*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
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   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
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   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000190204908   -0.000000049472   -0.424671811600
              H      1.772630352547   -0.000000000533    0.330852552335
              H     -0.886220075365    1.535006886210    0.330909538723
              H     -0.886220070725   -1.535006837878    0.330909576005
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

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

0                                     -2.8490043718606373e-01
1                                      9.4990995512643672e-02
2                                      9.4954725493264003e-02
3                                      9.4954716180134513e-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"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

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

0                                     -1.6665069788420261e-01
1                                      5.5603723506364555e-02
2                                      5.5523497846544201e-02
3                                      5.5523476531263105e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
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$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                           7                           1                           1
1                                                        0                           7                           2                           1
2                                                        0                           7                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      9.9435106730097489e-01
1                                      9.9436812161488675e-01
2                                      9.9436812719019352e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

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

0                                      7.2849004371860566e+00
1                                      9.0500900448735644e-01
2                                      9.0504527450673544e-01
3                                      9.0504528381986571e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      7.0000000000000000e+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                                     -2.8490043718605662e-01
1                                      9.4990995512643561e-02
2                                      9.4954725493264558e-02
3                                      9.4954716180134291e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9830873161060079e+00
1                                      9.9706832061165862e-01
2                                      9.9708912289471818e-01
3                                      9.9708912963835850e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9830873161060554e+00
1                                      9.9706832061166040e-01
2                                      9.9708912289472484e-01
3                                      9.9708912963836460e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      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                                     -5.6440915955976472e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nBetaEl [&Type "Integer"] 5
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   &finalEn [&Type "Double"]      -5.6440915955976472e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234743309905474e+00
   &eCorr [&Type "Double"]      -3.2016696478842571e-01
   &eXC [&Type "Double"]      -6.0436412957789729e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.2978139999999998e+00
   &PREP [&Type "Double"]       5.2927999999999996e-02
   &FOCK [&Type "Double"]       2.0829269999999998e+00
   &DENS [&Type "Double"]       1.9860000000000433e-03
   &ETOT [&Type "Double"]       4.6300000000007446e-04
   &POP [&Type "Double"]       1.1349999999996641e-03
   &TRAFO [&Type "Double"]       6.9800000000019846e-04
   &DIIS [&Type "Double"]       3.2369999999999344e-03
   &SOSCF [&Type "Double"]       2.1499999999999853e-03
   &XC [&Type "Double"]       1.0004149999999996e+00
   &FOCKSTART [&Type "Double"]       4.9300000000009059e-04
   &INT_PREP [&Type "Double"]       1.0000000001397780e-06
   &INT_BF [&Type "Double"]       3.8637800000000966e-01
   &INT_DENS [&Type "Double"]       1.4230099999998996e-01
   &INT_DENSIO [&Type "Double"]       8.7875357319999930e+03
   &INT_FUNC [&Type "Double"]       2.4922699999999587e-01
   &INT_POT [&Type "Double"]       1.3033399999999817e-01
   &INT_POTIO [&Type "Double"]       2.0691999999999239e-02
   &INT_SUM [&Type "Double"]       1.9999999996966888e-06
   &SPLITRIJ [&Type "Double"]       3.2667000000000314e-02
   &COSX [&Type "Double"]       1.2010149999999997e+00
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$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6440915955976472e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.1490005405871697e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                     -1.7500023317743686e-04
1                                     -4.2488114136477667e-08
2                                      7.6104646394692388e-04
3                                      5.1442898541131932e-04
4                                      2.3659985811867852e-09
5                                     -2.0460598209920411e-04
6                                     -1.6972507271895143e-04
7                                      3.0942729679842018e-04
8                                     -2.7820998548896969e-04
9                                     -1.6970369511222494e-04
10                                    -3.0938717464898402e-04
11                                    -2.7823053985349955e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$Geometry
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000024390495   -0.000000015447   -0.427009854980
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              H     -0.885217730908    1.533292261046    0.331712526585
              H     -0.885217770564   -1.533292260987    0.331712580674
$End
$SCF_Energy
   &GeometryIndex 2
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440924696975692e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 2
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440924696975692e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7238181201846032e+00
   &eCorr [&Type "Double"]      -3.2018586692204104e-01
   &eXC [&Type "Double"]      -6.0440039871066444e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 2
   &TOTAL [&Type "Double"]       1.1862429999999999e+00
   &PREP [&Type "Double"]       5.3317999999999997e-02
   &FOCK [&Type "Double"]       9.7514200000000018e-01
   &DENS [&Type "Double"]       6.1599999999994992e-04
   &ETOT [&Type "Double"]       3.0100000000013449e-04
   &TRAFO [&Type "Double"]       2.2550000000001180e-03
   &DIIS [&Type "Double"]       4.3300000000001670e-04
   &SOSCF [&Type "Double"]       1.5850000000000308e-03
   &XC [&Type "Double"]       4.0525099999999992e-01
   &FOCKSTART [&Type "Double"]       3.3999999999982655e-04
   &INT_BF [&Type "Double"]       1.5896799999999903e-01
   &INT_DENS [&Type "Double"]       5.8745999999998688e-02
   &INT_DENSIO [&Type "Double"]       2.0177651869999997e+03
   &INT_FUNC [&Type "Double"]       1.0267799999999960e-01
   &INT_POT [&Type "Double"]       5.4473000000002547e-02
   &INT_POTIO [&Type "Double"]       7.7670000000000794e-03
   &INT_SUM [&Type "Double"]       1.0000000000010001e-06
   &SPLITRIJ [&Type "Double"]       1.6398999999999914e-02
   &COSX [&Type "Double"]       7.0417600000000014e-01
$End
$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -5.6440924696975692e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       9.4250090068169988e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      1.1264790185319970e-05
1                                      5.9134238696949537e-09
2                                      8.1374028777936314e-04
3                                     -5.1313174012773688e-05
4                                      2.3657025714953592e-09
5                                     -2.7521723603438075e-04
6                                      2.0027816725567971e-05
7                                     -3.0209513620926831e-05
8                                     -2.6926286411675660e-04
9                                      2.0020551309354873e-05
10                                     3.0201234468313354e-05
11                                    -2.6926023150089518e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$End
$Geometry
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000063086542   -0.000000003987   -0.431004279765
              H      1.768573966022   -0.000000005081    0.332891128027
              H     -0.884318518661    1.531606796199    0.333056473725
              H     -0.884318532354   -1.531606788805    0.333056533476
$End
$SCF_Energy
   &GeometryIndex 3
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440913140469711e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 3
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440913140469711e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7237021039082716e+00
   &eCorr [&Type "Double"]      -3.2017210762889120e-01
   &eXC [&Type "Double"]      -6.0438742115371626e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 3
   &TOTAL [&Type "Double"]       1.1717180000000000e+00
   &PREP [&Type "Double"]       5.5403999999999995e-02
   &FOCK [&Type "Double"]       9.5981200000000022e-01
   &DENS [&Type "Double"]       6.0599999999999543e-04
   &ETOT [&Type "Double"]       2.3899999999998922e-04
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   &XC [&Type "Double"]       4.0498000000000001e-01
   &FOCKSTART [&Type "Double"]       3.2200000000005835e-04
   &INT_BF [&Type "Double"]       1.5841599999999798e-01
   &INT_DENS [&Type "Double"]       5.8640000000002468e-02
   &INT_DENSIO [&Type "Double"]       1.9977851199999996e+03
   &INT_FUNC [&Type "Double"]       1.0342099999999796e-01
   &INT_POT [&Type "Double"]       5.4168000000004352e-02
   &INT_POTIO [&Type "Double"]       7.8689999999986271e-03
   &INT_SUM [&Type "Double"]       1.0000000000287557e-06
   &SPLITRIJ [&Type "Double"]       1.3935999999999969e-02
   &COSX [&Type "Double"]       7.2277600000000009e-01
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$Single_Point_Data
   &GeometryIndex 3
   &FinalEnergy [&Type "Double"]      -5.6440913140469711e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       4.1884222461330950e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      7.2036995323349428e-05
1                                      5.6067055269230727e-09
2                                      2.8169795124677321e-04
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4                                     -1.0958831556390657e-09
5                                     -1.1537426086551117e-04
6                                      5.4611211785099423e-05
7                                     -1.1163594209437355e-04
8                                     -8.3163162472615904e-05
9                                      5.4608719460946809e-05
10                                     1.1163143129236386e-04
11                                    -8.3160570203355544e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 4
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000018009908   -0.000000003756   -0.431910997306
              H      1.768495718833   -0.000000002984    0.333206383376
              H     -0.884256854867    1.531502308983    0.333352204764
              H     -0.884256872325   -1.531502303917    0.333352264629
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$SCF_Energy
   &GeometryIndex 4
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440922091977200e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
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   &eExchange [&Type "Double"]      -5.7235330113642364e+00
   &eCorr [&Type "Double"]      -3.2015963405318176e-01
   &eXC [&Type "Double"]      -6.0436926454174182e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
   &GeometryIndex 4
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   &FOCKSTART [&Type "Double"]       3.3899999999983249e-04
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   &INT_SUM [&Type "Double"]       1.0000000000010001e-06
   &SPLITRIJ [&Type "Double"]       1.6299000000000126e-02
   &COSX [&Type "Double"]       8.1687900000000013e-01
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$Single_Point_Data
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$SCF_Nuc_Gradient
   &GeometryIndex 4
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   &gradNorm [&Type "Double"]       7.3438336835395903e-05
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      2.3679347036734962e-05
1                                      7.6103721207166866e-09
2                                      3.3537058850896528e-05
3                                     -4.0106255024568993e-05
4                                     -1.2405719009713135e-09
5                                     -1.8724556723664909e-05
6                                      8.2150314932999402e-06
7                                     -2.7425761611687971e-05
8                                     -7.4075309540455603e-06
9                                      8.2118688564530862e-06
10                                     2.7419391817717909e-05
11                                    -7.4050154370425281e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 5
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000009132209   -0.000000010337   -0.431942009894
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              H     -0.884270382087   -1.531568844886    0.333358686900
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$SCF_Mulliken_Population_Analysis
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                                                         0

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

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   &Method [&Type "String"] "SCF"
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 5
   &NAtoms [&Type "Integer"] 4
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                                                         0

0                                                        7
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
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   &Method [&Type "String"] "SCF"
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   &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                           7                           1                           1
1                                                        0                           7                           2                           1
2                                                        0                           7                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      9.9433073815967599e-01
1                                      9.9432687874115244e-01
2                                      9.9432687803452435e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

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

0                                      7.2822243099933610e+00
1                                      9.0592296873983391e-01
2                                      9.0592636069964294e-01
3                                      9.0592636056717379e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      7.0000000000000000e+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                                     -2.8222430999336101e-01
1                                      9.4077031260166089e-02
2                                      9.4073639300357059e-02
3                                      9.4073639432826206e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9829844949353359e+00
1                                      9.9715982001205528e-01
2                                      9.9715470913538129e-01
3                                      9.9715470878694557e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9829844949353528e+00
1                                      9.9715982001205672e-01
2                                      9.9715470913538673e-01
3                                      9.9715470878694723e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      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 5
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440923013958347e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 5
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440923013958347e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234989078197698e+00
   &eCorr [&Type "Double"]      -3.2015734985336108e-01
   &eXC [&Type "Double"]      -6.0436562576731312e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 5
   &TOTAL [&Type "Double"]       9.8466300000000007e-01
   &PREP [&Type "Double"]       5.6048000000000001e-02
   &FOCK [&Type "Double"]       7.7828799999999987e-01
   &DENS [&Type "Double"]       4.5800000000006946e-04
   &ETOT [&Type "Double"]       2.0500000000006624e-04
   &POP [&Type "Double"]       5.3840000000000554e-03
   &TRAFO [&Type "Double"]       3.5799999999985843e-04
   &DIIS [&Type "Double"]       3.8299999999996670e-04
   &SOSCF [&Type "Double"]       1.0190000000000476e-03
   &XC [&Type "Double"]       3.2388399999999995e-01
   &FOCKSTART [&Type "Double"]       3.0999999999991451e-04
   &INT_BF [&Type "Double"]       1.2722700000000089e-01
   &INT_DENS [&Type "Double"]       4.7112000000000626e-02
   &INT_DENSIO [&Type "Double"]       1.3604259040000002e+03
   &INT_FUNC [&Type "Double"]       8.2738000000003226e-02
   &INT_POT [&Type "Double"]       4.2870999999999215e-02
   &INT_POTIO [&Type "Double"]       5.9749999999975101e-03
   &INT_SUM [&Type "Double"]       3.0000000000862670e-06
   &SPLITRIJ [&Type "Double"]       2.3081000000000046e-02
   &COSX [&Type "Double"]       6.0936599999999996e-01
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -5.6440923013958347e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 5
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.0419528053244029e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.3658801749180877e-05
1                                      1.2482504092858893e-10
2                                     -2.3279506931704819e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      1.4909441889421338e-05
1                                      1.6192191587549587e-08
2                                      9.3699034927000091e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.8568243638602215e-05
1                                      1.6317016628478176e-08
2                                      7.0419527995295272e-01
   &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
$THERMOCHEMISTRY_Energies
   &GeometryIndex 5
   &temperature [&Type "Double"]       2.9814999999999998e+02
   &pressure [&Type "Double"]       1.0000000000000000e+00
   &totalMass [&Type "Double"]       1.7030999999999999e+01
   &spinDegeneracy [&Type "Integer"] 1
   &elEnergy [&Type "Double"]      -5.6440923013958347e+01
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       3.4393874062384693e-05
   &numOfFreqs [&Type "Integer"] 12
   &freqScalingFactor [&Type "Double"]       1.0000000000000000e+00
   &FREQ [&Type "ArrayOfDoubles", &Units "cm^-1", &Dim (12,1)] 
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      1.0589619909734192e+03
7                                      1.6566982740567892e+03
8                                      1.6567261439534409e+03
9                                      3.4968912292937734e+03
10                                     3.6270675872133834e+03
11                                     3.6271161060942468e+03
   &zpe [&Type "Double"]       3.4453780052178515e-02
   &innerEnergyU [&Type "Double"]      -5.6403602297183127e+01
   &enthalpyH [&Type "Double"]      -5.6402658088140868e+01
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       5.4513351031692603e-03
   &qVib [&Type "Double"]       4.0762222570791333e-05
   &qTrans [&Type "Double"]       1.6364250539629886e-02
   &entropyS [&Type "Double"]       2.1856347865369937e-02
   &freeEnergyG [&Type "Double"]      -5.6424514436006234e+01
   &isLinear [&Type "Boolean"] false
$End
$Hessian
   &GeometryIndex 5
   &HESSIAN [&Type "ArrayOfDoubles", &Dim (12,12)] "The Hessian"
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      6.3788965325576874e-01        -5.1782693688551262e-09        -1.3772233917644372e-05        -3.6765882404013966e-01        -2.0338863478145421e-10        -1.8400221484472859e-01        -1.3511541469273508e-01         1.3423978911028450e-01
1                                     -5.1782693688551262e-09         6.3785871395805394e-01        -5.8382541093249252e-09        -2.6064053383327395e-09        -5.7610762726675542e-02         3.3348112377997965e-10         1.3423686977444713e-01        -2.9012398607064971e-01
2                                     -1.3772233917644372e-05        -5.8382541093249252e-09         2.3962829628741261e-01        -1.2847216307442946e-01         1.9203176426974013e-09        -7.9860993985312198e-02         6.4242856527696540e-02        -1.1127179180992075e-01
3                                     -3.6765882404013966e-01        -2.6064053383327395e-09        -1.2847216307442946e-01         4.0107321948978042e-01         9.0876934298080025e-10         1.4887028679078473e-01        -1.6707198409572306e-02        -3.2585032100796094e-03
4                                     -2.0338863478145421e-10        -5.7610762726675542e-02         1.9203176426974013e-09         9.0876934298080025e-10         5.6995764027808843e-02        -8.2301611315990786e-10         3.2731233091212654e-02         3.0749871309140083e-04
5                                     -1.8400221484472859e-01         3.3348112377997965e-10        -7.9860993985312198e-02         1.4887028679078473e-01        -8.2301611315990786e-10         7.9692890425769422e-02         1.7565848961956954e-02        -1.6360225516635352e-03
6                                     -1.3511541469273508e-01         1.3423686977444713e-01         6.4242856527696540e-02        -1.6707198409572306e-02         3.2731233091212654e-02         1.7565848961956954e-02         1.4300732703957822e-01        -1.4897469704186495e-01
7                                      1.3423978911028450e-01        -2.9012398607064971e-01        -1.1127179180992075e-01        -3.2585032100796094e-03         3.0749871309140083e-04        -1.6360225516635352e-03        -1.4897469704186495e-01         3.1503454565564903e-01
8                                      9.2008100669095122e-02        -1.5935925699702613e-01        -7.9883645140939541e-02        -1.0198947071874083e-02         1.4391410497848001e-02         8.4051363332990348e-05        -7.4443399206314459e-02         1.2893782569177531e-01
9                                     -1.3511541452289405e-01        -1.3423686337805568e-01         6.4242861916540966e-02        -1.6707197040068442e-02        -3.2731232226807183e-02         1.7565850005381117e-02         8.8152860627291659e-03         1.7993792790872355e-02
10                                    -1.3423978234034323e-01        -2.9012396516072869e-01         1.1127179789739411e-01         3.2585033379294234e-03         3.0749998577529920e-04         1.6360220933044727e-03        -1.7993787473007138e-02        -2.5218058298090727e-02
11                                     9.2008103273660713e-02         1.5935926033226222e-01        -7.9883657161160845e-02        -1.0198947557875364e-02        -1.4391410647255479e-02         8.4052196209782187e-05        -7.3655257629282617e-03        -1.6029819082898484e-02
                                                         8                           9                          10                          11

0                                      9.2008100669095122e-02        -1.3511541452289405e-01        -1.3423978234034323e-01         9.2008103273660713e-02
1                                     -1.5935925699702613e-01        -1.3423686337805568e-01        -2.9012396516072869e-01         1.5935926033226222e-01
2                                     -7.9883645140939541e-02         6.4242861916540966e-02         1.1127179789739411e-01        -7.9883657161160845e-02
3                                     -1.0198947071874083e-02        -1.6707197040068442e-02         3.2585033379294234e-03        -1.0198947557875364e-02
4                                      1.4391410497848001e-02        -3.2731232226807183e-02         3.0749998577529920e-04        -1.4391410647255479e-02
5                                      8.4051363332990348e-05         1.7565850005381117e-02         1.6360220933044727e-03         8.4052196209782187e-05
6                                     -7.4443399206314459e-02         8.8152860627291659e-03        -1.7993787473007138e-02        -7.3655257629282617e-03
7                                      1.2893782569177531e-01         1.7993792790872355e-02        -2.5218058298090727e-02        -1.6029819082898484e-02
8                                      7.9713603094491395e-02        -7.3655349113173740e-03         1.6029828560110263e-02         8.5990683115152317e-05
9                                     -7.3655349113173740e-03         1.4300732550023335e-01         1.4897468464470573e-01        -7.4443403481730896e-02
10                                     1.6029828560110263e-02         1.4897468464470573e-01         3.1503452347304411e-01        -1.2893783957645855e-01
11                                     8.5990683115152317e-05        -7.4443403481730896e-02        -1.2893783957645855e-01         7.9713614281835904e-02
   &MODES [&Type "ArrayOfDoubles", &Dim (12,12)] "The modes of vibrations"
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         4.8277437761736866e-06        -8.6942109683407114e-05
1                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -6.7883751821138384e-11        -6.3203603925120783e-02
2                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.0512130955594366e-01         2.6707031464428298e-09
3                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         2.0593526267911033e-01        -2.0376792265657898e-04
4                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.8831228159325536e-08         7.3364322670922666e-01
5                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8693912481203033e-01         3.4851766559714604e-04
6                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.0300115667685784e-01         3.8253872586518639e-01
7                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.7835097364581848e-01         7.2837013553757282e-02
8                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8690453303263875e-01         2.1922158540708531e-01
9                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.0300119152514231e-01        -3.8112682487672062e-01
10                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.7835099153374540e-01         7.1786505946507387e-02
11                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8690453952646501e-01        -2.1957014018432816e-01
                                                         8                           9                          10                          11

0                                     -6.3202505319171612e-02        -9.4863492565722293e-06         1.9148828291555509e-05        -7.5478947852187950e-02
1                                      8.6943669868002048e-05        -1.2666635152260770e-08         7.5477285606498121e-02         1.9148312045075198e-05
2                                      4.3829930586420292e-06         4.0322785346810636e-02         5.4031463252528190e-09        -2.6434859540036624e-06
3                                     -1.4812771581756909e-01        -5.3681447456843800e-01        -1.8247181565192198e-04         7.1889222031114741e-01
4                                     -1.0092038474037892e-03         3.7915614878113888e-09         1.9578199651410281e-02         4.9727115027374187e-06
5                                      2.5335016654340692e-01        -1.8670516316390595e-01        -7.6784014677747518e-05         3.0255205773150856e-01
6                                      5.1266434524913829e-01         2.6847309650300483e-01         3.1968528936064944e-01         1.6505644311469891e-01
7                                      3.8173169204227270e-01        -4.6502253735327648e-01        -5.3411797873426448e-01        -3.1979364113679248e-01
8                                     -1.2700734604074215e-01        -1.8680671579149877e-01        -2.6200180949885554e-01        -1.5132413409515574e-01
9                                      5.1371485073275336e-01         2.6847319879364434e-01        -3.1976890647146555e-01         1.6489421610351576e-01
10                                    -3.8193064294074308e-01         4.6502270957516623e-01        -5.3428000215744287e-01         3.1952258667249683e-01
11                                    -1.2640372584370871e-01        -1.8680682575965168e-01         2.6207851843231239e-01        -1.5119119019611713e-01
$End
$Calculation_Info
   &GeometryIndex 5
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 29
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 82
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 5
   &GTOINT [&Type "Double"]       2.4314760000000000e+00
   &SCF [&Type "Double"]       7.6663269999999990e+00
   &SCFGRAD [&Type "Double"]       5.6908630000000020e+00
   &GSTEP [&Type "Double"]       6.5870000000017859e-03
   &PROPINT [&Type "Double"]       3.1075629999999990e+00
   &RESPONSE [&Type "Double"]       8.5551300000000197e-01
   &PROP [&Type "Double"]       9.9433800000000012e+00
   &SUM [&Type "Double"]       2.9701709000000005e+01
$End
