*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 5
   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000190140706   -0.000000054388    0.424672393192
              H      1.772629982838    0.000000005216   -0.330852817974
              H     -0.886219932253    1.535006610090   -0.330909701102
              H     -0.886219909803   -1.535006559245   -0.330909729578
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$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                                     -2.8490021333378657e-01
1                                      9.4990914787507652e-02
2                                      9.4954654946142747e-02
3                                      9.4954643600121180e-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_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                                     -1.6665069019139089e-01
1                                      5.5603707886682119e-02
2                                      5.5523503961189435e-02
3                                      5.5523478343503463e-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                                      9.9435107033075543e-01
1                                      9.9436811858198437e-01
2                                      9.9436812508930061e-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                                      7.2849002133337839e+00
1                                      9.0500908521249190e-01
2                                      9.0504534505385670e-01
3                                      9.0504535639987871e-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                                     -2.8490021333378390e-01
1                                      9.4990914787508096e-02
2                                      9.4954654946143302e-02
3                                      9.4954643600121291e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9830873140020202e+00
1                                      9.9706833272151185e-01
2                                      9.9708912813640826e-01
3                                      9.9708913558952406e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9830873140020406e+00
1                                      9.9706833272151807e-01
2                                      9.9708912813641604e-01
3                                      9.9708913558953260e-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
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$SCF_Energy
   &GeometryIndex 1
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440915956980746e+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
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440915956980746e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234743404792789e+00
   &eCorr [&Type "Double"]      -3.2016696448415871e-01
   &eXC [&Type "Double"]      -6.0436413049634377e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       2.2586110000000001e+00
   &PREP [&Type "Double"]       5.3303999999999997e-02
   &FOCK [&Type "Double"]       2.0431739999999996e+00
   &DENS [&Type "Double"]       2.4549999999996519e-03
   &ETOT [&Type "Double"]       4.6500000000052055e-04
   &POP [&Type "Double"]       1.2610000000004007e-03
   &TRAFO [&Type "Double"]       1.2839999999999518e-03
   &DIIS [&Type "Double"]       3.6970000000002001e-03
   &SOSCF [&Type "Double"]       2.0440000000000458e-03
   &XC [&Type "Double"]       9.7009800000000013e-01
   &FOCKSTART [&Type "Double"]       4.7800000000000620e-04
   &INT_BF [&Type "Double"]       3.7763800000000008e-01
   &INT_DENS [&Type "Double"]       1.4048599999999048e-01
   &INT_DENSIO [&Type "Double"]       8.6435678629999929e+03
   &INT_FUNC [&Type "Double"]       2.4830899999998546e-01
   &INT_POT [&Type "Double"]       1.2795900000000465e-01
   &INT_POTIO [&Type "Double"]       2.0422000000009322e-02
   &INT_SUM [&Type "Double"]       2.0000000000297558e-06
   &SPLITRIJ [&Type "Double"]       4.5480000000000076e-02
   &COSX [&Type "Double"]       1.1970519999999998e+00
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$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6440915956980746e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.1489005251721638e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                     -1.7495598846912903e-04
1                                     -4.7752647007784783e-08
2                                     -7.6099214863578624e-04
3                                      5.1436257583586942e-04
4                                      3.0217244049246731e-09
5                                      2.0460057834210954e-04
6                                     -1.6971532435013092e-04
7                                      3.0940826817335565e-04
8                                      2.7818334243721876e-04
9                                     -1.6969127860805289e-04
10                                    -3.0936353722019194e-04
11                                     2.7820827134827919e-04
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
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$Geometry
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000024362710   -0.000000015599    0.427010249698
              H      1.770459741935    0.000000020168   -0.331584816827
              H     -0.885217676652    1.533292112840   -0.331712620342
              H     -0.885217702497   -1.533292115736   -0.331712667992
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$SCF_Energy
   &GeometryIndex 2
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440924696915040e+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"]      -5.6440924696915040e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7238180950130566e+00
   &eCorr [&Type "Double"]      -3.2018586466002669e-01
   &eXC [&Type "Double"]      -6.0440039596730832e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 2
   &TOTAL [&Type "Double"]       1.1826019999999999e+00
   &PREP [&Type "Double"]       5.3349000000000001e-02
   &FOCK [&Type "Double"]       9.4273299999999993e-01
   &DENS [&Type "Double"]       8.0999999999997740e-04
   &ETOT [&Type "Double"]       2.1399999999993646e-04
   &TRAFO [&Type "Double"]       3.4699999999987519e-04
   &DIIS [&Type "Double"]       3.9699999999998070e-04
   &SOSCF [&Type "Double"]       3.0845000000000011e-02
   &XC [&Type "Double"]       4.0217199999999992e-01
   &FOCKSTART [&Type "Double"]       3.2299999999981649e-04
   &INT_BF [&Type "Double"]       1.5697899999999804e-01
   &INT_DENS [&Type "Double"]       5.8048999999999407e-02
   &INT_DENSIO [&Type "Double"]       2.0160179419999990e+03
   &INT_FUNC [&Type "Double"]       1.0447899999999569e-01
   &INT_POT [&Type "Double"]       5.3219999999999934e-02
   &INT_POTIO [&Type "Double"]       7.5950000000048201e-03
   &SPLITRIJ [&Type "Double"]       1.7903999999999948e-02
   &COSX [&Type "Double"]       7.0413099999999995e-01
$End
$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -5.6440924696915040e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       9.4243254534308871e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      1.1260623434189754e-05
1                                      3.4692138724654204e-09
2                                     -8.1368138691345626e-04
3                                     -5.1305742437862678e-05
4                                      1.9888597857980397e-09
5                                      2.7519498241244944e-04
6                                      2.0025503687126633e-05
7                                     -3.0207953631511408e-05
8                                      2.6924355469913619e-04
9                                      2.0019599548642963e-05
10                                     3.0202495599290780e-05
11                                     2.6924289366699050e-04
   &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      0.000063102796    0.000000001258    0.431004457534
              H      1.768573917248    0.000000005361   -0.332891272596
              H     -0.884318505019    1.531606742167   -0.333056492203
              H     -0.884318514949   -1.531606747114   -0.333056548197
$End
$SCF_Energy
   &GeometryIndex 3
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440913140996017e+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"]      -5.6440913140996017e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7237020830788001e+00
   &eCorr [&Type "Double"]      -3.2017210599870544e-01
   &eXC [&Type "Double"]      -6.0438741890775054e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 3
   &TOTAL [&Type "Double"]       1.1691490000000000e+00
   &PREP [&Type "Double"]       5.3495999999999995e-02
   &FOCK [&Type "Double"]       9.5553900000000003e-01
   &DENS [&Type "Double"]       5.9500000000001219e-04
   &ETOT [&Type "Double"]       2.6700000000026702e-04
   &TRAFO [&Type "Double"]       3.6900000000006372e-04
   &DIIS [&Type "Double"]       4.1900000000000270e-04
   &SOSCF [&Type "Double"]       1.4179999999999471e-03
   &XC [&Type "Double"]       4.0557999999999994e-01
   &FOCKSTART [&Type "Double"]       3.2299999999987200e-04
   &INT_BF [&Type "Double"]       1.6073199999999413e-01
   &INT_DENS [&Type "Double"]       5.8147000000003224e-02
   &INT_DENSIO [&Type "Double"]       1.9828531410000003e+03
   &INT_FUNC [&Type "Double"]       1.0279300000000316e-01
   &INT_POT [&Type "Double"]       5.3850999999999261e-02
   &INT_POTIO [&Type "Double"]       7.6730000000008181e-03
   &INT_SUM [&Type "Double"]       1.9999999999187335e-06
   &SPLITRIJ [&Type "Double"]       1.3977999999999977e-02
   &COSX [&Type "Double"]       7.1869200000000000e-01
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$Single_Point_Data
   &GeometryIndex 3
   &FinalEnergy [&Type "Double"]      -5.6440913140996017e+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"]       4.1879737731082868e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      7.2023709618660895e-05
1                                      1.2408151081124180e-08
2                                     -2.8166270960655604e-04
3                                     -1.8123822191248862e-04
4                                     -4.5750920290339227e-10
5                                      1.1535808258029967e-04
6                                      5.4610544328190236e-05
7                                     -1.1163625869067828e-04
8                                      8.3154247256439495e-05
9                                      5.4603961321258998e-05
10                                     1.1162430805750079e-04
11                                     8.3150421978275824e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 4
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000018030424   -0.000000002626    0.431911002991
              H      1.768495711487    0.000000000909   -0.333206469356
              H     -0.884256870930    1.531502320243   -0.333352167523
              H     -0.884256870905   -1.531502316853   -0.333352221574
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$SCF_Energy
   &GeometryIndex 4
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440922091979417e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &eExchange [&Type "Double"]      -5.7235330069284558e+00
   &eCorr [&Type "Double"]      -3.2015963375777906e-01
   &eXC [&Type "Double"]      -6.0436926406862348e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
   &GeometryIndex 4
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   &DENS [&Type "Double"]       7.8699999999987114e-04
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   &FOCKSTART [&Type "Double"]       3.5299999999984649e-04
   &INT_BF [&Type "Double"]       1.8967900000000681e-01
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   &INT_DENSIO [&Type "Double"]       2.7294980919999994e+03
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   &INT_POTIO [&Type "Double"]       9.4910000000007766e-03
   &INT_SUM [&Type "Double"]       1.0000000000010001e-06
   &SPLITRIJ [&Type "Double"]       1.6556000000000029e-02
   &COSX [&Type "Double"]       8.0565500000000001e-01
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$Single_Point_Data
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   &FinalEnergy [&Type "Double"]      -5.6440922091979417e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
   &GeometryIndex 4
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       7.3430461808978529e-05
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      2.3677451199848551e-05
1                                      5.8925653469437345e-09
2                                     -3.3534389192235725e-05
3                                     -4.0102041612921635e-05
4                                     -1.4802379360605614e-10
5                                      1.8722499799603276e-05
6                                      8.2134162422559109e-06
7                                     -2.7421568621704973e-05
8                                      7.4072005945835517e-06
9                                      8.2111665386241928e-06
10                                     2.7415824080750939e-05
11                                     7.4047332162541224e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$End
$Geometry
   &GeometryIndex 5
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N     -0.000009109535   -0.000000007208    0.431942020489
              H      1.768549867941   -0.000000000225   -0.333224635134
              H     -0.884270381482    1.531568854095   -0.333358594527
              H     -0.884270376847   -1.531568844989   -0.333358646290
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$SCF_Mulliken_Population_Analysis
   &GeometryIndex 5
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                                                         0

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

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2                                      9.4073638186934705e-02
3                                      9.4073638488879507e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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   &State [&Type "Integer"] -1
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 5
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                                                         0

0                                                        7
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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
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2                                      5.5549512625149844e-02
3                                      5.5549512560996162e-02
   &Method [&Type "String"] "SCF"
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   &GeometryIndex 5
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   &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                                      9.9433073790540139e-01
1                                      9.9432687859852542e-01
2                                      9.9432687804427844e-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                                      7.2822243064611039e+00
1                                      9.0592297021468426e-01
2                                      9.0592636181306485e-01
3                                      9.0592636151112049e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      7.0000000000000000e+00
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2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -2.8222430646110386e-01
1                                      9.4077029785315736e-02
2                                      9.4073638186935149e-02
3                                      9.4073638488879507e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9829844945482402e+00
1                                      9.9715981989676228e-01
2                                      9.9715470924938721e-01
3                                      9.9715470901407166e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9829844945482051e+00
1                                      9.9715981989675595e-01
2                                      9.9715470924938521e-01
3                                      9.9715470901406833e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
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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                                     -5.6440923013872862e+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"]      -5.6440923013872862e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234989070476443e+00
   &eCorr [&Type "Double"]      -3.2015734979181781e-01
   &eXC [&Type "Double"]      -6.0436562568394621e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 5
   &TOTAL [&Type "Double"]       9.8073799999999989e-01
   &PREP [&Type "Double"]       5.4110999999999999e-02
   &FOCK [&Type "Double"]       7.7425300000000008e-01
   &DENS [&Type "Double"]       4.5099999999997920e-04
   &ETOT [&Type "Double"]       1.8600000000004724e-04
   &POP [&Type "Double"]       5.5349999999998456e-03
   &TRAFO [&Type "Double"]       3.5000000000007248e-04
   &DIIS [&Type "Double"]       4.2899999999998495e-04
   &SOSCF [&Type "Double"]       1.0850000000000304e-03
   &XC [&Type "Double"]       3.2373200000000002e-01
   &FOCKSTART [&Type "Double"]       3.0000000000003635e-04
   &INT_PREP [&Type "Double"]       9.9999999991773336e-07
   &INT_BF [&Type "Double"]       1.2729000000000393e-01
   &INT_DENS [&Type "Double"]       4.6649999999996028e-02
   &INT_DENSIO [&Type "Double"]       1.3450530749999994e+03
   &INT_FUNC [&Type "Double"]       8.2583999999998658e-02
   &INT_POT [&Type "Double"]       4.2850999999998779e-02
   &INT_POTIO [&Type "Double"]       6.2749999999995032e-03
   &INT_SUM [&Type "Double"]       2.0000000000297558e-06
   &SPLITRIJ [&Type "Double"]       2.4792000000000008e-02
   &COSX [&Type "Double"]       6.0295200000000015e-01
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -5.6440923013872862e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 5
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.0419528954245736e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.3665399327286026e-05
1                                     -4.5713253625165318e-10
2                                      2.3279507760224158e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      1.4871825129825211e-05
1                                      1.2450137587549648e-08
2                                     -9.3699036656646917e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.8537224457111238e-05
1                                      1.1993005051297995e-08
2                                     -7.0419528896422756e-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"]      -5.6440923013872862e+01
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       3.4393869062269991e-05
   &numOfFreqs [&Type "Integer"] 12
   &freqScalingFactor [&Type "Double"]       1.0000000000000000e+00
   &FREQ [&Type "ArrayOfDoubles", &Units "cm^-1", &Dim (12,1)] 
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6                                      1.0589620323783101e+03
7                                      1.6566982895324663e+03
8                                      1.6567261522999195e+03
9                                      3.4968912257401503e+03
10                                     3.6270676024396853e+03
11                                     3.6271160871573693e+03
   &zpe [&Type "Double"]       3.4453780184227602e-02
   &innerEnergyU [&Type "Double"]      -5.6403602296970590e+01
   &enthalpyH [&Type "Double"]      -5.6402658087928330e+01
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       5.4513351058144352e-03
   &qVib [&Type "Double"]       4.0762216385054237e-05
   &qTrans [&Type "Double"]       1.6364250539629886e-02
   &entropyS [&Type "Double"]       2.1856347861829377e-02
   &freeEnergyG [&Type "Double"]      -5.6424514435790158e+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                                      6.3788964615075261e-01        -3.3204315547097352e-09         1.3757996358387814e-05        -3.6765880336610068e-01        -1.9219410156206851e-09         1.8400222764063612e-01        -1.3511542244973221e-01         1.3423979266714159e-01
1                                     -3.3204315547097352e-09         6.3785871196268906e-01         5.8783580364485388e-09        -1.3890878866810934e-09        -5.7610762402207673e-02        -2.3926210780531592e-10         1.3423687633210368e-01        -2.9012398001606821e-01
2                                      1.3757996358387814e-05         5.8783580364485388e-09         2.3962830608221986e-01         1.2847217485769591e-01         4.3008963195968028e-10        -7.9861010273665656e-02        -6.4242856760991049e-02         1.1127178691927384e-01
3                                     -3.6765880336610068e-01        -1.3890878866810934e-09         1.2847217485769591e-01         4.0107320308170802e-01         2.1580862030138454e-09        -1.4887029954209038e-01        -1.6707199460871507e-02        -3.2585028173971048e-03
4                                     -1.9219410156206851e-09        -5.7610762402207673e-02         4.3008963195968028e-10         2.1580862030138454e-09         5.6995764630224571e-02         4.6189258548576945e-10         3.2731233070339233e-02         3.0749995760571969e-04
5                                      1.8400222764063612e-01        -2.3926210780531592e-10        -7.9861010273665656e-02        -1.4887029954209038e-01         4.6189258548576945e-10         7.9692905371549966e-02        -1.7565849491030211e-02         1.6360222595928550e-03
6                                     -1.3511542244973221e-01         1.3423687633210368e-01        -6.4242856760991049e-02        -1.6707199460871507e-02         3.2731233070339233e-02        -1.7565849491030211e-02         1.4300733591004783e-01        -1.4897470279198138e-01
7                                      1.3423979266714159e-01        -2.9012398001606821e-01         1.1127178691927384e-01        -3.2585028173971048e-03         3.0749995760571969e-04         1.6360222595928550e-03        -1.4897470279198138e-01         3.1503453550212018e-01
8                                     -9.2008099349326994e-02         1.5935925090280484e-01        -7.9883643967983808e-02         1.0198948258957761e-02        -1.4391412126586329e-02         8.4051913219744534e-05         7.4443398518042436e-02        -1.2893781940812940e-01
9                                     -1.3511542033491980e-01        -1.3423687199328044e-01        -6.4242859252950313e-02        -1.6707200254735828e-02        -3.2731233036792297e-02        -1.7565850430421005e-02         8.8152860005559046e-03         1.7993794817981010e-02
10                                    -1.3423978705407280e-01        -2.9012396954441322e-01        -1.1127179119745129e-01         3.2585017787066656e-03         3.0749781437738356e-04        -1.6360222955060059e-03        -1.7993788486205649e-02        -2.5218055443657673e-02
11                                    -9.2008103127780447e-02        -1.5935925857217098e-01        -7.9883651840570391e-02         1.0198948248342186e-02         1.4391411047886785e-02         8.4052988895943689e-05         7.3655251890548416e-03         1.6029819522518758e-02
                                                         8                           9                          10                          11

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1                                      1.5935925090280484e-01        -1.3423687199328044e-01        -2.9012396954441322e-01        -1.5935925857217098e-01
2                                     -7.9883643967983808e-02        -6.4242859252950313e-02        -1.1127179119745129e-01        -7.9883651840570391e-02
3                                      1.0198948258957761e-02        -1.6707200254735828e-02         3.2585017787066656e-03         1.0198948248342186e-02
4                                     -1.4391412126586329e-02        -3.2731233036792297e-02         3.0749781437738356e-04         1.4391411047886785e-02
5                                      8.4051913219744534e-05        -1.7565850430421005e-02        -1.6360222955060059e-03         8.4052988895943689e-05
6                                      7.4443398518042436e-02         8.8152860005559046e-03        -1.7993788486205649e-02         7.3655251890548416e-03
7                                     -1.2893781940812940e-01         1.7993794817981010e-02        -2.5218055443657673e-02         1.6029819522518758e-02
8                                      7.9713602947034501e-02         7.3655351172507676e-03        -1.6029828661345169e-02         8.5989107729559505e-05
9                                      7.3655351172507676e-03         1.4300733458909973e-01         1.4897469198683175e-01         7.4443402128251984e-02
10                                    -1.6029828661345169e-02         1.4897469198683175e-01         3.1503452717369351e-01         1.2893783507803397e-01
11                                     8.5989107729559505e-05         7.4443402128251984e-02         1.2893783507803397e-01         7.9713609743944897e-02
   &MODES [&Type "ArrayOfDoubles", &Dim (12,12)] "The modes of vibrations"
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                                                         8                           9                          10                          11

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1                                      9.1400480309361849e-05         1.2751924684550488e-09         7.5477287176695884e-02        -7.5841531424840732e-06
2                                     -4.3781042142718458e-06         4.0322785782699912e-02         4.5679683312387137e-10        -2.6462548515845986e-06
3                                     -1.4812771450730150e-01         5.3681447096943835e-01        -7.2249348947499035e-05        -7.1889222111353701e-01
4                                     -1.0609414112485007e-03        -1.5648078646835346e-09         1.9578205087609706e-02        -1.9732181760437275e-06
5                                     -2.5335014617749391e-01        -1.8670518845967460e-01         3.0403816129605378e-05         3.0255210255130888e-01
6                                      5.1263736615865063e-01        -2.6847315677006856e-01         3.1971054906365171e-01        -1.6500747236599148e-01
7                                      3.8172656159417695e-01         4.6502260847260962e-01        -5.3416689560511332e-01         3.1971180317918613e-01
8                                      1.2702277230847800e-01        -1.8680674701066893e-01         2.6202495422945354e-01        -1.5128398991743197e-01
9                                      5.1374173175429727e-01        -2.6847316455888759e-01        -3.1974368756278765e-01        -1.6494321288849831e-01
10                                    -3.8193570602389393e-01        -4.6502262462766369e-01        -5.3423111254199995e-01        -3.1960444183296755e-01
11                                     1.2638821127549341e-01        -1.8680677530175746e-01        -2.6205536439315585e-01        -1.5123134071750188e-01
$End
$Calculation_Info
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   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 82
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$Calculation_Timings
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   &SUM [&Type "Double"]       2.9526672999999999e+01
$End
