*************************************************
******************* 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"] 
              N      0.000000000000    0.000000000000    0.000000000000
              H      1.134675247880    1.134675247880    1.134675247880
              H      1.134675247880   -1.134675247880   -1.134675247880
              H     -1.134675247880    1.134675247880   -1.134675247880
              H     -1.134675247880   -1.134675247880    1.134675247880
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 5
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] 
                                                         0

0                                                        7
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (5,1)] 
                                                         0

0                                     -4.6047014608821790e-01
1                                      3.6511753949460424e-01
2                                      3.6511753316262996e-01
3                                      3.6511753878494302e-01
4                                      3.6511753464602004e-01
   &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                                                        7
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (5,1)] 
                                                         0

0                                      8.4834830254674642e-02
1                                      2.2879129255767805e-01
2                                      2.2879129195874193e-01
3                                      2.2879129258432140e-01
4                                      2.2879129264454900e-01
   &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                           7                           1                           1
1                                                        0                           7                           2                           1
2                                                        0                           7                           3                           1
3                                                        0                           7                           4                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (4,1)] "The bond orders"
                                                         0

0                                      8.6187348367541028e-01
1                                      8.6187348804902286e-01
2                                      8.6187348424892241e-01
3                                      8.6187348633611582e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (5,1)] "Atomic number of the elements"
                                                         0

0                                                        7
1                                                        1
2                                                        1
3                                                        1
4                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mulliken gross atomic population"
                                                         0

0                                      7.4604701460882072e+00
1                                      6.3488246050539598e-01
2                                      6.3488246683736993e-01
3                                      6.3488246121505720e-01
4                                      6.3488246535397952e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (5,1)] "Total nuclear charge"
                                                         0

0                                      7.0000000000000000e+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                                     -4.6047014608820724e-01
1                                      3.6511753949460402e-01
2                                      3.6511753316263007e-01
3                                      3.6511753878494280e-01
4                                      3.6511753464602048e-01
   &VA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's total valence"
                                                         0

0                                      3.4474939423094217e+00
1                                      8.7305941991201252e-01
2                                      8.7305942428921846e-01
3                                      8.7305941999240555e-01
4                                      8.7305942195086372e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's bonded valence"
                                                         0

0                                      3.4474939423094715e+00
1                                      8.7305941991201386e-01
2                                      8.7305942428922279e-01
3                                      8.7305941999240988e-01
4                                      8.7305942195087094e-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                                     -5.6983758168001302e+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"]      -5.6983758168001302e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7861401544118296e+00
   &eCorr [&Type "Double"]      -3.2023642777385375e-01
   &eXC [&Type "Double"]      -6.1063765821856837e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 1
   &Solvent [&Type "String"] "WATER"
   &Epsilon [&Type "Double"]       7.8355000000000004e+01
   &Refrac [&Type "Double"]       1.3328000000000000e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -1.3538041600000000e-01
   &NPoints [&Type "Integer"] 414
   &SurfaceArea [&Type "Double"]       1.7610891784500001e+02
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       6.2478129999999998e+00
   &PREP [&Type "Double"]       8.8876999999999998e-02
   &FOCK [&Type "Double"]       5.6324569999999987e+00
   &DENS [&Type "Double"]       3.3810000000000784e-02
   &ETOT [&Type "Double"]       9.4499999999952955e-04
   &POP [&Type "Double"]       1.4399999999996638e-03
   &TRAFO [&Type "Double"]       1.6770000000001506e-03
   &DIIS [&Type "Double"]       3.9802000000000226e-02
   &SOSCF [&Type "Double"]       3.0329999999998414e-03
   &XC [&Type "Double"]       2.1403779999999983e+00
   &FOCKSTART [&Type "Double"]       7.0299999999923202e-04
   &SOLV [&Type "Double"]       2.2502500000000003e-01
   &SOLV_INIT [&Type "Double"]       6.9359999999999977e-03
   &INT_PREP [&Type "Double"]       3.0000000004193339e-06
   &INT_BF [&Type "Double"]       8.8089499999997256e-01
   &INT_DENS [&Type "Double"]       3.4257699999998137e-01
   &INT_DENSIO [&Type "Double"]       2.7126978078000036e+04
   &INT_FUNC [&Type "Double"]       3.2940799999999071e-01
   &INT_POT [&Type "Double"]       4.7774900000001519e-01
   &INT_POTIO [&Type "Double"]       3.0948000000019182e-02
   &INT_SUM [&Type "Double"]       4.9999999993666222e-06
   &SPLITRIJ [&Type "Double"]       1.0349999999999938e-01
   &COSX [&Type "Double"]       3.6113260000000000e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6983758168001302e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 5
   &gradNorm [&Type "Double"]       3.2175234487781215e-02
   &grad [&Type "ArrayOfDoubles", &Dim (15,1)] 
                                                         0

0                                      1.2072476412207207e-09
1                                     -2.2867631509451410e-09
2                                      7.2531136155515974e-10
3                                      9.2881907517655959e-03
4                                      9.2881904810090954e-03
5                                      9.2881899832608361e-03
6                                      9.2881899329528006e-03
7                                     -9.2881904023241479e-03
8                                     -9.2881885020880406e-03
9                                     -9.2881910262027356e-03
10                                     9.2881918576606937e-03
11                                    -9.2881902552006401e-03
12                                    -9.2881908657962697e-03
13                                    -9.2881896495701777e-03
14                                     9.2881880487268170e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 1
   &NumOfAtoms [&Type "Integer"] 5
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 55
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 93
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.6405182103882036e-10
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      4.5146590502490036e-10
1                                     -3.4867141595826268e-10
2                                      5.0831286185423763e-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                                      4.5146590502490036e-10
1                                     -3.4867141595826268e-10
2                                      5.0831286185423763e-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
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       8.1551099999999999e-01
   &SCF [&Type "Double"]       6.4863229999999996e+00
   &SCFGRAD [&Type "Double"]       3.9573909999999994e+00
   &PROP [&Type "Double"]       4.9564999999999415e-02
   &SUM [&Type "Double"]       1.1308789999999998e+01
$End
