*************************************************
******************* ORCA 6.1.0-f.0 ******************
*************************************************
$Calculation_Status
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   &version [&Type "String"] "6.1.0-f.0"
   &progName [&Type "String"] "LeanSCF"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 18
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   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(18,4), &Units "Bohr"] 
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              C     -1.072330809241    2.223590736465    5.421812296190
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              H     -3.126859076734   -0.828540261156    7.105292768191
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              N      2.837594859455    6.270558508075    5.279104011544
              H      2.571620788876    5.299406686747    6.901257965700
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              H      0.635939965397    7.661699053851    2.312690489417
              H      1.976572087611    4.528574458313    0.392589722815
              Cu     4.292688666785    4.362637705395    2.098184820727
$End
$SCF_Mulliken_Population_Analysis
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15                                     1.9783110982136898e-01
16                                    -9.8637330443318572e-02
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$SCF_Loewdin_Population_Analysis
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   &Method [&Type "String"] "SCF"
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$End
$SCF_Mayer_Population_Analysis
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   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
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14                                                      11                           6                          16                           1
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18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
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4                                      9.6825130749072397e-01
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16                                     8.9662619329753135e-01
17                                     8.9622950384150979e-01
18                                     2.9291955058888208e-01
19                                     6.4300711483802631e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

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   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

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16                                     1.0986373304433186e+00
17                                     2.8488981114696251e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

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   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8708887139933745e+00
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3                                      3.9155372985371759e+00
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5                                      3.8885025381519984e+00
6                                      9.6408001114237085e-01
7                                      9.6304043953327234e-01
8                                      9.6797856412939876e-01
9                                      9.7459276949849527e-01
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12                                     3.2140848131872506e+00
13                                     9.2797448572817576e-01
14                                     9.2235927396942030e-01
15                                     9.6554853272414642e-01
16                                     1.0127163572936702e+00
17                                     1.5332640965372377e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

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1                                      3.9580168193690657e+00
2                                      3.6970622005373084e+00
3                                      3.9155372985370986e+00
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15                                     9.6554853272416619e-01
16                                     1.0127163572937039e+00
17                                     1.5332640965372804e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 1
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863985697256e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863985697256e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8849550373079154e+01
   &eCorr [&Type "Double"]      -3.8573437874109393e+00
   &eXC [&Type "Double"]      -9.2706894160490094e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
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   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5578377000000006e-02
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   &SurfaceArea [&Type "Double"]       6.1370330756600003e+02
$End
$SCF_Timings
   &GeometryIndex 1
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   &PREP [&Type "Double"]       2.0430470000000000e+01
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   &SOLV [&Type "Double"]       1.5350005000000245e+01
   &SOLV_INIT [&Type "Double"]       2.3484889999999998e+00
   &INT_PREP [&Type "Double"]       6.0000000488003025e-06
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   &SPLITRIJ [&Type "Double"]       2.3888083999999917e+01
   &COSX [&Type "Double"]       1.5673042500000000e+02
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$VdW_Correction
   &GeometryIndex 1
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$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.9671221570274693e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
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9                                      3.0503958626184756e-05
10                                     9.4883042048922754e-06
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12                                    -8.5110393311594776e-07
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14                                     1.9444324117101836e-05
15                                    -3.3176403935062044e-07
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$End
$THERMOCHEMISTRY_Energies
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$Geometry
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$DFT_Energy
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$SCF_Timings
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$Single_Point_Data
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   &zpe [&Type "Double"]       1.4134803090519002e-01
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   &entropyS [&Type "Double"]       4.3560940069346792e-02
   &freeEnergyG [&Type "Double"]      -1.9670147364006430e+03
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$End
$Geometry
   &GeometryIndex 4
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              H      2.541845008019    5.327076978178    6.902737790815
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              H      0.640868755103    7.651922544187    2.287374578017
              H      1.995937157917    4.514089500115    0.437659048624
              Cu     4.333774361284    4.335258542034    2.132903163184
$End
$SCF_Energy
   &GeometryIndex 4
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   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.9670863614641075e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 4
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863614641075e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850567999430950e+01
   &eCorr [&Type "Double"]      -3.8572704558964652e+00
   &eXC [&Type "Double"]      -9.2707838455327419e+01
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$End
$Solvation_Details
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   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5359816999999999e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1355729117500005e+02
$End
$SCF_Timings
   &GeometryIndex 4
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   &PREP [&Type "Double"]       2.1803567999999999e+01
   &FOCK [&Type "Double"]       1.4677739200000002e+02
   &DENS [&Type "Double"]       1.0467735000000033e+01
   &ETOT [&Type "Double"]       9.1509039999999970e+00
   &TRAFO [&Type "Double"]       3.2252859999999828e+00
   &DIIS [&Type "Double"]       5.4520640000000000e+00
   &SOSCF [&Type "Double"]       4.5666514999999990e+01
   &XC [&Type "Double"]       5.1745696000000038e+01
   &FOCKSTART [&Type "Double"]       2.4008639999999701e+00
   &SOLV [&Type "Double"]       6.1591410000000266e+00
   &SOLV_INIT [&Type "Double"]       2.2760480000000003e+00
   &INT_PREP [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       1.1011100000056473e-01
   &INT_DENS [&Type "Double"]       1.1015499999960099e-01
   &INT_DENSIO [&Type "Double"]       5.1895101954000005e+04
   &INT_FUNC [&Type "Double"]       8.7790000001817248e-03
   &INT_POT [&Type "Double"]       8.9948999999890589e-02
   &INT_POTIO [&Type "Double"]       3.1349999998155909e-03
   &INT_SUM [&Type "Double"]       9.0889400000005338e-01
   &SPLITRIJ [&Type "Double"]       1.0463112000000010e+01
   &COSX [&Type "Double"]       7.3120957999999931e+01
$End
$VdW_Correction
   &GeometryIndex 4
   &vdW [&Type "Double"]      -3.5745888778056192e-02
$End
$Single_Point_Data
   &GeometryIndex 4
   &FinalEnergy [&Type "Double"]      -1.9671221073528857e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Nuc_Gradient
   &GeometryIndex 4
   &NAtoms [&Type "Integer"] 18
   &gradNorm [&Type "Double"]       9.3753632842608187e-05
   &grad [&Type "ArrayOfDoubles", &Dim (54,1)] 
                                                         0

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6                                     -2.9261929250224555e-05
7                                      1.6883021858070557e-05
8                                     -1.7926488187114199e-05
9                                     -6.0357196314827599e-06
10                                    -1.0488791646645873e-05
11                                     7.7889692718270806e-06
12                                    -2.0524060703244632e-05
13                                    -1.1966143560728545e-05
14                                    -1.5751129498214498e-06
15                                     2.3629832262677395e-05
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52                                    -1.9637491751531424e-06
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$THERMOCHEMISTRY_Energies
   &GeometryIndex 4
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   &pressure [&Type "Double"]       1.0000000000000000e+00
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   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       5.7970336025651983e-03
   &numOfFreqs [&Type "Integer"] 54
   &freqScalingFactor [&Type "Double"]       1.0000000000000000e+00
   &FREQ [&Type "ArrayOfDoubles", &Units "cm^-1", &Dim (54,1)] 
                                                         0

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1                                      0.0000000000000000e+00
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10                                     2.2981532656360145e+02
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12                                     3.6544426978167041e+02
13                                     4.1304280417329625e+02
14                                     4.2882063817591995e+02
15                                     4.8937884758726568e+02
16                                     5.3911679740752743e+02
17                                     5.8084984002627516e+02
18                                     6.3334791580289686e+02
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22                                     7.9303983758772199e+02
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29                                     1.0485090294844254e+03
30                                     1.0947741508923370e+03
31                                     1.1041165671004765e+03
32                                     1.1395888296000667e+03
33                                     1.1809337406800923e+03
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   &zpe [&Type "Double"]       1.4136315826387966e-01
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   &qVib [&Type "Double"]       9.6491282191255596e-03
   &qTrans [&Type "Double"]       1.9628625261027717e-02
   &entropyS [&Type "Double"]       4.3552081652673290e-02
   &freeEnergyG [&Type "Double"]      -1.9670147228982353e+03
   &isLinear [&Type "Boolean"] false
$End
$Geometry
   &GeometryIndex 5
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              C     -5.622942193311    3.526355494260    3.119275875581
              C     -3.472264935941    4.957792104513    2.663255619974
              C     -1.184084887339    4.321037939960    3.813459246114
              C     -1.068250194042    2.216481813159    5.403790707525
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              H     -3.117166374474   -0.840244548606    7.085772514664
              C      1.033821735845    5.940350373499    3.330443772624
              N      2.829717638989    6.279032598813    5.273060235460
              H      2.541511710191    5.326531278612    6.902500989158
              H      3.473266420110    8.059398963427    5.524449064639
              H      0.640930979552    7.651743881169    2.287181088782
              H      1.996441492627    4.513570163893    0.437660991674
              Cu     4.334140489044    4.336045443687    2.133076111551
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 5
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
8                                                        1
9                                                        1
10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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1                                     -2.0420041725633364e-01
2                                      8.2545479084001450e-02
3                                     -2.0606935951111982e-01
4                                     -1.4043210862634048e-01
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6                                      1.4940696833960287e-01
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8                                      1.4843579656943162e-01
9                                      1.5068855560811634e-01
10                                     1.4851957280016914e-01
11                                     1.9687740382750363e-01
12                                    -4.4346058325544124e-01
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14                                     2.9474473086839792e-01
15                                     1.9931846597296299e-01
16                                    -9.2785800159047582e-02
17                                     5.1160711073642773e-01
   &Method [&Type "String"] "SCF"
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   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 5
   &NAtoms [&Type "Integer"] 18
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                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
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13                                                       1
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17                                                      29
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (18,1)] 
                                                         0

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   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
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$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 5
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   &NBondOrdersPrint [&Type "Integer"] 20 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (20,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

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1                                                        0                           6                           5                           6
2                                                        0                           6                           6                           1
3                                                        1                           6                           2                           6
4                                                        1                           6                           8                           1
5                                                        2                           6                           3                           6
6                                                        2                           6                          11                           6
7                                                        3                           6                           4                           6
8                                                        3                           6                           9                           1
9                                                        4                           6                           5                           6
10                                                       4                           6                          10                           1
11                                                       5                           6                           7                           1
12                                                      11                           6                          12                           7
13                                                      11                           6                          15                           1
14                                                      11                           6                          16                           1
15                                                      11                           6                          17                          29
16                                                      12                           7                          13                           1
17                                                      12                           7                          14                           1
18                                                      12                           7                          17                          29
19                                                      16                           1                          17                          29
   &BondOrders [&Type "ArrayOfDoubles", &Dim (20,1)] "The bond orders"
                                                         0

0                                      1.4231229382450818e+00
1                                      1.3842854534976625e+00
2                                      9.7152151001945675e-01
3                                      1.3511676124529615e+00
4                                      9.6818931848157375e-01
5                                      1.2963593481268794e+00
6                                      1.0281037496172933e+00
7                                      1.4475886692546374e+00
8                                      9.6595548207362592e-01
9                                      1.3800082692770759e+00
10                                     9.6922455011999553e-01
11                                     9.6582138723669519e-01
12                                     9.9142450132085747e-01
13                                     9.7798444151453623e-01
14                                     2.5053597962447327e-01
15                                     4.5407139899306453e-01
16                                     8.9717234768085874e-01
17                                     8.9694748404014879e-01
18                                     2.9331233332004436e-01
19                                     6.2764515500732032e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (18,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        6
2                                                        6
3                                                        6
4                                                        6
5                                                        6
6                                                        1
7                                                        1
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10                                                       1
11                                                       6
12                                                       7
13                                                       1
14                                                       1
15                                                       1
16                                                       1
17                                                      29
   &NA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic population"
                                                         0

0                                      6.1131053914178324e+00
1                                      6.2042004172563310e+00
2                                      5.9174545209160012e+00
3                                      6.2060693595111207e+00
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13                                     7.0878149224253306e-01
14                                     7.0525526913160241e-01
15                                     8.0068153402703701e-01
16                                     1.0927858001590478e+00
17                                     2.8488392889263583e+01
   &ZA [&Type "ArrayOfDoubles", &Dim (18,1)] "Total nuclear charge"
                                                         0

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   &QA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mulliken gross atomic charge"
                                                         0

0                                     -1.1310539141783238e-01
1                                     -2.0420041725633098e-01
2                                      8.2545479083998785e-02
3                                     -2.0606935951112071e-01
4                                     -1.4043210862634048e-01
5                                     -1.2413112897792367e-01
6                                      1.4940696833960265e-01
7                                      1.5082219763986693e-01
8                                      1.4843579656943184e-01
9                                      1.5068855560811634e-01
10                                     1.4851957280016903e-01
11                                     1.9687740382750274e-01
12                                    -4.4346058325543947e-01
13                                     2.9121850775746694e-01
14                                     2.9474473086839759e-01
15                                     1.9931846597296299e-01
16                                    -9.2785800159047804e-02
17                                     5.1160711073641707e-01
   &VA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's total valence"
                                                         0

0                                      3.8703832633954258e+00
1                                      3.9599241676661761e+00
2                                      3.7160485935110819e+00
3                                      3.9114887741778173e+00
4                                      3.9164357478812732e+00
5                                      3.8887333993950834e+00
6                                      9.6409173683975047e-01
7                                      9.6309885977660659e-01
8                                      9.6818159902985224e-01
9                                      9.7450104010455185e-01
10                                     9.6593490547685912e-01
11                                     3.7300332988387437e+00
12                                     3.2067074656272627e+00
13                                     9.2840606593218922e-01
14                                     9.2301949572073860e-01
15                                     9.6309381926607973e-01
16                                     1.0129634597291095e+00
17                                     1.5033790154356765e+00
   &BVA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's bonded valence"
                                                         0

0                                      3.8703832633954782e+00
1                                      3.9599241676662462e+00
2                                      3.7160485935111272e+00
3                                      3.9114887741777631e+00
4                                      3.9164357478813425e+00
5                                      3.8887333993951607e+00
6                                      9.6409173683977478e-01
7                                      9.6309885977664456e-01
8                                      9.6818159902985590e-01
9                                      9.7450104010453931e-01
10                                     9.6593490547688765e-01
11                                     3.7300332988387161e+00
12                                     3.2067074656272165e+00
13                                     9.2840606593218189e-01
14                                     9.2301949572073427e-01
15                                     9.6309381926607296e-01
16                                     1.0129634597291046e+00
17                                     1.5033790154356339e+00
   &FA [&Type "ArrayOfDoubles", &Dim (18,1)] "Mayer's free valence"
                                                         0

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   &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                                     -1.9670863351923242e+03
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 5
   &nAlphaEl [&Type "Integer"] 43
   &nBetaEl [&Type "Integer"] 43
   &nTotalEl [&Type "Integer"] 86
   &finalEn [&Type "Double"]      -1.9670863351923242e+03  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -8.8850687544121683e+01
   &eCorr [&Type "Double"]      -3.8572747348350003e+00
   &eXC [&Type "Double"]      -9.2707962278956686e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$Solvation_Details
   &GeometryIndex 5
   &Solvent [&Type "String"] "CUSTOM"
   &Epsilon [&Type "Double"]       6.0199999999999996e+00
   &Refrac [&Type "Double"]       1.3723000000000001e+00
   &RSolv [&Type "Double"]       1.3000000000000000e+00
   &SurfaceType [&Type "String"] "GAUSSIAN VDW"
   &CPCMDielEnergy [&Type "Double"]      -9.5356842999999997e-02
   &NPoints [&Type "Integer"] 1638
   &SurfaceArea [&Type "Double"]       6.1356138804099999e+02
$End
$SCF_Timings
   &GeometryIndex 5
   &TOTAL [&Type "Double"]       1.4171285800000001e+02
   &PREP [&Type "Double"]       2.1189640000000001e+01
   &FOCK [&Type "Double"]       6.8382077000000010e+01
   &DENS [&Type "Double"]       6.7194439999999958e+00
   &ETOT [&Type "Double"]       3.7239930000000072e+00
   &POP [&Type "Double"]       5.5218720000000019e+00
   &TRAFO [&Type "Double"]       5.2993969999999990e+00
   &DIIS [&Type "Double"]       6.0020340000000019e+00
   &SOSCF [&Type "Double"]       1.5335298999999992e+01
   &XC [&Type "Double"]       2.5822015000000029e+01
   &FOCKSTART [&Type "Double"]       2.4612770000000204e+00
   &SOLV [&Type "Double"]       2.8341999999999814e+00
   &SOLV_INIT [&Type "Double"]       2.1266520000000000e+00
   &SOLV_FINAL [&Type "Double"]       9.9999999747524271e-07
   &INT_BF [&Type "Double"]       5.7659000000015226e-02
   &INT_DENS [&Type "Double"]       5.9249999999998693e-02
   &INT_DENSIO [&Type "Double"]       1.5888556393999999e+04
   &INT_FUNC [&Type "Double"]       4.6340000000384407e-03
   &INT_POT [&Type "Double"]       5.7276000000136662e-02
   &INT_POTIO [&Type "Double"]       1.8299999998987460e-03
   &INT_SUM [&Type "Double"]       4.8470800000001901e-01
   &SPLITRIJ [&Type "Double"]       5.0207179999999916e+00
   &COSX [&Type "Double"]       4.2064670999999990e+01
$End
$VdW_Correction
   &GeometryIndex 5
   &vdW [&Type "Double"]      -3.5745943834500873e-02
$End
$Single_Point_Data
   &GeometryIndex 5
   &FinalEnergy [&Type "Double"]      -1.9671220811361586e+03  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$SCF_Dipole_Moment
   &GeometryIndex 5
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       2.6601930906666045e+00
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      2.0883213730515454e+01
1                                      1.3636504501730999e+00
2                                     -6.0374465295023239e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                     -1.8551220298590998e+01
1                                     -2.3292490785286901e-01
2                                      6.6373579071541888e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      2.3319934319244560e+00
1                                      1.1307255423202309e+00
2                                      5.9991137765186497e-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"]       1.7070599999999999e+02
   &spinDegeneracy [&Type "Integer"] 1
   &elEnergy [&Type "Double"]      -1.9671221063543335e+03
   &transEnergy [&Type "Double"]       1.4162714244859817e-03
   &rotEnergy [&Type "Double"]       1.4162714244859817e-03
   &vibEnergy [&Type "Double"]       5.8036769594412259e-03
   &numOfFreqs [&Type "Integer"] 54
   &freqScalingFactor [&Type "Double"]       1.0000000000000000e+00
   &FREQ [&Type "ArrayOfDoubles", &Units "cm^-1", &Dim (54,1)] 
                                                         0

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4                                      0.0000000000000000e+00
5                                      0.0000000000000000e+00
6                                     -8.2212982685508848e+02
7                                      5.8182757597310811e+01
8                                      8.4127898608400301e+01
9                                      1.7183870092388730e+02
10                                     2.2859396437804887e+02
11                                     2.6060388515522254e+02
12                                     3.6145435810900722e+02
13                                     4.1326002178437136e+02
14                                     4.2765308806719298e+02
15                                     4.9007861278705917e+02
16                                     5.2352176221064769e+02
17                                     5.7922336546402062e+02
18                                     6.3350446557627799e+02
19                                     6.3918800536863228e+02
20                                     6.9596408571892175e+02
21                                     7.1356132308813653e+02
22                                     7.9239086735694650e+02
23                                     8.0912948464150065e+02
24                                     8.6115892815502218e+02
25                                     9.4917593509886842e+02
26                                     9.9183589516451752e+02
27                                     1.0176224425330275e+03
28                                     1.0225314177555809e+03
29                                     1.0493724152087987e+03
30                                     1.0922550537072987e+03
31                                     1.1048967930670078e+03
32                                     1.1444087454555302e+03
33                                     1.1811984171510076e+03
34                                     1.1823363990797502e+03
35                                     1.2083907585925976e+03
36                                     1.2447378485275522e+03
37                                     1.3367857613303522e+03
38                                     1.3693037207842426e+03
39                                     1.4374897465934757e+03
40                                     1.4927044858210299e+03
41                                     1.5322295965569356e+03
42                                     1.6180069326468677e+03
43                                     1.6216521031732586e+03
44                                     1.6413960337034471e+03
45                                     1.7768773117454020e+03
46                                     3.1702078439029951e+03
47                                     3.1748917144921124e+03
48                                     3.1837766894528831e+03
49                                     3.1917865245464768e+03
50                                     3.1979921172809900e+03
51                                     3.2008799914965171e+03
52                                     3.5271851252357815e+03
53                                     3.6290053029201936e+03
   &zpe [&Type "Double"]       1.4132469068660972e-01
   &innerEnergyU [&Type "Double"]      -1.9669721454438386e+03
   &enthalpyH [&Type "Double"]      -1.9669712012347964e+03
   &qEl [&Type "Double"]       0.0000000000000000e+00
   &qRot [&Type "Double"]       1.4274307712912087e-02
   &qVib [&Type "Double"]       9.6460269896227174e-03
   &qTrans [&Type "Double"]       1.9628625261027717e-02
   &entropyS [&Type "Double"]       4.3548959963562520e-02
   &freeEnergyG [&Type "Double"]      -1.9670147501947599e+03
   &isLinear [&Type "Boolean"] false
$End
$Calculation_Info
   &GeometryIndex 5
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 1
   &NumOfAtoms [&Type "Integer"] 18
   &NumOfElectrons [&Type "Integer"] 86
   &NumOfBasisFuncts [&Type "Integer"] 347
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 582
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 5
   &GTOINT [&Type "Double"]       3.8266465299999902e+02
   &SCF [&Type "Double"]       3.0887526400000002e+03
   &SCFGRAD [&Type "Double"]       3.2266812600000026e+02
   &GSTEP [&Type "Double"]       1.8486799999967901e-01
   &FREQ_NUM [&Type "Double"]       4.7252200240000002e+03
   &PROP [&Type "Double"]       5.5659320000004300e+00
   &SUM [&Type "Double"]       8.5250562429999991e+03
$End
