*************************************************
******************* 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                                     -4.3916276912285657e-01
1                                      3.5979069553807397e-01
2                                      3.5979068985661766e-01
3                                      3.5979069373008865e-01
4                                      3.5979068999806307e-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                                      8.7728232614437296e-02
1                                      2.2806794176015044e-01
2                                      2.2806794161257693e-01
3                                      2.2806794204505765e-01
4                                      2.2806794196775482e-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                                      8.6544046570938837e-01
1                                      8.6544046968662647e-01
2                                      8.6544046703750332e-01
3                                      8.6544046896043314e-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                                      7.4391627691228450e+00
1                                      6.4020930446192570e-01
2                                      6.4020931014338156e-01
3                                      6.4020930626991102e-01
4                                      6.4020931000193715e-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                                     -4.3916276912284502e-01
1                                      3.5979069553807430e-01
2                                      3.5979068985661844e-01
3                                      3.5979069373008898e-01
4                                      3.5979068999806285e-01
   &VA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's total valence"
                                                         0

0                                      3.4617618713939171e+00
1                                      8.7851297429649933e-01
2                                      8.7851297863958711e-01
3                                      8.7851297561306474e-01
4                                      8.7851297736536793e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (5,1)] "Mayer's bonded valence"
                                                         0

0                                      3.4617618713939513e+00
1                                      8.7851297429650110e-01
2                                      8.7851297863958810e-01
3                                      8.7851297561306685e-01
4                                      8.7851297736537259e-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                                     -5.6853220719368217e+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"]      -5.6853220719368217e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7879631220843697e+00
   &eCorr [&Type "Double"]      -3.2041677577439759e-01
   &eXC [&Type "Double"]      -6.1083798978587671e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       6.0852069999999996e+00
   &PREP [&Type "Double"]       8.3063999999999999e-02
   &FOCK [&Type "Double"]       5.5813439999999988e+00
   &DENS [&Type "Double"]       1.2774999999999537e-02
   &ETOT [&Type "Double"]       6.5000000000026148e-04
   &POP [&Type "Double"]       1.4300000000000423e-03
   &TRAFO [&Type "Double"]       2.7510000000001700e-03
   &DIIS [&Type "Double"]       7.3580000000000867e-03
   &SOSCF [&Type "Double"]       3.6950000000004479e-03
   &XC [&Type "Double"]       2.1224400000000010e+00
   &FOCKSTART [&Type "Double"]       6.7900000000011007e-04
   &INT_PREP [&Type "Double"]       1.9999999998354667e-06
   &INT_BF [&Type "Double"]       8.8271700000000697e-01
   &INT_DENS [&Type "Double"]       3.4520300000001392e-01
   &INT_DENSIO [&Type "Double"]       2.6352120726000059e+04
   &INT_FUNC [&Type "Double"]       3.2456800000001840e-01
   &INT_POT [&Type "Double"]       4.6337099999996578e-01
   &INT_POTIO [&Type "Double"]       2.8321000000006702e-02
   &INT_SUM [&Type "Double"]       1.9999999999464890e-06
   &SPLITRIJ [&Type "Double"]       1.1569700000000180e-01
   &COSX [&Type "Double"]       3.7416340000000003e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6853220719368217e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 5
   &gradNorm [&Type "Double"]       2.6157181410053628e-02
   &grad [&Type "ArrayOfDoubles", &Dim (15,1)] 
                                                         0

0                                      1.9535634463303173e-09
1                                     -1.8877569586236453e-09
2                                     -1.9815468502351086e-09
3                                      7.5509288507496219e-03
4                                      7.5509294691219753e-03
5                                      7.5509291568320591e-03
6                                      7.5509272023002172e-03
7                                     -7.5509286192464997e-03
8                                     -7.5509261891122392e-03
9                                     -7.5509273550410094e-03
10                                     7.5509281731529487e-03
11                                    -7.5509262768585494e-03
12                                    -7.5509306515919028e-03
13                                    -7.5509271352899865e-03
14                                     7.5509252907184909e-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."]       1.4755568749643184e-09
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                     -5.5731692340504208e-10
1                                     -9.3198304098023738e-10
2                                     -9.9903631038417845e-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                                     -5.5731692340504208e-10
1                                     -9.3198304098023738e-10
2                                     -9.9903631038417845e-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"]       8.1788200000000000e-01
   &SCF [&Type "Double"]       6.3153050000000004e+00
   &SCFGRAD [&Type "Double"]       3.8432809999999993e+00
   &PROP [&Type "Double"]       5.6658999999999793e-02
   &SUM [&Type "Double"]       1.1033127000000000e+01
$End
