+00        -1.0000000000000000e+00        -1.1688878527632173e-12
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      5.0000020940863787e-01         0.0000000000000000e+00        -8.6602528288227176e-01
1                                      8.6602528288227154e-01         0.0000000000000000e+00         5.0000020940863821e-01
2                                      0.0000000000000000e+00        -1.0000000000000000e+00         1.0387714414406198e-12
   &orientation [&Type "ArrayOfDoubles", &Dim (3,3)] "Eigenvectors"
                                                         0                           1                           2

0                                      9.9999999999434097e-01        -3.3642173690173749e-06         0.0000000000000000e+00
1                                      3.3642173690173749e-06         9.9999999999434108e-01         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00         1.0000000000000000e+00
   &AIso [&Type "Double"]      -7.2610685099009245e+01
   &AIso [&Type "Double"]      -7.2610210389163797e+01
   &AIso [&Type "Double"]      -7.2610210387682343e+01
   &AIso [&Type "Double"]       8.1515614201441863e+01
$End
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       1.0866900000000002e-01
   &SCF [&Type "Double"]       9.0027900000000005e-01
   &PROPINT [&Type "Double"]       7.9161899999999985e-01
   &RESPONSE [&Type "Double"]       7.4624399999999991e-01
   &PROP [&Type "Double"]       2.8293400000000002e-01
   &SUM [&Type "Double"]       2.8297450000000000e+00
$End
