*************************************************
******************* 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    0.661404146872
              H      1.785791196556    0.000000000000    0.000000000000
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              H     -0.892895598278   -1.546540542117    0.000000000000
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   &GeometryIndex 1
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   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

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

0                                     -7.0464765695446019e-01
1                                      2.3488032554455041e-01
2                                      2.3488366486507628e-01
3                                      2.3488366654480786e-01
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   &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                                     -3.9128658895622337e-01
1                                      1.3042849383490762e-01
2                                      1.3042904749225137e-01
3                                      1.3042904762903051e-01
   &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                                      9.4391661290704121e-01
1                                      9.4391474136064990e-01
2                                      9.4391474049523483e-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                                      7.7046476569544602e+00
1                                      7.6511967445544926e-01
2                                      7.6511633513492383e-01
3                                      7.6511633345519214e-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                                     -7.0464765695446019e-01
1                                      2.3488032554455074e-01
2                                      2.3488366486507617e-01
3                                      2.3488366654480786e-01
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.8317460947629072e+00
1                                      9.4683183708998631e-01
2                                      9.4682975347329501e-01
3                                      9.4682975278175352e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.8317460947629263e+00
1                                      9.4683183708999008e-01
2                                      9.4682975347330256e-01
3                                      9.4682975278176607e-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"
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   &State [&Type "Integer"] -1
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$SCF_Energy
   &GeometryIndex 1
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6513089897143075e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nTotalEl [&Type "Integer"] 10
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   &eExchange [&Type "Double"]      -5.7350871467557187e+00
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   &eXC [&Type "Double"]      -6.0516760518085961e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       4.3964090000000002e+00
   &PREP [&Type "Double"]       6.5504999999999994e-02
   &FOCK [&Type "Double"]       4.0018349999999998e+00
   &DENS [&Type "Double"]       1.9687999999999484e-02
   &ETOT [&Type "Double"]       6.0199999999932530e-04
   &POP [&Type "Double"]       1.2759999999998328e-03
   &TRAFO [&Type "Double"]       1.3120000000004239e-03
   &DIIS [&Type "Double"]       5.5489999999998041e-03
   &SOSCF [&Type "Double"]       2.9780000000005913e-03
   &XC [&Type "Double"]       1.5560889999999989e+00
   &FOCKSTART [&Type "Double"]       6.3800000000079071e-04
   &INT_BF [&Type "Double"]       6.4718200000000659e-01
   &INT_DENS [&Type "Double"]       2.3681199999998265e-01
   &INT_DENSIO [&Type "Double"]       1.6548539894000012e+04
   &INT_FUNC [&Type "Double"]       2.6246700000000128e-01
   &INT_POT [&Type "Double"]       3.2215500000000397e-01
   &INT_POTIO [&Type "Double"]       2.2596000000010774e-02
   &SPLITRIJ [&Type "Double"]       1.0387800000000072e-01
   &COSX [&Type "Double"]       2.6485859999999994e+00
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$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -5.6513089897143075e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
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$SCF_Nuc_Gradient
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   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       7.9035144625381921e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      4.1143997376315407e-08
1                                      9.2071302755362065e-11
2                                     -6.2743221420905049e-03
3                                     -1.8236718504948679e-03
4                                     -5.4948341176666396e-10
5                                      2.0920537256727822e-03
6                                      9.1181460541189807e-04
7                                     -1.5791539219783823e-03
8                                      2.0911337051870288e-03
9                                      9.1181609885765402e-04
10                                     1.5791543793687857e-03
11                                     2.0911347151282011e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
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$Geometry
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000083708965   -0.000000000628    0.672720836646
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              H     -0.893138320651   -1.546704979441   -0.003782564230
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$SCF_Energy
   &GeometryIndex 2
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6513163123090628e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
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$DFT_Energy
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   &nBetaEl [&Type "Integer"] 5
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   &eExchange [&Type "Double"]      -5.7325368697349495e+00
   &eCorr [&Type "Double"]      -3.1644342575707857e-01
   &eXC [&Type "Double"]      -6.0489802954920284e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 2
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   &PREP [&Type "Double"]       6.5762000000000001e-02
   &FOCK [&Type "Double"]       2.6472389999999995e+00
   &DENS [&Type "Double"]       1.2249999999998096e-03
   &ETOT [&Type "Double"]       3.9199999999939283e-04
   &TRAFO [&Type "Double"]       6.8499999999982464e-04
   &DIIS [&Type "Double"]       6.9799999999997642e-04
   &SOSCF [&Type "Double"]       2.9750000000003385e-03
   &XC [&Type "Double"]       8.9036900000000019e-01
   &FOCKSTART [&Type "Double"]       4.6399999999995056e-04
   &INT_BF [&Type "Double"]       3.7054899999998536e-01
   &INT_DENS [&Type "Double"]       1.3803800000001226e-01
   &INT_DENSIO [&Type "Double"]       6.9406912249999996e+03
   &INT_FUNC [&Type "Double"]       1.5275300000001507e-01
   &INT_POT [&Type "Double"]       1.8246799999999480e-01
   &INT_POTIO [&Type "Double"]       1.2268000000010826e-02
   &INT_SUM [&Type "Double"]       3.0000000000862670e-06
   &SPLITRIJ [&Type "Double"]       4.2941000000000160e-02
   &COSX [&Type "Double"]       2.0475360000000000e+00
$End
$Single_Point_Data
   &GeometryIndex 2
   &FinalEnergy [&Type "Double"]      -5.6513163123090628e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 2
   &NAtoms [&Type "Integer"] 4
   &gradNorm [&Type "Double"]       3.8239188742439016e-03
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      2.1610122667817339e-05
1                                     -1.1535094500655139e-09
2                                     -3.3090922576139714e-03
3                                      9.0242377502214310e-05
4                                      9.2076382329556913e-10
5                                      1.1092556422955813e-03
6                                     -5.5926287635857386e-05
7                                      6.0453223989176408e-05
8                                      1.0999184249606692e-03
9                                     -5.5926214745927183e-05
10                                    -6.0452991281878532e-05
11                                     1.0999181943100039e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] 0
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$Geometry
   &GeometryIndex 3
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000148060073    0.000000001819    0.694623290796
              H      1.779317466388    0.000000000170   -0.011037123047
              H     -0.889732762558    1.540645709391   -0.011091010031
              H     -0.889732763902   -1.540645711380   -0.011091010846
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$SCF_Energy
   &GeometryIndex 3
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6513217299410620e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 3
   &nAlphaEl [&Type "Integer"] 5
   &nBetaEl [&Type "Integer"] 5
   &nTotalEl [&Type "Integer"] 10
   &finalEn [&Type "Double"]      -5.6513217299410620e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7309382839975820e+00
   &eCorr [&Type "Double"]      -3.1635640632918688e-01
   &eXC [&Type "Double"]      -6.0472946903267690e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
   &GeometryIndex 3
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   &PREP [&Type "Double"]       7.0017999999999997e-02
   &FOCK [&Type "Double"]       2.8797519999999999e+00
   &DENS [&Type "Double"]       1.5680000000002359e-03
   &ETOT [&Type "Double"]       4.1900000000028026e-04
   &TRAFO [&Type "Double"]       1.3749999999997931e-03
   &DIIS [&Type "Double"]       2.0880000000000343e-03
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   &INT_BF [&Type "Double"]       4.3748399999997972e-01
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   &INT_DENSIO [&Type "Double"]       8.4245127399999965e+03
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   &INT_POTIO [&Type "Double"]       1.4323999999999892e-02
   &INT_SUM [&Type "Double"]       9.9999999991773336e-07
   &SPLITRIJ [&Type "Double"]       4.8723000000000211e-02
   &COSX [&Type "Double"]       2.1170939999999994e+00
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$Single_Point_Data
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$SCF_Nuc_Gradient
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   &gradNorm [&Type "Double"]       9.9529197821784368e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      4.7979735441179726e-05
1                                     -3.2914856672610451e-09
2                                      1.2278288687470051e-04
3                                      5.7048491906636078e-04
4                                     -1.0620400068182217e-10
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6                                     -3.0923340023839008e-04
7                                      4.7499296902958621e-04
8                                     -4.7604855450592010e-05
9                                     -3.0923125643313176e-04
10                                    -4.7498957137334652e-04
11                                    -4.7604431602829567e-05
   &Method [&Type "String"] "SCF"
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$Geometry
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000085761059    0.000000003922    0.697105541394
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              H     -0.888671552311    1.538989691128   -0.011910077690
              H     -0.888671560055   -1.538989698214   -0.011910079463
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$SCF_Energy
   &GeometryIndex 4
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -5.6513218880482476e+01
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
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0                                                        1
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$DFT_Energy
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   &eXC [&Type "Double"]      -6.0476767634145281e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
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$SCF_Timings
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   &SPLITRIJ [&Type "Double"]       4.0883999999999809e-02
   &COSX [&Type "Double"]       1.9631440000000002e+00
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$SCF_Nuc_Gradient
   &GeometryIndex 4
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   &gradNorm [&Type "Double"]       2.4133618824644586e-04
   &grad [&Type "ArrayOfDoubles", &Dim (12,1)] 
                                                         0

0                                      2.9191633260849770e-05
1                                      4.4987305234918769e-09
2                                      1.0836119030166458e-04
3                                      1.1728869512570017e-04
4                                     -1.4926967067824011e-09
5                                     -2.7691569974841457e-05
6                                     -7.3238510811743374e-05
7                                      9.2581860862972487e-05
8                                     -4.0334617297563269e-05
9                                     -7.3241819753391835e-05
10                                    -9.2584866930423004e-05
11                                    -4.0334998974100866e-05
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
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$Geometry
   &GeometryIndex 5
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   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              N      0.000039599188    0.000000000006    0.697061303477
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              H     -0.888499326842   -1.538819684991   -0.011889193447
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$SCF_Mulliken_Population_Analysis
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
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   &Method [&Type "String"] "SCF"
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                                                         0

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   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
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   &Method [&Type "String"] "SCF"
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   &NBondOrdersPrint [&Type "Integer"] 3 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (3,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           7                           1                           1
1                                                        0                           7                           2                           1
2                                                        0                           7                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      9.4391287367854904e-01
1                                      9.4391443808027153e-01
2                                      9.4391443872095615e-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                                      7.7009832418089088e+00
1                                      7.6633734952925969e-01
2                                      7.6633970399843387e-01
3                                      7.6633970466343981e-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                                     -7.0098324180890881e-01
1                                      2.3366265047074031e-01
2                                      2.3366029600156613e-01
3                                      2.3366029533656019e-01
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      2.8317417504797011e+00
1                                      9.4615852045940529e-01
2                                      9.4615688478359838e-01
3                                      9.4615688476403847e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      2.8317417504797771e+00
1                                      9.4615852045941296e-01
2                                      9.4615688478361160e-01
3                                      9.4615688476404802e-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                                     -5.6513213158911896e+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"]      -5.6513213158911896e+01  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -5.7314252103617642e+00
   &eCorr [&Type "Double"]      -3.1638580624937113e-01
   &eXC [&Type "Double"]      -6.0478110166111350e+00
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 5
   &TOTAL [&Type "Double"]       1.9052330000000000e+00
   &PREP [&Type "Double"]       6.4767999999999992e-02
   &FOCK [&Type "Double"]       1.5291909999999997e+00
   &DENS [&Type "Double"]       5.7700000000027174e-04
   &ETOT [&Type "Double"]       2.4800000000002598e-04
   &POP [&Type "Double"]       5.8320000000000594e-03
   &TRAFO [&Type "Double"]       6.8699999999988215e-04
   &DIIS [&Type "Double"]       7.6399999999998691e-04
   &SOSCF [&Type "Double"]       1.6229999999999301e-03
   &XC [&Type "Double"]       5.1192899999999986e-01
   &FOCKSTART [&Type "Double"]       3.8799999999999946e-04
   &INT_BF [&Type "Double"]       2.1287899999999882e-01
   &INT_DENS [&Type "Double"]       7.9542000000001889e-02
   &INT_DENSIO [&Type "Double"]       2.4702766099999949e+03
   &INT_FUNC [&Type "Double"]       8.7155999999997125e-02
   &INT_POT [&Type "Double"]       1.0746800000000001e-01
   &INT_POTIO [&Type "Double"]       6.2940000000035745e-03
   &INT_SUM [&Type "Double"]       1.0000000000287557e-06
   &SPLITRIJ [&Type "Double"]       2.7251999999999985e-02
   &COSX [&Type "Double"]       1.3326590000000000e+00
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -5.6513213158911896e+01  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 5
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       6.6555357186953201e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      3.8618153528727846e-05
1                                      2.5723143322418235e-09
2                                      2.0249130310097133e-01
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -6.4647749104751462e-05
1                                     -1.0292211527485051e-11
2                                     -8.6804487446149858e-01
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                     -2.6029595576023616e-05
1                                      2.5620221207143384e-09
2                                     -6.6555357136052729e-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"]      -5.6513213158911896e+01
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       3.7554406822111731e-05
   &numOfFreqs [&Type "Integer"] 12
   &freqScalingFactor [&Type "Double"]       1.0000000000000000e+00
   &FREQ [&Type "ArrayOfDoubles", &Units "cm^-1", &Dim (12,1)] 
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                      1.0305902274834934e+03
7                                      1.6694339273661724e+03
8                                      1.6694962446250838e+03
9                                      3.5026022752131771e+03
10                                     3.6313619574318236e+03
11                                     3.6314283390979567e+03
   &zpe [&Type "Double"]       3.4479868806894756e-02
   &innerEnergyU [&Type "Double"]      -5.6475863192849197e+01
   &enthalpyH [&Type "Double"]      -5.6474918983806937e+01
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       5.4308402292802156e-03
   &qVib [&Type "Double"]       4.4728717517876612e-05
   &qTrans [&Type "Double"]       1.6364250539629886e-02
   &entropyS [&Type "Double"]       2.1839819486427978e-02
   &freeEnergyG [&Type "Double"]      -5.6496758803293368e+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                                      6.5477742633002323e-01        -5.8828509424957431e-09        -2.6369853645159813e-06        -3.7653721307533450e-01        -6.0951443371412954e-10         1.7415499359753323e-01        -1.3912010893103594e-01         1.3707639902900243e-01
1                                     -5.8828509424957431e-09         6.5471404545821033e-01        -7.3782303183778097e-10         1.8682520467252365e-09        -5.9967970589511178e-02         1.2208579427989010e-09         1.3707643336670269e-01        -2.9737304171677759e-01
2                                     -2.6369853645159813e-06        -7.3782303183778097e-10         2.1132740695287439e-01         1.1913691343215696e-01         1.3686351513608226e-09        -7.0440877432065799e-02        -5.9567144533374076e-02         1.0316821461691562e-01
3                                     -3.7653721307533450e-01         1.8682520467252365e-09         1.1913691343215696e-01         4.1072764871946554e-01         3.1765784772562478e-10        -1.3986442848155028e-01        -1.7095218977608229e-02        -2.8682191234314994e-03
4                                     -6.0951443371412954e-10        -5.9967970589511178e-02         1.3686351513608226e-09         3.1765784772562478e-10         5.8729096222360673e-02        -1.3218414828420483e-09         3.3551186797886476e-02         6.1943689913856580e-04
5                                      1.7415499359753323e-01         1.2208579427989010e-09        -7.0440877432065799e-02        -1.3986442848155028e-01        -1.3218414828420483e-09         6.9803137432648169e-02        -1.7145082299516078e-02         2.0675763510988494e-03
6                                     -1.3912010893103594e-01         1.3707643336670269e-01        -5.9567144533374076e-02        -1.7095218977608229e-02         3.3551186797886476e-02        -1.7145082299516078e-02         1.4673790774818926e-01        -1.5241790620101905e-01
7                                      1.3707639902900243e-01        -2.9737304171677759e-01         1.0316821461691562e-01        -2.8682191234314994e-03         6.1943689913856580e-04         2.0675763510988494e-03        -1.5241790620101905e-01         3.2271402156551499e-01
8                                     -8.7076173349049907e-02         1.5081473635875681e-01        -7.0443263441116760e-02         1.0363556902044668e-02        -1.3814523142241747e-02         3.1887014062408243e-04         6.9932689916250845e-02        -1.2111800242713570e-01
9                                     -1.3912010432365277e-01        -1.3707643237256345e-01        -5.9567147576014931e-02        -1.7095216666522781e-02        -3.3551188966361077e-02        -1.7145081893958247e-02         9.4774201604549170e-03         1.8209927591957026e-02
10                                    -1.3707638951617740e-01        -2.9737303315192160e-01        -1.0316822060451983e-01         2.8682193978527906e-03         6.1943746801194476e-04        -2.0675765719683735e-03        -1.8209915260079000e-02        -2.5960416747875990e-02
11                                    -8.7076167600522239e-02        -1.5081473148499963e-01        -7.0443266079691813e-02         1.0363557224840045e-02         1.3814523417301142e-02         3.1886985879355130e-04         6.7797290931446838e-03         1.5881829712477213e-02
                                                         8                           9                          10                          11

0                                     -8.7076173349049907e-02        -1.3912010432365277e-01        -1.3707638951617740e-01        -8.7076167600522239e-02
1                                      1.5081473635875681e-01        -1.3707643237256345e-01        -2.9737303315192160e-01        -1.5081473148499963e-01
2                                     -7.0443263441116760e-02        -5.9567147576014931e-02        -1.0316822060451983e-01        -7.0443266079691813e-02
3                                      1.0363556902044668e-02        -1.7095216666522781e-02         2.8682193978527906e-03         1.0363557224840045e-02
4                                     -1.3814523142241747e-02        -3.3551188966361077e-02         6.1943746801194476e-04         1.3814523417301142e-02
5                                      3.1887014062408243e-04        -1.7145081893958247e-02        -2.0675765719683735e-03         3.1886985879355130e-04
6                                      6.9932689916250845e-02         9.4774201604549170e-03        -1.8209915260079000e-02         6.7797290931446838e-03
7                                     -1.2111800242713570e-01         1.8209927591957026e-02        -2.5960416747875990e-02         1.5881829712477213e-02
8                                      6.9802684997205600e-02         6.7797343542490207e-03        -1.5881829042735343e-02         3.2170830328707815e-04
9                                      6.7797343542490207e-03         1.4673790082972063e-01         1.5241788956268557e-01         6.9932688199130844e-02
10                                    -1.5881829042735343e-02         1.5241788956268557e-01         3.2271401243178560e-01         1.2111800228722241e-01
11                                     3.2170830328707815e-04         6.9932688199130844e-02         1.2111800228722241e-01         6.9802687917611184e-02
   &MODES [&Type "ArrayOfDoubles", &Dim (12,12)] "The modes of vibrations"
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         4.2603659803379541e-07        -3.2279480925669528e-05
1                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         2.0426940518600034e-09        -6.5261973713488922e-02
2                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.0647991984061038e-01         3.9553578179964032e-09
3                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.8687167081523101e-01        -6.6371178798343229e-05
4                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -3.1836150920475604e-08         7.3873613138375138e-01
5                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.9323753862705333e-01        -1.1932223279537153e-04
6                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         9.3432855963343539e-02         3.7823597307542961e-01
7                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -1.6181301979599974e-01         8.4253660804444658e-02
8                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.9319483387624802e-01        -2.0884004968382414e-01
9                                      0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         9.3432894718327164e-02        -3.7772105160960168e-01
10                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         1.6181302324721458e-01         8.3879717538827336e-02
11                                     0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00        -4.9319484694851401e-01         2.0895931695362649e-01
                                                         8                           9                          10                          11

0                                     -6.5260093301084496e-02        -9.4419100079095590e-06        -2.3868374624493206e-05        -7.6074063879586470e-02
1                                      3.2281304324674054e-05        -2.0179916921142635e-08        -7.6070965679373714e-02         2.3866549737943127e-05
2                                     -2.1203697363943277e-06        -3.6584742725555126e-02         9.6453172201427577e-09         4.3809874813996580e-06
3                                     -1.3416880872148673e-01        -5.4377051489745920e-01         2.2818609860659220e-04         7.2684758357445434e-01
4                                     -3.6540609316076180e-04         3.4058244871454626e-09        -2.2055685350806563e-02         6.9258972519151830e-06
5                                     -2.4119014179758280e-01         1.6943154246270814e-01        -8.8260156562618134e-05        -2.8118501644229260e-01
6                                      5.2031913473534186e-01         2.7195078104347586e-01        -3.2423442393863489e-01         1.6523421053778248e-01
7                                      3.7795443004568924e-01        -4.7101750742285997e-01         5.3946097781162317e-01        -3.2437544982911137e-01
8                                      1.2071313391527477e-01         1.6947190790791150e-01        -2.4345754966538882e-01         1.4063846622388368e-01
9                                      5.2069305381579833e-01         2.7195093706180151e-01         3.2433790879574775e-01         1.6503071854785034e-01
10                                    -3.7803759957720678e-01         4.7101778443379783e-01         5.3966416812548090e-01         3.2403687833445927e-01
11                                     1.2050647218676996e-01         1.6947203708657366e-01         2.4354567579223091e-01         1.4048567274653187e-01
$End
$Calculation_Info
   &GeometryIndex 5
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 10
   &NumOfBasisFuncts [&Type "Integer"] 49
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 82
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 5
   &GTOINT [&Type "Double"]       2.8908720000000017e+00
   &SCF [&Type "Double"]       1.6288014000000000e+01
   &SCFGRAD [&Type "Double"]       1.1567449000000000e+01
   &GSTEP [&Type "Double"]       8.7770000000001180e-03
   &PROPINT [&Type "Double"]       6.7390300000000032e+00
   &RESPONSE [&Type "Double"]       1.7098140000000015e+00
   &PROP [&Type "Double"]       2.6707549000000007e+01
   &SUM [&Type "Double"]       6.5911505000000005e+01
$End
