*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
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   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "LeanSCF"
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                                                         0

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

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1                                      9.7710483683435823e-02
2                                      9.7710154002954130e-02
3                                      9.7710153462762683e-02
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$SCF_Loewdin_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

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

0                                     -1.5650382577893396e-01
1                                      5.2168383768547488e-02
2                                      5.2167721078950402e-02
3                                      5.2167720931409756e-02
   &Method [&Type "String"] "SCF"
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   &State [&Type "Integer"] -1
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$SCF_Mayer_Population_Analysis
   &GeometryIndex 1
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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                                      9.9717932829009603e-01
1                                      9.9717439888973647e-01
2                                      9.9717439893090676e-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                                      7.2931307911491556e+00
1                                      9.0228951631656429e-01
2                                      9.0228984599704631e-01
3                                      9.0228984653723698e-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                                     -2.9313079114915563e-01
1                                      9.7710483683435712e-02
2                                      9.7710154002953686e-02
3                                      9.7710153462763016e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9915281261107558e+00
1                                      9.9936612131240909e-01
2                                      9.9936037266371913e-01
3                                      9.9936037263205291e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9915281261107394e+00
1                                      9.9936612131241231e-01
2                                      9.9936037266372091e-01
3                                      9.9936037263205735e-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
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$SCF_Energy
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                                                         0

0                                     -5.6440233488799471e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
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   &SPLITRIJ [&Type "Double"]       3.4435000000000215e-02
   &COSX [&Type "Double"]       1.2795049999999994e+00
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$Single_Point_Data
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   &FinalEnergy [&Type "Double"]      -5.6440233488799471e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
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   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       2.0452326302752896e-02
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
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0                                     -3.3283798848181221e-07
1                                     -3.4806825742640779e-11
2                                     -1.5290182464206548e-02
3                                     -5.9607195155575443e-03
4                                     -4.3990447250077850e-10
5                                      5.0974153967621727e-03
6                                      2.9805265663362113e-03
7                                     -5.1614349913562119e-03
8                                      5.0963834489994170e-03
9                                      2.9805257622214643e-03
10                                     5.1614354660910466e-03
11                                     5.0963836681233859e-03
   &Method [&Type "String"] "SCF"
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$Geometry
   &GeometryIndex 2
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              N      0.000161752478    0.000000000074    0.685897257219
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              H     -0.895884718163   -1.551222455091   -0.008184339573
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$SCF_Energy
   &GeometryIndex 2
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                                                         0

0                                     -5.6440642241705810e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &eExchange [&Type "Double"]      -5.7255142976161757e+00
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$SCF_Timings
   &GeometryIndex 2
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   &DIIS [&Type "Double"]       1.1190000000000366e-03
   &SOSCF [&Type "Double"]       2.5330000000001185e-03
   &XC [&Type "Double"]       7.5485899999999950e-01
   &FOCKSTART [&Type "Double"]       4.1399999999994219e-04
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   &INT_BF [&Type "Double"]       2.9812200000000083e-01
   &INT_DENS [&Type "Double"]       1.0790599999999845e-01
   &INT_DENSIO [&Type "Double"]       5.9455837039999924e+03
   &INT_FUNC [&Type "Double"]       1.9598100000001104e-01
   &INT_POT [&Type "Double"]       9.5528000000006108e-02
   &INT_POTIO [&Type "Double"]       1.5271999999996205e-02
   &INT_SUM [&Type "Double"]       1.9999999998354667e-06
   &SPLITRIJ [&Type "Double"]       4.5617999999999964e-02
   &COSX [&Type "Double"]       1.1291540000000000e+00
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$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -5.6440642241705810e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       8.0876826169288263e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      4.0529042002049982e-05
1                                      1.8453267110714885e-09
2                                     -6.9397053902579553e-03
3                                      6.4258641010336848e-04
4                                     -2.9207026215141155e-10
5                                      2.3249953920326943e-03
6                                     -3.4155768291814492e-04
7                                      5.2432638567970202e-04
8                                      2.3073551626707073e-03
9                                     -3.4155779279247678e-04
10                                    -5.2432793892631668e-04
11                                     2.3073548856615000e-03
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 3
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000225788481   -0.000000002492    0.723778765588
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              H     -0.890008738080    1.540894572504   -0.020818126974
              H     -0.890008738450   -1.540894571057   -0.020818125855
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$SCF_Energy
   &GeometryIndex 3
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440883585826924e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
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   &eXC [&Type "Double"]      -6.0424155624330655e+00
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$SCF_Timings
   &GeometryIndex 3
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$SCF_Nuc_Gradient
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11                                     1.9799911309517637e-04
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   &INT_DENS [&Type "Double"]       7.2410999999999393e-02
   &INT_DENSIO [&Type "Double"]       2.9287032359999971e+03
   &INT_FUNC [&Type "Double"]       1.3138599999999789e-01
   &INT_POT [&Type "Double"]       6.4979999999997318e-02
   &INT_POTIO [&Type "Double"]       1.0101000000004856e-02
   &INT_SUM [&Type "Double"]       9.9999999997324451e-07
   &SPLITRIJ [&Type "Double"]       1.8037000000000025e-02
   &COSX [&Type "Double"]       8.6651199999999995e-01
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -5.6440922118808565e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 5
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       2.0983801979774849e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      1.5452912470439533e-05
1                                      2.4734694122860867e-09
2                                      1.2169202136796953e-04
3                                      9.0065658248122960e-05
4                                     -3.0822520523308287e-10
5                                     -3.5399086062551377e-05
6                                     -5.2758135956912366e-05
7                                      7.1863437229924276e-05
8                                     -4.3146086027304187e-05
9                                     -5.2760439755925037e-05
10                                    -7.1865602490672753e-05
11                                    -4.3146816847194902e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 6
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000026926513    0.000000000273    0.739283545170
              H      1.768551646632   -0.000000004331   -0.025964933646
              H     -0.884289290244    1.531568482271   -0.025957232201
              H     -0.884289282901   -1.531568478213   -0.025957232451
$End
$SCF_Energy
   &GeometryIndex 6
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440918991358693e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 6
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440918991358693e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234996375665572e+00
   &eCorr [&Type "Double"]      -3.2015739895438633e-01
   &eXC [&Type "Double"]      -6.0436570365209432e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 6
   &TOTAL [&Type "Double"]       1.0476650000000003e+00
   &PREP [&Type "Double"]       6.1114000000000002e-02
   &FOCK [&Type "Double"]       8.2524400000000020e-01
   &DENS [&Type "Double"]       4.5600000000001195e-04
   &ETOT [&Type "Double"]       1.9200000000008099e-04
   &TRAFO [&Type "Double"]       3.7200000000003897e-04
   &DIIS [&Type "Double"]       4.7500000000000320e-04
   &SOSCF [&Type "Double"]       1.0859999999999204e-03
   &XC [&Type "Double"]       3.4004199999999996e-01
   &FOCKSTART [&Type "Double"]       3.2900000000002372e-04
   &INT_BF [&Type "Double"]       1.3251900000000050e-01
   &INT_DENS [&Type "Double"]       4.8753000000000046e-02
   &INT_DENSIO [&Type "Double"]       1.4411262970000002e+03
   &INT_FUNC [&Type "Double"]       8.9385000000000159e-02
   &INT_POT [&Type "Double"]       4.4993999999999645e-02
   &INT_POTIO [&Type "Double"]       6.1469999999996805e-03
   &INT_SUM [&Type "Double"]       1.0000000000287557e-06
   &SPLITRIJ [&Type "Double"]       2.5460999999999845e-02
   &COSX [&Type "Double"]       6.5164700000000009e-01
$End
$Single_Point_Data
   &GeometryIndex 6
   &FinalEnergy [&Type "Double"]      -5.6440918991358693e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 6
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       1.0085093230613866e-05
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      7.2390447237672325e-06
1                                     -2.1027005212538569e-09
2                                      1.3665738358148438e-06
3                                      1.9030432363287275e-07
4                                     -4.6945117013373836e-10
5                                      2.3306136316403325e-06
6                                     -3.7155786139358993e-06
7                                     -1.9400664615087937e-06
8                                     -1.8490608512666817e-06
9                                     -3.7137754426014302e-06
10                                     1.9426386334564505e-06
11                                    -1.8480939884268910e-06
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
   &Irrep [&Type "Integer"] 0
$End
$Geometry
   &GeometryIndex 7
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000015881765    0.000000001315    0.739275209871
              H      1.768543598245   -0.000000001423   -0.025965341055
              H     -0.884279740858    1.531582207662   -0.025952860587
              H     -0.884279739153   -1.531582207554   -0.025952861357
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 7
   &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                                     -2.8222977277088201e-01
1                                      9.4078331762626699e-02
2                                      9.4075720568735477e-02
3                                      9.4075720439538379e-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 7
   &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                                     -1.6664769663311141e-01
1                                      5.5549335994070970e-02
2                                      5.5549180114318197e-02
3                                      5.5549180524757991e-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 7
   &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                                      9.9433101831069259e-01
1                                      9.9432707353261018e-01
2                                      9.9432707335341974e-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                                      7.2822297727708829e+00
1                                      9.0592166823737397e-01
2                                      9.0592427943126508e-01
3                                      9.0592427956046151e-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                                     -2.8222977277088290e-01
1                                      9.4078331762626033e-02
2                                      9.4075720568734922e-02
3                                      9.4075720439538491e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.9829851651967649e+00
1                                      9.9715969696763251e-01
2                                      9.9715474354991418e-01
3                                      9.9715474315949437e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.9829851651967223e+00
1                                      9.9715969696763040e-01
2                                      9.9715474354990952e-01
3                                      9.9715474315949371e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

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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 7
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6440922244602113e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 7
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6440922244602113e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7234994564883248e+00
   &eCorr [&Type "Double"]      -3.2015740742080750e-01
   &eXC [&Type "Double"]      -6.0436568639091321e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 7
   &TOTAL [&Type "Double"]       1.0180929999999999e+00
   &PREP [&Type "Double"]       6.3107999999999997e-02
   &FOCK [&Type "Double"]       8.0527199999999999e-01
   &DENS [&Type "Double"]       4.6800000000002395e-04
   &ETOT [&Type "Double"]       1.9900000000000473e-04
   &POP [&Type "Double"]       7.3209999999999109e-03
   &TRAFO [&Type "Double"]       3.7500000000001421e-04
   &DIIS [&Type "Double"]       4.6299999999999120e-04
   &SOSCF [&Type "Double"]       1.0829999999999451e-03
   &XC [&Type "Double"]       3.3788200000000002e-01
   &FOCKSTART [&Type "Double"]       2.9200000000000059e-04
   &INT_BF [&Type "Double"]       1.3395199999999380e-01
   &INT_DENS [&Type "Double"]       4.8566000000000997e-02
   &INT_DENSIO [&Type "Double"]       1.4195133940000001e+03
   &INT_FUNC [&Type "Double"]       8.7415999999999244e-02
   &INT_POT [&Type "Double"]       4.2916000000003646e-02
   &INT_POTIO [&Type "Double"]       6.3209999999977728e-03
   &INT_SUM [&Type "Double"]       2.0000000000020002e-06
   &SPLITRIJ [&Type "Double"]       1.2060000000000057e-02
   &COSX [&Type "Double"]       6.3763500000000006e-01
$End
$Single_Point_Data
   &GeometryIndex 7
   &FinalEnergy [&Type "Double"]      -5.6440922244602113e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 7
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       7.0418126525631386e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      1.9990643475838697e-05
1                                      6.1542818801177401e-10
2                                      2.3278002361533126e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -2.5927813524284637e-05
1                                     -2.1465607069615089e-09
2                                     -9.3696128884661600e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -5.9371700484459403e-06
1                                     -1.5311325189497349e-09
2                                     -7.0418126523128477e-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 7
   &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"]      -5.6440922244602113e+01
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       3.4398057121542690e-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
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6                                      1.0589261121146556e+03
7                                      1.6566995278561535e+03
8                                      1.6567181873221095e+03
9                                      3.4968950666878841e+03
10                                     3.6270869605339608e+03
11                                     3.6271179957293389e+03
   &zpe [&Type "Double"]       3.4453740226753439e-02
   &innerEnergyU [&Type "Double"]      -5.6403601563469259e+01
   &enthalpyH [&Type "Double"]      -5.6402657354426999e+01
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       5.4513331106029305e-03
   &qVib [&Type "Double"]       4.0767411614421093e-05
   &qTrans [&Type "Double"]       1.6364250539629886e-02
   &entropyS [&Type "Double"]       2.1856351061847239e-02
   &freeEnergyG [&Type "Double"]      -5.6424513705488849e+01
   &isLinear [&Type "Boolean"] false
$End
$Hessian
   &GeometryIndex 7
   &HESSIAN [&Type "ArrayOfDoubles", &Dim (12,12)] "The Hessian"
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      6.3789370194989314e-01         1.6597975771581730e-10        -6.7327665706912176e-06        -3.6764508069276297e-01         6.6574471119443444e-11         1.8401357090499326e-01        -1.3512431121989593e-01         1.3424779650758983e-01
1                                      1.6597975771581730e-10         6.3787577398282314e-01        -1.4297647996097673e-09        -3.0969210174410726e-09        -5.7611905549633344e-02         1.8078377603817771e-09         1.3424758942634968e-01        -2.9013193462979736e-01
2                                     -6.7327665706912176e-06        -1.4297647996097673e-09         2.3961447206017084e-01         1.2848438746357133e-01         2.2244995248561291e-10        -7.9873348098240329e-02        -6.4238759481584098e-02         1.1126359893396622e-01
3                                     -3.6764508069276297e-01        -3.0969210174410726e-09         1.2848438746357133e-01         4.0105948057252988e-01         1.2160406288701242e-09        -1.4888393884164153e-01        -1.6707200022753103e-02        -3.2585388718029476e-03
4                                      6.6574471119443444e-11        -5.7611905549633344e-02         2.2244995248561291e-10         1.2160406288701242e-09         5.6996475261196618e-02        -1.5888414207345866e-09         3.2730293267730623e-02         3.0771451069968540e-04
5                                      1.8401357090499326e-01         1.8078377603817771e-09        -7.9873348098240329e-02        -1.4888393884164153e-01        -1.5888414207345866e-09         7.9704811593106495e-02        -1.7564711920561756e-02         1.6361702429133658e-03
6                                     -1.3512431121989593e-01         1.3424758942634968e-01        -6.4238759481584098e-02        -1.6707200022753103e-02         3.2730293267730623e-02        -1.7564711920561756e-02         1.4301533142399131e-01        -1.4898357383637884e-01
7                                      1.3424779650758983e-01        -2.9013193462979736e-01         1.1126359893396622e-01        -3.2585388718029476e-03         3.0771451069968540e-04         1.6361702429133658e-03        -1.4898357383637884e-01         3.1504061840526920e-01
8                                     -9.2003487662910347e-02         1.5935048060536475e-01        -7.9870561428330128e-02         1.0199671498979768e-02        -1.4392928132185637e-02         8.4267886341155701e-05         7.4438363992010259e-02        -1.2892865725727456e-01
9                                     -1.3512431003723419e-01        -1.3424758942657980e-01        -6.4238759829092412e-02        -1.6707199857013799e-02        -3.2730293192253040e-02        -1.7564712427930534e-02         8.8161798186577427e-03         1.7994613637623721e-02
10                                    -1.3424779380897267e-01        -2.9013193380339236e-01        -1.1126359888840670e-01         3.2585393945906566e-03         3.0771577773704237e-04        -1.6361702978337465e-03        -1.7994606294733293e-02        -2.5216398286171504e-02
11                                    -9.2003485861836348e-02        -1.5935047982168238e-01        -7.9870562533600351e-02         1.0199672164231018e-02         1.4392929334501146e-02         8.4268618792678746e-05         7.3652747764545732e-03         1.6028696114399419e-02
                                                         8                           9                          10                          11

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1                                      1.5935048060536475e-01        -1.3424758942657980e-01        -2.9013193380339236e-01        -1.5935047982168238e-01
2                                     -7.9870561428330128e-02        -6.4238759829092412e-02        -1.1126359888840670e-01        -7.9870562533600351e-02
3                                      1.0199671498979768e-02        -1.6707199857013799e-02         3.2585393945906566e-03         1.0199672164231018e-02
4                                     -1.4392928132185637e-02        -3.2730293192253040e-02         3.0771577773704237e-04         1.4392929334501146e-02
5                                      8.4267886341155701e-05        -1.7564712427930534e-02        -1.6361702978337465e-03         8.4268618792678746e-05
6                                      7.4438363992010259e-02         8.8161798186577427e-03        -1.7994606294733293e-02         7.3652747764545732e-03
7                                     -1.2892865725727456e-01         1.7994613637623721e-02        -2.5216398286171504e-02         1.6028696114399419e-02
8                                      7.9701617846103745e-02         7.3652848056013328e-03        -1.6028703249908967e-02         8.4675695885234187e-05
9                                      7.3652848056013328e-03         1.4301533007559025e-01         1.4898356484516223e-01         7.4438363186286188e-02
10                                    -1.6028703249908967e-02         1.4898356484516223e-01         3.1504061631182684e-01         1.2892866340446563e-01
11                                     8.4675695885234187e-05         7.4438363186286188e-02         1.2892866340446563e-01         7.9701618218922438e-02
   &MODES [&Type "ArrayOfDoubles", &Dim (12,12)] "The modes of vibrations"
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2                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.0512176607753276e-01         4.2577719363748026e-09
3                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -2.0595315773463777e-01        -3.1999738884770027e-04
4                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -3.7236655345896595e-08         7.3364514947430193e-01
5                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8692562693464891e-01        -5.4724819077496263e-04
6                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.0297093378538830e-01         3.8292871588613797e-01
7                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.7834757415968763e-01         7.3138710897536735e-02
8                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8691444804411593e-01        -2.1913622175418920e-01
9                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.0297097533490289e-01        -3.8071163131295827e-01
10                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.7834757165187268e-01         7.1489181605035354e-02
11                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.8691446614028500e-01         2.1968341077967501e-01
                                                         8                           9                          10                          11

0                                     -6.3203339331703010e-02         7.4120018981964103e-06         7.8320595130113459e-06         7.5479151241759190e-02
1                                      1.3652407791960654e-04         5.7097442359963689e-09         7.5478036218482897e-02        -7.8315497704724735e-06
2                                     -6.1700257353726823e-07         4.0321595226078540e-02        -2.7296088292478215e-09        -4.5093759654690694e-06
3                                     -1.4813724452987681e-01         5.3684493425040225e-01        -7.4631142881106548e-05        -7.1885072084456003e-01
4                                     -1.5847141240944499e-03        -4.3278466893230288e-09         1.9577598955328242e-02        -2.0375291960955114e-06
5                                     -2.5333843914142623e-01        -1.8674467706983275e-01         3.1407001902769520e-05         3.0257218681868958e-01
6                                      5.1237540363451206e-01        -2.6847394593995633e-01         3.1972149053436361e-01        -1.6503067463566817e-01
7                                      3.8167068383907982e-01         4.6500857384592670e-01        -5.3417076474506331e-01         3.1974032255508256e-01
8                                      1.2714744313740706e-01        -1.8677872534584516e-01         2.6199900562016798e-01        -1.5128194888090207e-01
9                                      5.1402491035882136e-01        -2.6847398425348962e-01        -3.1975569238513207e-01        -1.6496431031671760e-01
10                                    -3.8198308554774330e-01        -4.6500864885973425e-01        -5.3423704582960019e-01        -3.1962945911553436e-01
11                                     1.2619956976894725e-01        -1.8677876458003848e-01        -2.6203037469188140e-01        -1.5122757640093418e-01
$End
$Calculation_Info
   &GeometryIndex 7
   &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 7
   &GTOINT [&Type "Double"]       3.6612489999999993e+00
   &SCF [&Type "Double"]       1.2811386000000001e+01
   &SCFGRAD [&Type "Double"]       9.0875759999999985e+00
   &GSTEP [&Type "Double"]       9.0110000000005186e-03
   &PROPINT [&Type "Double"]       3.3795529999999974e+00
   &RESPONSE [&Type "Double"]       9.1755200000000059e-01
   &PROP [&Type "Double"]       1.0578068000000002e+01
   &SUM [&Type "Double"]       4.0444395000000000e+01
$End
