*************************************************
******************* 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
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000000000000    0.000000000000    0.000000000000
              H      1.785791196556    0.000000000000    0.000000000000
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              H     -0.892895598278   -1.546540542117    0.000000000000
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

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1                                      9.2219203431226804e-02
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   &Method [&Type "String"] "SCF"
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   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 1
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                     -8.8501470257336123e-02
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2                                      2.9499733004244466e-02
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   &Method [&Type "String"] "SCF"
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$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                           7                           1                           1
1                                                        0                           7                           2                           1
2                                                        0                           7                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      1.0161648884776553e+00
1                                      1.0161661613904280e+00
2                                      1.0161661612599564e+00
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

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

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1                                      9.0778079656877320e-01
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   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

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   &QA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic charge"
                                                         0

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   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

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   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

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2                                      1.0164433360054210e+00
3                                      1.0164433358869540e+00
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   &Method [&Type "String"] "SCF"
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$End
$SCF_Energy
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
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   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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$End
$SCF_Timings
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   &INT_FUNC [&Type "Double"]       2.3873599999998063e-01
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   &INT_SUM [&Type "Double"]       4.0000000002260450e-06
   &SPLITRIJ [&Type "Double"]       3.2029999999999892e-02
   &COSX [&Type "Double"]       1.1748600000000002e+00
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6421299935752366e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.1597426629143125e-01
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
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0                                     -1.1996235195426701e-06
1                                     -2.7008680573173743e-09
2                                     -5.5891616057214928e-10
3                                     -6.6957767678784585e-02
4                                      7.2705961829174996e-10
5                                     -3.9511833635636797e-10
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8                                      5.9446360372330138e-10
9                                      3.3479484198690929e-02
10                                     5.7986793175781037e-02
11                                     3.5956840804105317e-10
   &Method [&Type "String"] "SCF"
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$End
$THERMOCHEMISTRY_Energies
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$Hessian
   &GeometryIndex 1
   &HESSIAN [&Type "ArrayOfDoubles", &Dim (12,12)] "The Hessian"
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6                                     -2.1140571210492001e-01         2.9591538272291695e-01        -2.5282527174042001e-09        -6.3980795045016359e-03         3.2402499999408675e-02        -1.5683899514011709e-09         2.0363787909389730e-01        -3.0778886201735739e-01
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9                                     -2.1140571222634741e-01        -2.9591538509371373e-01        -7.4375336689136754e-10        -6.3980806995117059e-03        -3.2402501196149895e-02        -2.0406583018053843e-10         1.4165912515524362e-02         2.0529949866053492e-02
10                                    -2.9591529341692802e-01        -5.5311227748383329e-01        -1.7133610424839233e-09         8.6554383368248750e-03         7.3117820018489587e-03        -3.6031470748619048e-10        -2.0529959518801974e-02        -1.3255190753106397e-02
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   &DIIS [&Type "Double"]       2.6779999999999582e-03
   &SOSCF [&Type "Double"]       1.7399999999998528e-03
   &XC [&Type "Double"]       8.4365299999999954e-01
   &FOCKSTART [&Type "Double"]       4.5900000000022312e-04
   &INT_PREP [&Type "Double"]       9.9999999991773336e-07
   &INT_BF [&Type "Double"]       3.3208200000000521e-01
   &INT_DENS [&Type "Double"]       1.2061999999999684e-01
   &INT_DENSIO [&Type "Double"]       6.4531621099999920e+03
   &INT_FUNC [&Type "Double"]       2.1942099999999676e-01
   &INT_POT [&Type "Double"]       1.0901899999999187e-01
   &INT_POTIO [&Type "Double"]       1.6919999999997826e-02
   &INT_SUM [&Type "Double"]       2.9999999999752447e-06
   &SPLITRIJ [&Type "Double"]       4.2249000000000467e-02
   &COSX [&Type "Double"]       1.0822219999999998e+00
$End
$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -5.6431328550012189e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.7880012023617262e-02
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      1.8647831808320683e-06
1                                      3.1542213094630904e-09
2                                     -3.7799636027016769e-10
3                                     -1.0322829494864127e-02
4                                     -1.5329786182871512e-09
5                                     -1.4404275473434378e-10
6                                      5.1604815787412994e-03
7                                     -8.9407183951532299e-03
8                                      3.9147200263106146e-11
9                                      5.1604830906735455e-03
10                                     8.9407167739586069e-03
11                                     4.8288400248574032e-10
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$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     -0.000004138137   -0.000000009042   -0.000000000204
              H      1.891862745585    0.000000014313    0.000000000068
              H     -0.945929293939    1.638410280497    0.000000000068
              H     -0.945929313509   -1.638410285767    0.000000000068
$End
$SCF_Energy
   &GeometryIndex 3
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6431621189449800e+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"]      -5.6431621189449800e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7340731443776995e+00
   &eCorr [&Type "Double"]      -3.2180669779069765e-01
   &eXC [&Type "Double"]      -6.0558798421683973e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 3
   &TOTAL [&Type "Double"]       1.5781630000000000e+00
   &PREP [&Type "Double"]       5.8511999999999995e-02
   &FOCK [&Type "Double"]       1.3570810000000000e+00
   &DENS [&Type "Double"]       1.0319999999999219e-03
   &ETOT [&Type "Double"]       2.9200000000006998e-04
   &TRAFO [&Type "Double"]       7.0400000000003793e-04
   &DIIS [&Type "Double"]       1.1830000000000451e-03
   &SOSCF [&Type "Double"]       1.7930000000002111e-03
   &XC [&Type "Double"]       5.9446899999999969e-01
   &FOCKSTART [&Type "Double"]       3.7199999999986549e-04
   &INT_BF [&Type "Double"]       2.3153299999999452e-01
   &INT_DENS [&Type "Double"]       8.4378000000002423e-02
   &INT_DENSIO [&Type "Double"]       3.6638180469999938e+03
   &INT_FUNC [&Type "Double"]       1.5581599999999532e-01
   &INT_POT [&Type "Double"]       7.6791000000005577e-02
   &INT_POTIO [&Type "Double"]       1.2897000000001241e-02
   &INT_SUM [&Type "Double"]       2.0000000000020002e-06
   &SPLITRIJ [&Type "Double"]       2.1292000000000144e-02
   &COSX [&Type "Double"]       9.2443500000000012e-01
$End
$Single_Point_Data
   &GeometryIndex 3
   &FinalEnergy [&Type "Double"]      -5.6431621189449800e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       2.9347166864054555e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                     -1.0784919013223385e-06
1                                      1.8067629829124882e-09
2                                     -7.8408196232623019e-10
3                                     -1.6947525901753746e-03
4                                      2.0653914407896703e-09
5                                      8.0773533803024863e-10
6                                      8.4791733072120401e-04
7                                     -1.4667079498518198e-03
8                                     -3.3550979650481796e-10
9                                      8.4791371198522647e-04
10                                     1.4667040776987772e-03
11                                     3.1185567881442145e-10
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 4
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000005362520    0.000000004338   -0.000000004949
              H      1.895081367592   -0.000000011996    0.000000001650
              H     -0.947543374193    1.641178388719    0.000000001650
              H     -0.947543355919   -1.641178381061    0.000000001650
$End
$SCF_Energy
   &GeometryIndex 4
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6431629642287476e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 4
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6431629642287476e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7325257257224758e+00
   &eCorr [&Type "Double"]      -3.2171350015708072e-01
   &eXC [&Type "Double"]      -6.0542392258795568e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 4
   &TOTAL [&Type "Double"]       1.4126509999999999e+00
   &PREP [&Type "Double"]       6.2320000000000042e-02
   &FOCK [&Type "Double"]       1.1986279999999998e+00
   &DENS [&Type "Double"]       7.4800000000019295e-04
   &ETOT [&Type "Double"]       2.5800000000009149e-04
   &TRAFO [&Type "Double"]       3.5899999999999821e-04
   &DIIS [&Type "Double"]       4.6100000000004471e-04
   &SOSCF [&Type "Double"]       1.6789999999999861e-03
   &XC [&Type "Double"]       5.0245000000000040e-01
   &FOCKSTART [&Type "Double"]       3.3000000000005247e-04
   &INT_BF [&Type "Double"]       1.9779100000000083e-01
   &INT_DENS [&Type "Double"]       7.1954000000004181e-02
   &INT_DENSIO [&Type "Double"]       2.9041604589999988e+03
   &INT_FUNC [&Type "Double"]       1.3210099999999658e-01
   &INT_POT [&Type "Double"]       6.4231999999996514e-02
   &INT_POTIO [&Type "Double"]       9.8410000000028752e-03
   &SPLITRIJ [&Type "Double"]       1.7789000000000166e-02
   &COSX [&Type "Double"]       8.5766799999999999e-01
$End
$Single_Point_Data
   &GeometryIndex 4
   &FinalEnergy [&Type "Double"]      -5.6431629642287476e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 4
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       9.4636387047178073e-05
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      1.4621684555050800e-06
1                                     -2.0630281825745089e-09
2                                      1.0098949008437437e-09
3                                     -5.4667202634250955e-05
4                                     -1.2872897246464509e-09
5                                      7.9614903887633082e-11
6                                      2.6600944071586419e-05
7                                     -4.7695384452456357e-05
8                                     -7.2927883489953537e-10
9                                      2.6604051285183949e-05
10                                     4.7698734752021910e-05
11                                    -3.6022961623342354e-10
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 5
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000001672607   -0.000000002900    0.000000000219
              H      1.895178251723    0.000000003027   -0.000000000073
              H     -0.947588287774    1.641275718923   -0.000000000073
              H     -0.947588291342   -1.641275719050   -0.000000000073
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 5
   &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                                     -3.6825115800522301e-01
1                                      1.2275383585644550e-01
2                                      1.2274866150089558e-01
3                                      1.2274866064786427e-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 5
   &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                                     -1.5969163896121863e-01
1                                      5.3231840569916589e-02
2                                      5.3229899698140848e-02
3                                      5.3229898693143984e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 5
   &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                                      9.9655908512660929e-01
1                                      9.9655905183482496e-01
2                                      9.9655905210774731e-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                                      7.3682511580052239e+00
1                                      8.7724616414355461e-01
2                                      8.7725133849910431e-01
3                                      8.7725133935213617e-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                                     -3.6825115800522390e-01
1                                      1.2275383585644539e-01
2                                      1.2274866150089569e-01
3                                      1.2274866064786383e-01
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9896771890691500e+00
1                                      9.9947406735041344e-01
2                                      9.9947301765155816e-01
3                                      9.9947301805711242e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9896771890691816e+00
1                                      9.9947406735041644e-01
2                                      9.9947301765155627e-01
3                                      9.9947301805711375e-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                                     -5.6431631002896935e+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"]      -5.6431631002896935e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7324758101045346e+00
   &eCorr [&Type "Double"]      -3.2171049399066615e-01
   &eXC [&Type "Double"]      -6.0541863040952011e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 5
   &TOTAL [&Type "Double"]       9.9514000000000002e-01
   &PREP [&Type "Double"]       5.8733000000000000e-02
   &FOCK [&Type "Double"]       7.8443499999999999e-01
   &DENS [&Type "Double"]       4.4300000000008222e-04
   &ETOT [&Type "Double"]       1.8800000000007699e-04
   &POP [&Type "Double"]       6.7399999999999682e-03
   &TRAFO [&Type "Double"]       3.4899999999993270e-04
   &DIIS [&Type "Double"]       4.9399999999999444e-04
   &SOSCF [&Type "Double"]       1.0830000000000006e-03
   &XC [&Type "Double"]       3.3404399999999990e-01
   &FOCKSTART [&Type "Double"]       2.7899999999997371e-04
   &INT_BF [&Type "Double"]       1.3149300000000513e-01
   &INT_DENS [&Type "Double"]       4.8192999999997155e-02
   &INT_DENSIO [&Type "Double"]       1.3764077069999998e+03
   &INT_FUNC [&Type "Double"]       8.6888999999998939e-02
   &INT_POT [&Type "Double"]       4.4186999999995785e-02
   &INT_POTIO [&Type "Double"]       5.9890000000005494e-03
   &INT_SUM [&Type "Double"]       9.9999999997324451e-07
   &SPLITRIJ [&Type "Double"]       1.1650999999999981e-02
   &COSX [&Type "Double"]       6.2055400000000005e-01
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -5.6431631002896935e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 5
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.4899609254822750e-06
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      4.7593421355083057e-06
1                                     -2.2092382064367588e-09
2                                     -4.1257700264840429e-10
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      2.7306183244535376e-06
1                                      4.7351595977573879e-09
2                                     -3.5760518362008807e-10
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      7.4899604599618433e-06
1                                      2.5259213913206291e-09
2                                     -7.7018218626849236e-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
$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"]      -5.6431631002896935e+01
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       9.0252615190925456e-06
   &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                                     -8.3106250864165429e+02
7                                      1.5204702195869845e+03
8                                      1.5204791838356628e+03
9                                      3.6494209403047198e+03
10                                     3.8741613692041778e+03
11                                     3.8741839789781320e+03
   &zpe [&Type "Double"]       3.2893814701403151e-02
   &innerEnergyU [&Type "Double"]      -5.6395895620085035e+01
   &enthalpyH [&Type "Double"]      -5.6394951411042776e+01
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       4.7393002938405197e-03
   &qVib [&Type "Double"]       1.0256457533865898e-05
   &qTrans [&Type "Double"]       1.6364250539629886e-02
   &entropyS [&Type "Double"]       2.1113807291004271e-02
   &freeEnergyG [&Type "Double"]      -5.6416065218333777e+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                                      8.5470978392076691e-01         5.0760603359512046e-09        -2.1615754325392894e-09        -5.0404858446552792e-01        -1.6253296215074113e-09         6.1555756146597677e-11        -1.7533059895196851e-01         1.8978323397188152e-01
1                                      5.0760603359512046e-09         8.5473176557024400e-01        -9.7687805533054940e-10         1.6849543360744591e-10        -6.5760353639218561e-02        -1.2678716648633191e-10         1.8978395936889048e-01        -3.9448570189268939e-01
2                                     -2.1615754325392894e-09        -9.7687805533054940e-10        -6.5004832367054066e-02         1.5528994702281064e-09        -1.2845980765339791e-10         2.1672650757462664e-02        -1.7841093558639739e-11         3.8859038678672001e-11
3                                     -5.0404858446552792e-01         1.6849543360744591e-10         1.5528994702281064e-09         5.1518099067823742e-01         3.8439345022983629e-11        -1.3028918317714697e-09        -5.5662034865846047e-03        -7.3379219569626453e-03
4                                     -1.6253296215074113e-09        -6.5760353639218561e-02        -1.2845980765339791e-10         3.8439345022983629e-11         5.3642860636754670e-02         1.9028357402351948e-10         2.7474154142356433e-02         6.0587481826128286e-03
5                                      6.1555756146597677e-11        -1.2678716648633191e-10         2.1672650757462664e-02        -1.3028918317714697e-09         1.9028357402351948e-10        -7.2284062787745119e-03         4.2673325580216800e-11        -1.4761962291111933e-09
6                                     -1.7533059895196851e-01         1.8978395936889048e-01        -1.7841093558639739e-11        -5.5662034865846047e-03         2.7474154142356433e-02         4.2673325580216800e-11         1.6902611900077605e-01        -1.9985171278028957e-01
7                                      1.8978323397188152e-01        -3.9448570189268939e-01         3.8859038678672001e-11        -7.3379219569626453e-03         6.0587481826128286e-03        -1.4761962291111933e-09        -1.9985171278028957e-01         3.9980700754241288e-01
8                                     -8.5667478973689818e-10         9.3971396170893707e-10         2.1666090202899481e-02        -1.1454732715612338e-10         1.2753429402205957e-10        -7.2221222479490381e-03         1.1842977997327732e-09         1.5522353686076448e-09
9                                     -1.7533060050327037e-01        -1.8978396459324459e-01         3.3820199986235316e-09        -5.5662027261248193e-03        -2.7474153087077471e-02         1.0531142828123971e-09         1.1870683437777066e-02         1.7406682950109609e-02
10                                    -1.8978323744281389e-01        -3.9448571003833599e-01         3.2141788735873776e-09         7.3379222816391809e-03         6.0587448198510625e-03         1.4800419520674238e-09        -1.7406682915696241e-02        -1.1380053832336333e-02
11                                     2.0119152337588148e-10        -1.9837487891741579e-09         2.1666091406691915e-02         1.0088155931744988e-11        -2.5670019088559923e-10        -7.2221222307391145e-03         1.3816536216644114e-10         1.3938565971133545e-10
                                                         8                           9                          10                          11

0                                     -8.5667478973689818e-10        -1.7533060050327037e-01        -1.8978323744281389e-01         2.0119152337588148e-10
1                                      9.3971396170893707e-10        -1.8978396459324459e-01        -3.9448571003833599e-01        -1.9837487891741579e-09
2                                      2.1666090202899481e-02         3.3820199986235316e-09         3.2141788735873776e-09         2.1666091406691915e-02
3                                     -1.1454732715612338e-10        -5.5662027261248193e-03         7.3379222816391809e-03         1.0088155931744988e-11
4                                      1.2753429402205957e-10        -2.7474153087077471e-02         6.0587448198510625e-03        -2.5670019088559923e-10
5                                     -7.2221222479490381e-03         1.0531142828123971e-09         1.4800419520674238e-09        -7.2221222307391145e-03
6                                      1.1842977997327732e-09         1.1870683437777066e-02        -1.7406682915696241e-02         1.3816536216644114e-10
7                                      1.5522353686076448e-09         1.7406682950109609e-02        -1.1380053832336333e-02         1.3938565971133545e-10
8                                     -7.2243814574103485e-03        -1.5603710767605431e-09        -2.8737674622251005e-09        -7.2195864975400951e-03
9                                     -1.5603710767605431e-09         1.6902611979161813e-01         1.9985171640354171e-01        -1.6121041230747267e-09
10                                    -2.8737674622251005e-09         1.9985171640354171e-01         3.9980701905082122e-01         1.4030497845936047e-10
11                                    -7.2195864975400951e-03        -1.6121041230747267e-09         1.4030497845936047e-10        -7.2243826784127050e-03
   &MODES [&Type "ArrayOfDoubles", &Dim (12,12)] "The modes of vibrations"
                                                         0                           1                           2                           3                           4                           5                           6                           7

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2                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.1258959440288889e-01         7.3479272460646701e-10
3                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.3299878132381425e-09        -9.5566396758020873e-05
4                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -5.0913272696722930e-09        -7.7621567525781832e-01
5                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         5.2150751893023528e-01        -3.4036762245793762e-09
6                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -2.7295282187061776e-09        -3.6277894554871970e-01
7                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -8.1120281191776423e-10        -1.4584222825952092e-01
8                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         5.2150935813671750e-01        -3.3083177355920086e-09
9                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         3.4282065332126989e-09         3.6448204257808303e-01
10                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.2940712439996021e-09        -1.4693582343482675e-01
11                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         5.2150936182319119e-01        -3.4985632662107248e-09
                                                         8                           9                          10                          11

0                                     -7.6930075764050879e-02        -5.0593199643172333e-06        -8.2208055150509843e-02         4.9705888884649486e-05
1                                     -1.1568315295946422e-04        -6.2467359381614505e-09         4.9706713839696380e-05         8.2208983574615618e-02
2                                     -3.4962478767290097e-11        -5.4977986158302466e-11         2.3149067605818463e-10        -2.3358646799345139e-10
3                                     -6.3551507412621167e-02         5.7509169480551814e-01         7.7367793970545817e-01        -4.6775178628286778e-04
4                                      1.1672427780422497e-03        -4.4066438391338840e-10         7.3357825935340593e-06         1.2131353789821941e-02
5                                      5.2107699489448712e-11         2.5464469424837612e-10        -1.1896247757340411e-09         1.0820279849915064e-09
6                                      5.6682632130064337e-01        -2.8751072110890596e-01         1.8454148921337682e-01         3.4016464330438156e-01
7                                      3.6383989608524869e-01         4.9800016110458689e-01        -3.4065470829216299e-01        -5.7704104375311693e-01
8                                      2.1671955661706097e-10         2.5466003676029781e-10        -1.0135040384812745e-09         1.1835734214946790e-09
9                                      5.6573269724993502e-01        -2.8751067022960802e-01         1.8413000411012495e-01        -3.4038759626572501e-01
10                                    -3.6339962505029183e-01        -4.9800007386032119e-01         3.3995665629850541e-01        -5.7745264429230148e-01
11                                     2.1700565191129417e-10         2.5466018136610905e-10        -1.0136268606792694e-09         9.8027724861166110e-10
$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"]       2.5407219999999997e+00
   &SCF [&Type "Double"]       8.9081369999999946e+00
   &SCFGRAD [&Type "Double"]       6.1094950000000008e+00
   &GSTEP [&Type "Double"]       1.1602000000005323e-02
   &PROPINT [&Type "Double"]       3.1797740000000023e+00
   &RESPONSE [&Type "Double"]       7.3092700000000121e-01
   &PROP [&Type "Double"]       9.9245489999999990e+00
   &SUM [&Type "Double"]       3.1405206000000003e+01
$End
