IMoS v1.10 RESULTS FILE 
 

File: AnalIainb.xlsx          Molecule: Tryphenylene

Number of atoms: 30
Molecular Weight:    228.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Tryphenylene is 147.7259 A^2 and the Mobility is 1.6012  cm^2/Vs.
Time taken is a mere 0.38653 seconds 


File: AnalIainb.xlsx          Molecule: NEthylaniline

Number of atoms: 21
Molecular Weight:    122.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for NEthylaniline is 120.0094 A^2 and the Mobility is 2.0625  cm^2/Vs.
Time taken is a mere 0.28349 seconds 


File: AnalIainb.xlsx          Molecule: Dexamethasone

Number of atoms: 58
Molecular Weight:    393.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Dexamethasone is 188.1548 A^2 and the Mobility is 1.228  cm^2/Vs.
Time taken is a mere 0.62136 seconds 


File: AnalIainb.xlsx          Molecule: Acetaminophen

Number of atoms: 21
Molecular Weight:    152.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Acetaminophen is 131.3316 A^2 and the Mobility is 1.8497  cm^2/Vs.
Time taken is a mere 0.28001 seconds 


File: AnalIainb.xlsx          Molecule: Betamethasone

Number of atoms: 58
Molecular Weight:    393.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Betamethasone is 187.8283 A^2 and the Mobility is 1.2301  cm^2/Vs.
Time taken is a mere 0.60927 seconds 


File: AnalIainb.xlsx          Molecule: Anthracene

Number of atoms: 24
Molecular Weight:    178.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Anthracene is 134.3856 A^2 and the Mobility is 1.787  cm^2/Vs.
Time taken is a mere 0.32538 seconds 


File: AnalIainb.xlsx          Molecule: Choline

Number of atoms: 21
Molecular Weight:    104.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Choline is 116.2668 A^2 and the Mobility is 2.1631  cm^2/Vs.
Time taken is a mere 0.28557 seconds 


File: AnalIainb.xlsx          Molecule: Phenanthrene

Number of atoms: 24
Molecular Weight:    178.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Phenanthrene is 133.1571 A^2 and the Mobility is 1.8035  cm^2/Vs.
Time taken is a mere 0.32934 seconds 


File: AnalIainb.xlsx          Molecule: Acetylcholine

Number of atoms: 26
Molecular Weight:    146.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Acetylcholine is 129.6942 A^2 and the Mobility is 1.879  cm^2/Vs.
Time taken is a mere 0.33277 seconds 


File: AnalIainb.xlsx          Molecule: C60

Number of atoms: 60
Molecular Weight:    720.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for C60 is 214.6117 A^2 and the Mobility is 1.0602  cm^2/Vs.
Time taken is a mere 0.69639 seconds 


File: AnalIainb.xlsx          Molecule: C70

Number of atoms: 70
Molecular Weight:    840.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for C70 is 230.1215 A^2 and the Mobility is 0.98609  cm^2/Vs.
Time taken is a mere 0.83533 seconds 


File: AnalIainb.xlsx          Molecule: Naphtalene

Number of atoms: 18
Molecular Weight:    128.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Naphtalene is 117.9358 A^2 and the Mobility is 2.0896  cm^2/Vs.
Time taken is a mere 0.27454 seconds 


File: AnalIainb.xlsx          Molecule: Paracetamol2

Number of atoms: 21
Molecular Weight:    152.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Paracetamol2 is 131.3799 A^2 and the Mobility is 1.849  cm^2/Vs.
Time taken is a mere 0.31986 seconds 


File: AnalIainb.xlsx          Molecule: Pyrene

Number of atoms: 26
Molecular Weight:    202.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Pyrene is 138.4084 A^2 and the Mobility is 1.721  cm^2/Vs.
Time taken is a mere 0.35312 seconds 


File: AnalIainb.xlsx          Molecule: TtEA

Number of atoms: 29
Molecular Weight:    130.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for TtEA is 123.9595 A^2 and the Mobility is 1.9853  cm^2/Vs.
Time taken is a mere 0.37242 seconds 


File: AnalIainb.xlsx          Molecule: TMA

Number of atoms: 17
Molecular Weight:     74.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 10000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for TMA is 102.1622 A^2 and the Mobility is 2.5654  cm^2/Vs.
Time taken is a mere 0.26421 seconds 

PARAMETERS USED: 

Gas: N2 
Reduction Coef: 1.000 
Molecular mass of Gas: 28.00 Da
Alpha polarization: 1.70 A3
Radius of gas: 1.50 A
Temperature: 304 K
Pressure: 101325 Pa

Lennard Jones parameters 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      0.4806000000  2.3000000000
C      0.7449300000  3.5000000000
O      0.6888600000  3.5000000000
N      0.9291600000  4.2000000000
F      0.1922400000  3.4000000000
Cs     0.5814000000  4.2008100000
Na     0.4167763200  3.5000000000
Cl     0.4167763200  3.5000000000
I      0.6300000000  5.4000000000
K      0.4167763200  3.5000000000
Rb     0.4167763200  3.5000000000
P      0.4167763200  3.5000000000
Ca     0.4167763200  3.5000000000
Li     0.4167763200  3.5000000000
S      0.4167763200  3.5000000000
Other  0.4167763200  3.5000000000


           SUMMARY

COLLISION
CROSS SECTION     MOBILITY
     (A^2)        (cm^2/Vs)
---------------------------
  147.725941      1.601211 
  120.009357      2.062545 
  188.154784      1.227955 
  131.331562      1.849687 
  187.828250      1.230090 
  134.385617      1.786996 
  116.266757      2.163055 
  133.157128      1.803483 
  129.694153      1.879017 
  214.611749      1.060191 
  230.121479      0.986089 
  117.935834      2.089606 
  131.379909      1.849006 
  138.408436      1.720991 
  123.959478      1.985318 
  102.162174      2.565352 


                            AnalIainb.xlsx - Sheet #1
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -0.037000     2.847000     0.000000    1.70000    -0.2335540000                12 
    0.878000     3.424000     0.000000    1.10000     0.1696540000          1      1 
   -1.241000     3.538000     0.000000    1.70000     0.0164670000                12 
   -1.236000     4.623000     0.000000    1.10000     0.1477940000        228      1 
   -2.472000     2.840000     0.000000    1.70000    -0.1059910000                12 
   -3.409000     3.388000     0.000000    1.10000     0.1617550000                 1 
   -2.471000     1.468000     0.000000    1.70000    -0.1649070000                12 
   -3.421000     0.953000     0.000000    1.10000     0.1626630000                 1 
   -2.478000    -1.456000     0.000000    1.70000    -0.1645830000                12 
   -3.426000    -0.936000     0.000000    1.10000     0.1626320000                 1 
   -2.487000    -2.828000     0.000000    1.70000    -0.1060860000                12 
   -3.426000    -3.371000     0.000000    1.10000     0.1617320000                 1 
   -1.259000    -3.531000     0.000000    1.70000     0.0156690000                12 
   -1.259000    -4.617000     0.000000    1.10000     0.1479830000                 1 
   -0.051000    -2.847000     0.000000    1.70000    -0.2313680000                12 
    0.860000    -3.429000     0.000000    1.10000     0.1689700000                 1 
    2.504000    -1.391000     0.000000    1.70000    -0.1004450000                12 
    2.535000    -2.473000     0.000000    1.10000     0.1490260000                 1 
    3.721000    -0.705000     0.000000    1.70000    -0.0896240000                12 
    4.653000    -1.261000     0.000000    1.10000     0.1586980000                 1 
    3.725000     0.687000     0.000000    1.70000    -0.0888260000                12 
    4.659000     1.238000     0.000000    1.10000     0.1585220000                 1 
    2.511000     1.379000     0.000000    1.70000    -0.1036130000                12 
    2.547000     2.461000     0.000000    1.10000     0.1500950000                 1 
    0.008000     1.442000     0.000000    1.70000     0.1410250000                12 
   -1.249000     0.719000     0.000000    1.70000     0.0847350000                12 
   -1.252000    -0.713000     0.000000    1.70000     0.0837650000                12 
    0.000000    -1.442000     0.000000    1.70000     0.1406790000                12 
    1.267000    -0.713000     0.000000    1.70000     0.0017150000                12 
    1.271000     0.707000     0.000000    1.70000     0.0054210000                12 


                            AnalIainb.xlsx - Sheet #2
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    0.601000     1.113000    -0.531000    1.70000    -0.2353780000                12 
    1.915000     1.267000    -0.082000    1.70000    -0.0368450000          1     12 
    0.028000    -0.155000    -0.479000    1.70000     0.1903190000                12 
    2.625000     0.166000     0.404000    1.70000    -0.1136680000        122     12 
    0.716000    -1.269000    -0.003000    1.70000    -0.1924850000                12 
    2.028000    -1.098000     0.442000    1.70000    -0.0650150000                12 
   -1.373000    -0.332000    -0.948000    1.55000    -0.4801540000                14 
   -2.441000    -0.504000     0.143000    1.70000     0.1944770000                12 
   -2.604000     0.753000     0.978000    1.70000    -0.3500800000                12 
    0.049000     1.968000    -0.913000    1.10000     0.1692130000                 1 
    2.381000     2.246000    -0.117000    1.10000     0.1510160000                 1 
    3.646000     0.291000     0.749000    1.10000     0.1582860000                 1 
    0.254000    -2.253000     0.018000    1.10000     0.1709160000                 1 
    2.583000    -1.954000     0.811000    1.10000     0.1542010000                 1 
   -1.414000    -1.146000    -1.570000    1.10000     0.3599880000                 1 
   -3.360000    -0.767000    -0.387000    1.10000     0.0664830000                 1 
   -2.119000    -1.360000     0.739000    1.10000     0.0747850000                 1 
   -1.686000     1.013000     1.512000    1.10000     0.1380680000                 1 
   -2.922000     1.608000     0.372000    1.10000     0.1182840000                 1 
   -3.384000     0.572000     1.722000    1.10000     0.1467120000                 1 
   -1.630000     0.474000    -1.527000    1.10000     0.3808760000                 1 


                            AnalIainb.xlsx - Sheet #3
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.833000    -0.486000     0.615000    1.70000    -0.0146550000                12 
    3.517000     0.851000     0.467000    1.70000     0.3633100000          1     12 
    3.519000    -1.595000    -0.113000    1.70000     0.0142560000                12 
    4.663000     0.987000    -0.269000    1.70000    -0.5536040000        393     12 
    4.655000    -1.437000    -0.832000    1.70000    -0.3347500000                12 
    5.231000    -0.133000    -0.926000    1.70000     0.6847390000                12 
    1.353000    -0.282000     0.034000    1.70000     0.2426170000                12 
    0.597000     0.845000     0.779000    1.70000     0.1543020000                12 
    2.870000     2.020000     1.134000    1.70000    -0.1723040000                12 
    1.388000     2.164000     0.706000    1.70000     0.0252320000                12 
    0.554000    -1.596000    -0.198000    1.70000     0.2088760000                12 
   -0.902000    -1.356000    -0.649000    1.70000    -0.2431990000                12 
   -0.800000     1.005000     0.157000    1.70000    -0.0240250000                12 
   -1.647000    -0.296000     0.177000    1.70000     0.3589600000                12 
   -1.745000     2.088000     0.709000    1.70000    -0.2339730000                12 
   -3.175000     1.635000     0.265000    1.70000     0.3736490000                12 
   -2.943000     0.285000    -0.524000    1.70000     0.0720170000                12 
    6.325000    -0.043000    -1.654000    1.52000    -0.5200590000                16 
    2.876000    -0.886000     2.139000    1.70000    -0.4500820000                12 
    0.662000    -2.385000     0.992000    1.52000    -0.6868310000                16 
   -1.923000    -0.798000     1.612000    1.70000    -0.6087070000                12 
    0.499000     0.543000     1.828000    1.10000    -0.0151060000                 1 
   -4.219000    -0.582000    -0.567000    1.70000     0.3555540000                12 
   -4.950000    -1.120000     0.658000    1.70000     0.2133440000                12 
   -6.281000    -1.452000     0.365000    1.52000    -0.6416570000                16 
   -4.706000    -0.825000    -1.665000    1.52000    -0.4602410000                16 
   -2.600000     0.574000    -1.869000    1.52000    -0.6323410000                16 
   -3.944000     2.687000    -0.539000    1.70000    -0.4304240000                12 
   -0.637000     1.238000    -0.900000    1.10000     0.0680730000                 1 
    1.586000     0.188000    -1.291000    1.49000    -0.2900460000                19 
    1.067000    -2.115000    -1.020000    1.10000     0.0482860000                 1 
   -3.760000     1.408000     1.161000    1.10000    -0.0590260000                 1 
    3.081000    -2.583000    -0.007000    1.10000     0.1619420000                 1 
    5.144000     1.958000    -0.365000    1.10000     0.2053780000                 1 
    5.151000    -2.259000    -1.336000    1.10000     0.2196470000                 1 
    2.915000     1.869000     2.221000    1.10000     0.0728480000                 1 
    3.422000     2.938000     0.918000    1.10000     0.0961150000                 1 
    1.352000     2.548000    -0.319000    1.10000     0.0255010000                 1 
    0.915000     2.912000     1.347000    1.10000     0.0309230000                 1 
   -0.884000    -1.033000    -1.694000    1.10000     0.0763100000                 1 
   -1.415000    -2.328000    -0.631000    1.10000     0.0721390000                 1 
   -1.684000     2.161000     1.802000    1.10000     0.0471770000                 1 
   -1.508000     3.077000     0.306000    1.10000     0.0602600000                 1 
    3.914000    -0.888000     2.482000    1.10000     0.1436160000                 1 
    2.314000    -0.177000     2.745000    1.10000     0.1622770000                 1 
    2.443000    -1.874000     2.275000    1.10000     0.1934430000                 1 
    0.044000    -3.126000     0.933000    1.10000     0.4470250000                 1 
   -2.529000    -0.104000     2.198000    1.10000     0.1228360000                 1 
   -2.441000    -1.761000     1.599000    1.10000     0.1168140000                 1 
   -0.994000    -0.965000     2.158000    1.10000     0.1754520000                 1 
   -4.392000    -2.006000     1.005000    1.10000     0.0382410000                 1 
   -4.944000    -0.398000     1.480000    1.10000     0.0770560000                 1 
   -3.312000     0.208000    -2.427000    1.10000     0.4183890000                 1 
   -4.097000     3.583000     0.071000    1.10000     0.1048700000                 1 
   -3.396000     2.969000    -1.441000    1.10000     0.1202840000                 1 
   -4.931000     2.324000    -0.843000    1.10000     0.1104940000                 1 
   -6.341000    -1.622000    -0.590000    1.10000     0.4164470000                 1 
    6.686000     0.860000    -1.693000    1.10000     0.4723320000                 1 


                            AnalIainb.xlsx - Sheet #4
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    0.149000     0.310000    -0.331000    1.70000     0.3508170000                12 
   -0.424000    -0.914000    -0.694000    1.70000    -0.2772420000          1     12 
   -0.628000     1.343000     0.197000    1.70000    -0.2373120000                12 
   -1.784000    -1.116000    -0.499000    1.70000    -0.1900710000        152     12 
   -1.993000     1.142000     0.388000    1.70000    -0.2780500000                12 
   -2.575000    -0.089000     0.043000    1.70000     0.4201720000                12 
   -3.889000    -0.356000     0.201000    1.52000    -0.5620820000                16 
    1.563000     0.544000    -0.568000    1.55000    -0.6023720000                14 
    2.557000    -0.024000     0.074000    1.70000     0.6844390000                12 
    2.383000    -0.951000     1.221000    1.70000    -0.4160540000                12 
    3.808000     0.196000    -0.264000    1.52000    -0.5001810000                16 
    1.789000     1.195000    -1.319000    1.10000     0.3912260000                 1 
    0.182000    -1.699000    -1.136000    1.10000     0.1892000000                 1 
   -0.177000     2.293000     0.467000    1.10000     0.1919660000                 1 
   -2.255000    -2.054000    -0.770000    1.10000     0.2029700000                 1 
   -2.601000     1.940000     0.805000    1.10000     0.1862040000                 1 
   -4.371000     0.399000     0.567000    1.10000     0.4471650000                 1 
    2.526000    -1.981000     0.874000    1.10000     0.1862730000                 1 
    1.392000    -0.859000     1.664000    1.10000     0.1497950000                 1 
    3.163000    -0.744000     1.959000    1.10000     0.1959390000                 1 
    3.941000     0.776000    -1.034000    1.10000     0.4671980000                 1 


                            AnalIainb.xlsx - Sheet #5
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.828000    -0.358000     0.697000    1.70000     0.0732980000                12 
    3.530000     0.922000     0.315000    1.70000     0.3556120000          1     12 
    3.519000    -1.589000     0.210000    1.70000    -0.0114740000                12 
    4.698000     0.909000    -0.398000    1.70000    -0.5731030000        393     12 
    4.676000    -1.578000    -0.492000    1.70000    -0.3422710000                12 
    5.270000    -0.319000    -0.814000    1.70000     0.7040040000                12 
    1.363000    -0.257000     0.049000    1.70000     0.1695020000                12 
    0.603000     0.992000     0.553000    1.70000     0.2627080000                12 
    2.881000     2.201000     0.733000    1.70000    -0.1796590000                12 
    1.408000     2.270000     0.257000    1.70000    -0.0188850000                12 
    0.555000    -1.586000     0.053000    1.70000     0.2640670000                12 
   -0.883000    -1.425000    -0.479000    1.70000    -0.2685270000                12 
   -0.779000     1.047000    -0.123000    1.70000    -0.2094130000                12 
   -1.644000    -0.225000     0.108000    1.70000     0.5586250000                12 
   -1.729000     2.204000     0.223000    1.70000    -0.3534250000                12 
   -3.114000     1.749000    -0.332000    1.70000     0.4012190000                12 
   -2.910000     0.212000    -0.726000    1.70000    -0.0633570000                12 
    6.386000    -0.375000    -1.513000    1.52000    -0.5244070000                16 
    0.624000    -2.128000     1.375000    1.52000    -0.6963410000                16 
    2.830000    -0.461000     2.269000    1.70000    -0.4245090000                12 
    1.633000    -0.045000    -1.333000    1.47000    -0.2925830000                19 
    0.476000     0.888000     1.636000    1.10000    -0.0297600000                 1 
   -1.964000    -0.444000     1.604000    1.70000    -0.4970350000                12 
   -4.226000    -0.593000    -0.640000    1.70000     0.4011790000                12 
   -4.858000    -1.137000     0.633000    1.70000     0.2551210000                12 
   -6.212000    -1.450000     0.451000    1.52000    -0.6571920000                16 
   -4.822000    -0.801000    -1.691000    1.52000    -0.4758700000                16 
   -2.516000     0.182000    -2.096000    1.52000    -0.6554290000                16 
   -4.286000     2.152000     0.573000    1.70000    -0.4211420000                12 
    1.081000    -2.258000    -0.639000    1.10000     0.0356860000                 1 
   -3.280000     2.224000    -1.303000    1.10000     0.0023710000                 1 
    3.066000    -2.536000     0.488000    1.10000     0.1610950000                 1 
    5.192000     1.841000    -0.663000    1.10000     0.2089700000                 1 
    5.177000    -2.483000    -0.817000    1.10000     0.2220970000                 1 
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                            AnalIainb.xlsx - Sheet #6
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    1.233000     0.721000     0.000000    1.70000     0.1008600000                12 
    1.233000    -0.721000     0.000000    1.70000     0.1388430000          1     12 
    2.470000     1.408000     0.000000    1.70000    -0.1435100000                12 
    2.470000    -1.408000     0.000000    1.70000    -0.1711070000        178     12 
    3.671000     0.703000     0.000000    1.70000    -0.0714540000                12 
    3.671000    -0.703000     0.000000    1.70000    -0.0414550000                12 
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    0.000000    -1.407000     0.000000    1.70000    -0.1491950000                12 
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    2.476000     2.494000     0.000000    1.10000     0.1722240000                 1 
    2.476000    -2.494000     0.000000    1.10000     0.1760030000                 1 
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    0.000000     2.494000     0.000000    1.10000     0.1601370000                 1 
    0.000000    -2.494000     0.000000    1.10000     0.1653740000                 1 
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                            AnalIainb.xlsx - Sheet #7
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -0.878000     0.022000     0.000000    1.55000    -0.0210590000                14 
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    1.645000    -1.079000     0.893000    1.10000     0.0421230000                 1 
    1.647000    -1.081000    -0.891000    1.10000     0.0420790000                 1 
    3.633000    -0.154000     0.000000    1.10000     0.4635920000                 1 


                            AnalIainb.xlsx - Sheet #8
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.906000    -1.510000     0.000000    1.70000     0.0009680000                12 
    3.590000    -0.283000     0.000000    1.70000    -0.0782170000          1     12 
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                            AnalIainb.xlsx - Sheet #9
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
   -1.869000     0.087000     0.077000    1.55000     0.0259170000                14 
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    4.375000    -0.454000    -0.341000    1.10000     0.1918500000                 1 
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    3.892000    -0.375000     1.353000    1.10000     0.1784610000                 1 


                            AnalIainb.xlsx - Sheet #10
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    1.847000    -2.424000     1.826000    1.70000    -0.0017640000                12 
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    0.578000     3.429000     0.614000    1.70000     0.0283260000                12 
    0.572000     2.889000     1.947000    1.70000     0.0584840000                12 
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   -1.869000     2.468000     1.741000    1.70000     0.0438050000                12 
   -2.624000     2.339000    -0.601000    1.70000     0.0131160000                12 
   -1.864000     2.990000     0.451000    1.70000    -0.0120870000                12 


                            AnalIainb.xlsx - Sheet #11
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    3.954000    -0.730000     1.004000    1.70000     0.0082280000                12 
    3.954000     0.729000     1.005000    1.70000     0.0048300000          1     12 
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    2.437000     3.011000     0.246000    1.70000     0.1124730000                12 
    3.222000     2.298000    -0.748000    1.70000    -0.0195380000                12 
    2.447000     2.290000    -1.967000    1.70000    -0.0417040000                12 
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                            AnalIainb.xlsx - Sheet #12
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                            AnalIainb.xlsx - Sheet #13
       x             y            z        Radius        Charge                  Atom
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                            AnalIainb.xlsx - Sheet #14
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                            AnalIainb.xlsx - Sheet #15
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                            AnalIainb.xlsx - Sheet #16
       x             y            z        Radius        Charge                  Atom
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   -0.592000     2.045000    -0.047000    1.10000     0.2061000000                 1 
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                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/filefolder/AnalIainb.xlsx savefolder/notsaved.txt       N2

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red_coef 1
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Polarizability 1.7
NrotationsPA 500
NrotationsEHSS 3
NrotationsTM 3
NgastotalEHSS 300000
NgastotalTM 10000
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Timestep 100
Boxdomain 16
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PA 0
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